Started VMI on node cn415(1) rom /etc/vmi/Devices/Shmem/libVMIShmem.so. VMI: Loading protocol GM from /etc/vmi/Devices/GM/libVMIGM-1.4.1pre10.multiport.so. VMI/GM: Max # of Myrinet Nodes: 512, Max Ports: 8. PPP -> 3 VMI: Following protocol drivers were loaded: [1] Shmem VMI Protocol Driver v0.1 (C) 1999 NCSA, University of Illinois [2] GM-1.4 (Multi Port) VMI Protocol Driver v0.3 (C) 2001 NCSA, University of Illinois Started VMI on node cn415(0) Info: NAMD 2.3b2 for Linux-i686-VMI Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Kale et al., J. Comp. Phys. 151:283-312 (1999) Info: in all publications reporting results obtained with NAMD. Info: Info: Sending usage information to NAMD developers via UDP. Info: Sent data is: 1 NAMD 2.3b2 Linux-i686-VMI 2 cn415 jphillip Info: Running on 2 processors. Info: 29775 kB of memory in use. Measuring processor speeds... Done. Info: Changed directory to apoa1 Info: Configuration file is apoa1.namd TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 500 Info: STEPS PER CYCLE 20 Info: MAX SELF PARTITIONS 100 Info: MAX PAIR PARTITIONS 10 Info: PERIODIC CELL BASIS 1 108.861 0 0 Info: PERIODIC CELL BASIS 2 0 108.861 0 Info: PERIODIC CELL BASIS 3 0 0 77.758 Info: PERIODIC CELL CENTER 0 0 0 Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: INITIAL TEMPERATURE 300 Info: CENTER OF MASS MOVING? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: NO DCD TRAJECTORY OUTPUT Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME /usr/tmp/apoa1-out Info: BINARY OUTPUT FILES WILL BE USED Info: NO RESTART FILE Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 13.5 Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16 Info: TIMING OUTPUT STEPS 20 Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 108 108 80 Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 4 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RANDOM NUMBER SEED 74269 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB apoa1.pdb Info: STRUCTURE FILE apoa1.psf Info: PARAMETER file: XPLOR format! (default) Info: PARAMETERS par_all22_prot_lipid.xplor Info: PARAMETERS par_all22_popc.xplor Info: SUMMARY OF PARAMETERS: Info: 177 BONDS Info: 435 ANGLES Info: 446 DIHEDRAL Info: 45 IMPROPER Info: 83 VDW Info: 6 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 92224 ATOMS Info: 70660 BONDS Info: 74136 ANGLES Info: 74130 DIHEDRALS Info: 1402 IMPROPERS Info: 0 EXCLUSIONS Info: 1568 DIHEDRALS WITH MULTIPLE PERIODICITY (BASED ON PSF FILE) Info: 276669 DEGREES OF FREEDOM Info: 32992 HYDROGEN GROUPS Info: TOTAL MASS = 553785 amu Info: TOTAL CHARGE = -14 e Info: ***************************** Info: Entering startup phase 0 with 39511 kB of memory in use. Info: Entering startup phase 1 with 39511 kB of memory in use. Info: Entering startup phase 2 with 50599 kB of memory in use. Info: Entering startup phase 3 with 50599 kB of memory in use. Info: PATCH GRID IS 6 (PERIODIC) BY 6 (PERIODIC) BY 4 (PERIODIC) Info: REMOVING COM VELOCITY 0.00117959 0.0289175 0.0202933 Info: Entering startup phase 4 with 61495 kB of memory in use. Info: PME using 2 processors for FFT and reciprocal sum. Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Entering startup phase 5 with 65239 kB of memory in use. Info: Entering startup phase 6 with 65239 kB of memory in use. Info: Entering startup phase 7 with 65239 kB of memory in use. Warning: NONZERO IMPRECISION IN COULOMB TABLE: 0 1.77636e-15 Info: Entering startup phase 8 with 65239 kB of memory in use. Info: Finished startup with 74815 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 0 12352.4568 14603.1473 4549.0714 48.1066 -362073.7617 24229.5399 0.0000 0.0000 82752.2738 -223539.1660 301.0300 -2570.8409 -3582.4689 921491.4634 ENERGY: 1 18844.4082 15785.9138 4571.2459 53.5352 -361670.8108 24319.4077 0.0000 0.0000 75223.8512 -222872.4487 273.6437 -3225.7509 -3497.6281 921491.4634 ENERGY: 2 29488.6194 18758.6040 4637.0925 69.5540 -360338.7647 24512.0234 0.0000 0.0000 61082.0535 -221790.8180 222.1997 -4357.3022 -3354.8675 921491.4634 ENERGY: 3 29918.6905 22271.8890 4734.9576 94.3383 -358090.2856 24689.9029 0.0000 0.0000 54714.9788 -221665.5286 199.0381 -4475.8043 -3201.8358 921491.4634 ENERGY: 4 19827.4682 25006.8874 4848.8886 125.1326 -355303.8889 24849.5836 0.0000 0.0000 58070.8665 -222575.0620 211.2459 -3414.9415 -3049.7741 921491.4634 ENERGY: 5 13036.3473 26178.7959 4962.9628 158.6498 -352372.2921 25088.6323 0.0000 0.0000 59867.7825 -223079.1216 217.7825 -2404.3250 -2853.6543 921491.4634 ENERGY: 6 18385.4906 25630.3460 5063.5881 191.5050 -349783.2164 25459.6356 0.0000 0.0000 52507.9953 -222544.6559 191.0097 -2362.5838 -2608.2239 921491.4634 ENERGY: 7 27980.5979 23734.7906 5141.9527 220.6178 -347598.0079 25887.6596 0.0000 0.0000 42953.1299 -221679.2592 156.2517 -2684.8515 -2343.8644 921491.4634 ENERGY: 8 28660.4027 21173.3696 5194.4401 243.5490 -345793.2971 26266.0238 0.0000 0.0000 42465.0684 -221790.4434 154.4762 -2278.6206 -2109.3495 921491.4634 ENERGY: 9 20060.8586 18806.4007 5223.1940 258.7495 -344109.9375 26591.7311 0.0000 0.0000 50541.8131 -222627.1906 183.8572 -1195.3910 -1888.9143 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 10 14350.7511 17395.0178 5234.2196 265.4603 -342745.2650 26963.6481 0.0000 0.0000 55373.6395 -223162.5286 201.4341 -604.3052 -1658.3189 921491.4634 ENERGY: 11 18841.9134 17384.8956 5236.2378 263.7885 -341713.0246 27435.0861 0.0000 0.0000 49899.6953 -222651.4078 181.5214 -1130.8540 -1402.6351 921491.4634 ENERGY: 12 26285.2520 18611.6934 5237.4076 254.5714 -340969.2109 27945.8144 0.0000 0.0000 40727.6952 -221906.7769 148.1562 -1970.9270 -1156.7310 921491.4634 ENERGY: 13 25810.1558 20340.2235 5243.3635 239.3554 -340247.5452 28408.4817 0.0000 0.0000 38364.5147 -221841.4507 139.5596 -1962.6467 -949.8192 921491.4634 ENERGY: 14 18229.5294 21618.1818 5255.0119 219.9341 -339811.4685 28840.3651 0.0000 0.0000 43120.5685 -222527.8778 156.8608 -1074.3245 -791.3825 921491.4634 ENERGY: 15 14141.3230 21914.0174 5270.4564 198.4600 -339999.8971 29330.2062 0.0000 0.0000 46274.3883 -222871.0458 168.3335 -308.4145 -655.4181 921491.4634 ENERGY: 16 18533.5938 21379.4762 5286.3854 177.1314 -341073.7403 29909.1371 0.0000 0.0000 43310.7918 -222477.2246 157.5528 -271.0634 -535.6387 921491.4634 ENERGY: 17 24285.5795 20685.3754 5300.2792 158.0480 -342718.3046 30497.9439 0.0000 0.0000 39857.6675 -221933.4110 144.9912 -498.9703 -447.3753 921491.4634 ENERGY: 18 23242.4136 20468.5287 5310.2673 142.6283 -344641.7068 31004.0287 0.0000 0.0000 42309.0065 -222164.8338 153.9085 -333.6727 -410.1188 921491.4634 ENERGY: 19 18143.9431 20989.5299 5316.6991 131.8192 -346529.5480 31434.4398 0.0000 0.0000 47714.2992 -222798.8178 173.5715 4.7804 -393.8295 921491.4634 TIMING: 20 CPU: 262.729, 9.81372/step Wall: 262.729, 9.81372/step, 1.3085 hours remaining, 138511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 20 17965.5069 22054.9973 5321.8172 125.9638 -348206.1505 31862.6187 0.0000 0.0000 47960.4272 -222914.8193 174.4669 -166.9727 -348.2421 921491.4634 ENERGY: 21 24039.1421 23261.1506 5329.8149 124.9652 -349366.5685 32291.6446 0.0000 0.0000 42039.3840 -222280.4671 152.9277 -804.4680 -249.4577 921491.4634 ENERGY: 22 27739.0464 24128.7766 5344.8280 128.0342 -349763.5521 32625.8461 0.0000 0.0000 37948.0926 -221848.9282 138.0447 -986.9595 -132.9780 921491.4634 ENERGY: 23 23247.6195 24272.4978 5370.4267 134.1641 -349332.6427 32798.0442 0.0000 0.0000 41280.9363 -222228.9541 150.1687 -188.3288 -29.9387 921491.4634 ENERGY: 24 16511.8028 23459.5955 5407.7260 142.1778 -348420.3059 32880.6124 0.0000 0.0000 47144.4566 -222873.9348 171.4986 907.2184 68.3279 921491.4634 ENERGY: 25 16917.9774 21778.2419 5454.8986 151.0021 -347594.2572 32989.6286 0.0000 0.0000 47486.3053 -222816.2032 172.7421 1234.0234 193.4792 921491.4634 ENERGY: 26 23581.2517 19675.3681 5506.8491 159.5875 -347249.8406 33136.3841 0.0000 0.0000 43029.5345 -222160.8656 156.5296 698.5320 317.2893 921491.4634 ENERGY: 27 26456.6578 17946.7073 5557.4984 167.2899 -347403.8160 33225.3903 0.0000 0.0000 42147.2250 -221903.0473 153.3200 136.8214 391.4365 921491.4634 ENERGY: 28 21041.4548 17329.1359 5601.2358 173.7562 -347813.2785 33197.2216 0.0000 0.0000 47975.5890 -222494.8853 174.5220 24.6095 398.1963 921491.4634 ENERGY: 29 15396.3290 18061.9498 5634.3632 178.8633 -348340.9339 33114.0594 0.0000 0.0000 52817.2995 -223138.0697 192.1348 -139.5636 390.8274 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 30 18751.3166 19659.9932 5655.0730 182.5486 -348790.2975 33060.9365 0.0000 0.0000 48617.0310 -222863.3986 176.8554 -857.3116 413.9295 921491.4634 ENERGY: 31 27694.5932 21259.1838 5664.2788 184.9291 -348929.5872 33008.3103 0.0000 0.0000 39136.7138 -221981.5782 142.3686 -1532.8502 459.4633 921491.4634 ENERGY: 32 30068.2861 22087.7461 5665.1957 186.2528 -348469.1890 32843.5229 0.0000 0.0000 35956.7788 -221661.4065 130.8009 -995.3291 475.5541 921491.4634 ENERGY: 33 21814.4443 21866.1207 5662.7074 186.8471 -347503.8033 32533.7155 0.0000 0.0000 43073.5096 -222366.4588 156.6896 883.5360 438.2166 921491.4634 ENERGY: 34 13147.3116 20822.2757 5661.3992 187.1343 -346393.9735 32190.4085 0.0000 0.0000 51261.5103 -223123.9339 186.4753 2703.6094 366.8354 921491.4634 ENERGY: 35 14939.6564 19533.2374 5664.6044 187.4825 -345707.8407 31926.7518 0.0000 0.0000 50536.7243 -222919.3840 183.8387 2976.3652 275.5414 921491.4634 ENERGY: 36 23992.4032 18619.4978 5673.2510 188.1411 -345737.5526 31727.7347 0.0000 0.0000 43465.0655 -222071.4593 158.1140 1708.7171 138.5040 921491.4634 ENERGY: 37 27662.2268 18556.0007 5686.0162 189.1736 -346400.2314 31489.4522 0.0000 0.0000 41035.8269 -221781.5352 149.2771 100.6168 -82.4741 921491.4634 ENERGY: 38 21417.9389 19485.8068 5699.4391 190.5896 -347297.8757 31169.4665 0.0000 0.0000 46867.8881 -222466.7467 170.4925 -1059.0766 -366.3417 921491.4634 ENERGY: 39 14905.2262 21194.3340 5709.6113 192.2158 -348062.9378 30838.9445 0.0000 0.0000 52072.4130 -223150.1930 189.4251 -2087.5178 -634.6429 921491.4634 TIMING: 40 CPU: 458.951, 9.81112/step Wall: 458.951, 9.81112/step, 1.25364 hours remaining, 138511 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 40 18175.3593 23091.9473 5712.9371 193.7351 -348398.4413 30569.2988 0.0000 0.0000 47793.1214 -222862.0424 173.8582 -3322.4776 -817.0980 921491.4634 ENERGY: 41 27454.8743 24388.3749 5707.1931 194.7032 -347996.2274 30319.7050 0.0000 0.0000 37998.4795 -221932.8973 138.2280 -4039.6487 -912.2534 921491.4634 ENERGY: 42 30245.9360 24360.9608 5691.6438 194.6822 -346664.6408 29990.2616 0.0000 0.0000 34554.7221 -221626.4342 125.7006 -3072.5655 -959.4583 921491.4634 ENERGY: 43 22419.9637 22840.1558 5668.3986 193.3182 -344561.3462 29565.6979 0.0000 0.0000 41572.6550 -222301.1570 151.2299 -471.8791 -984.6199 921491.4634 ENERGY: 44 13688.4090 20366.1968 5642.0670 190.5056 -342301.7090 29147.7515 0.0000 0.0000 50206.1723 -223060.6069 182.6363 2121.6623 -990.5428 921491.4634 ENERGY: 45 14321.4063 17966.5579 5618.8540 186.4748 -340529.7811 28826.5231 0.0000 0.0000 50723.4155 -222886.5494 184.5178 2988.9627 -986.3706 921491.4634 ENERGY: 46 21810.6554 16543.1507 5604.0209 181.6745 -339671.2287 28585.0011 0.0000 0.0000 44777.2545 -222169.4716 162.8873 1921.0947 -1019.9935 921491.4634 ENERGY: 47 25437.8371 16504.7304 5601.0154 176.7221 -339657.9488 28339.0582 0.0000 0.0000 41682.3518 -221916.2339 151.6289 -26.9372 -1125.8442 921491.4634 ENERGY: 48 21357.5090 17642.4138 5610.4034 172.2810 -340167.0818 28053.3022 0.0000 0.0000 44880.0401 -222451.1323 163.2613 -1945.3083 -1285.0393 921491.4634 ENERGY: 49 16985.3537 19390.6022 5630.3278 169.0121 -340784.2219 27774.0732 0.0000 0.0000 47923.0099 -222911.8430 174.3307 -3709.4557 -1434.3824 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 50 19512.3274 21075.3077 5656.6882 167.3306 -341202.9223 27544.8662 0.0000 0.0000 44585.1118 -222661.2903 162.1884 -5176.6270 -1516.9303 921491.4634 ENERGY: 51 25615.9431 22157.8730 5684.9276 167.4746 -341126.1334 27328.9782 0.0000 0.0000 38129.3338 -222041.6032 138.7040 -5569.0710 -1523.3638 921491.4634 ENERGY: 52 26599.5790 22300.8022 5710.5529 169.4114 -340421.8021 27055.6994 0.0000 0.0000 36644.3515 -221941.4057 133.3021 -4115.7489 -1481.0118 921491.4634 ENERGY: 53 20876.6383 21508.4527 5730.1472 172.8903 -339217.4889 26725.0717 0.0000 0.0000 41780.5328 -222423.7559 151.9861 -1222.6062 -1405.3353 921491.4634 ENERGY: 54 15863.6295 20168.3227 5741.5297 177.3856 -338073.5186 26417.8092 0.0000 0.0000 46874.2694 -222830.5724 170.5157 1576.5520 -1311.3935 921491.4634 ENERGY: 55 17325.1598 18996.7297 5745.1675 182.3525 -337579.2233 26194.8395 0.0000 0.0000 46522.3685 -222612.6060 169.2356 2877.6495 -1227.6996 921491.4634 ENERGY: 56 21834.7087 18663.5592 5743.6589 187.2691 -338017.4606 26036.2109 0.0000 0.0000 43350.8697 -222201.1842 157.6985 2454.4038 -1195.6442 921491.4634 ENERGY: 57 22701.7371 19414.2159 5740.7570 191.7057 -339107.6124 25882.7744 0.0000 0.0000 42990.4457 -222185.9767 156.3874 909.4524 -1234.3008 921491.4634 ENERGY: 58 19883.4060 20861.6710 5739.1625 195.2453 -340404.3114 25718.1282 0.0000 0.0000 45412.5580 -222594.1405 165.1984 -1173.7664 -1315.1303 921491.4634 ENERGY: 59 19374.3747 22284.0254 5740.2027 197.5683 -341451.8797 25574.1874 0.0000 0.0000 45544.2637 -222737.2575 165.6775 -3452.3219 -1380.5213 921491.4634 TIMING: 60 CPU: 655.537, 9.82928/step Wall: 655.537, 9.82928/step, 1.20136 hours remaining, 144127 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 60 23449.5618 23017.6810 5743.3642 198.4363 -341915.2556 25462.3715 0.0000 0.0000 41666.5942 -222377.2465 151.5716 -5260.7876 -1393.1203 921491.4634 ENERGY: 61 26674.7927 22795.6772 5746.9984 197.7625 -341507.3029 25336.2854 0.0000 0.0000 38754.3268 -222001.4600 140.9776 -5590.9232 -1345.1249 921491.4634 ENERGY: 62 23713.4016 21736.8983 5748.3993 195.5102 -340178.4293 25148.9760 0.0000 0.0000 41422.2889 -222212.9550 150.6829 -3955.3657 -1258.0797 921491.4634 ENERGY: 63 17514.2909 20290.2278 5745.1997 191.8568 -338254.7924 24925.5533 0.0000 0.0000 46858.5829 -222729.0811 170.4586 -1168.0484 -1147.7649 921491.4634 ENERGY: 64 15617.7642 18981.2689 5735.7990 187.1746 -336396.0000 24738.7918 0.0000 0.0000 48293.1731 -222842.0284 175.6773 1228.8435 -1045.6269 921491.4634 ENERGY: 65 19705.6361 18234.5083 5720.3376 182.0596 -335286.5259 24621.7171 0.0000 0.0000 44429.9446 -222392.3226 161.6239 2268.4593 -982.6980 921491.4634 ENERGY: 66 23379.3198 18178.8913 5700.6416 177.0883 -335167.4193 24541.0523 0.0000 0.0000 41150.1698 -222040.2562 149.6930 2066.8849 -1014.3901 921491.4634 ENERGY: 67 21519.5861 18700.7293 5680.7504 172.8625 -335835.2317 24451.2465 0.0000 0.0000 43013.0997 -222296.9572 156.4698 1082.1839 -1150.7748 921491.4634 ENERGY: 68 17680.6202 19473.4234 5665.6118 169.8445 -336816.7524 24355.0933 0.0000 0.0000 46695.0986 -222777.0606 169.8639 -573.3790 -1351.7919 921491.4634 ENERGY: 69 18842.4763 20094.5663 5659.7334 168.3398 -337777.7145 24286.5792 0.0000 0.0000 45946.9665 -222779.0530 167.1424 -2819.7002 -1556.2227 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 70 24924.5818 20195.1310 5665.1980 168.3680 -338344.4739 24244.2070 0.0000 0.0000 40895.8170 -222251.1711 148.7677 -4879.2358 -1726.0790 921491.4634 ENERGY: 71 28189.8271 19687.0889 5681.7654 169.8512 -338280.6831 24173.9410 0.0000 0.0000 38448.3190 -221929.8904 139.8644 -5556.5839 -1854.9646 921491.4634 ENERGY: 72 23727.6600 18857.6801 5706.8662 172.6036 -337528.2128 24038.3952 0.0000 0.0000 42738.3499 -222286.6577 155.4704 -4380.5896 -1949.2434 921491.4634 ENERGY: 73 16493.2869 18282.5319 5736.5766 176.3701 -336410.7766 23875.1383 0.0000 0.0000 48993.3012 -222853.5717 178.2242 -2231.7263 -1995.1378 921491.4634 ENERGY: 74 14920.3250 18445.5880 5765.7959 180.7323 -335459.2382 23754.9764 0.0000 0.0000 49505.8495 -222885.9710 180.0887 -528.7514 -2004.7256 921491.4634 ENERGY: 75 19899.6413 19448.4303 5789.8056 185.2403 -335174.0322 23698.7497 0.0000 0.0000 43811.0541 -222341.1109 159.3726 44.5265 -2014.6707 921491.4634 ENERGY: 76 24088.0845 20909.5971 5804.9696 189.4304 -335690.6786 23665.5932 0.0000 0.0000 39065.9944 -221967.0094 142.1114 -169.9742 -2072.3949 921491.4634 ENERGY: 77 22199.2688 22223.0501 5809.9319 192.8994 -336701.6770 23613.9881 0.0000 0.0000 40464.2889 -222198.2497 147.1980 -667.4984 -2170.5200 921491.4634 ENERGY: 78 17886.0040 22851.3488 5805.4285 195.2660 -337741.3197 23553.3961 0.0000 0.0000 44753.0508 -222696.8255 162.7993 -1455.3310 -2280.3548 921491.4634 ENERGY: 79 18108.1457 22595.0994 5794.6681 196.2477 -338413.0006 23516.3263 0.0000 0.0000 45459.4055 -222743.1080 165.3688 -2700.7420 -2354.9331 921491.4634 TIMING: 80 CPU: 851.926, 9.81945/step Wall: 851.926, 9.81945/step, 1.1456 hours remaining, 147871 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 80 23193.1691 21560.0595 5781.8894 195.6589 -338486.0933 23496.1480 0.0000 0.0000 41930.4078 -222328.7605 152.5313 -3991.2537 -2383.6335 921491.4634 ENERGY: 81 26423.0625 20084.9456 5771.1023 193.5007 -337763.9140 23440.7456 0.0000 0.0000 39839.6536 -222010.9037 144.9257 -4454.8477 -2357.7889 921491.4634 ENERGY: 82 23281.9371 18596.7905 5764.2398 189.9461 -336325.0863 23318.6870 0.0000 0.0000 42895.4658 -222278.0200 156.0419 -3680.4772 -2299.1994 921491.4634 ENERGY: 83 17463.4124 17611.3799 5761.4801 185.4555 -334548.5504 23165.5395 0.0000 0.0000 47631.4992 -222729.7839 173.2703 -2286.4393 -2211.4920 921491.4634 ENERGY: 84 15692.0180 17521.7626 5761.2959 180.7101 -333070.6392 23043.3664 0.0000 0.0000 48072.9158 -222798.5705 174.8761 -1303.6178 -2120.7201 921491.4634 ENERGY: 85 19034.4746 18377.7125 5761.3317 176.5395 -332350.3410 22972.2316 0.0000 0.0000 43641.9390 -222386.1119 158.7574 -1159.9764 -2033.3543 921491.4634 ENERGY: 86 22361.2997 19720.3284 5758.5583 173.6090 -332514.8484 22921.5340 0.0000 0.0000 39480.2315 -222099.2875 143.6182 -1481.3382 -1993.5759 921491.4634 ENERGY: 87 21898.5873 20858.8186 5750.7775 172.4431 -333299.4476 22859.7458 0.0000 0.0000 39513.3005 -222245.7748 143.7385 -1804.8508 -2004.1602 921491.4634 ENERGY: 88 19807.2120 21236.1281 5737.2297 173.3188 -334313.4250 22793.0912 0.0000 0.0000 42007.3349 -222559.1104 152.8111 -2087.4440 -2045.4869 921491.4634 ENERGY: 89 20138.2919 20745.5552 5719.3133 176.3160 -335202.8383 22743.7115 0.0000 0.0000 43113.7523 -222565.8980 156.8360 -2459.5314 -2072.7996 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 90 22711.6058 19691.0673 5699.8921 181.1112 -335712.1196 22705.2873 0.0000 0.0000 42377.6784 -222345.4775 154.1583 -2731.7858 -2082.2402 921491.4634 ENERGY: 91 23737.6012 18627.1140 5683.0576 187.2278 -335678.4223 22643.5945 0.0000 0.0000 42539.3848 -222260.4424 154.7466 -2564.1317 -2080.4669 921491.4634 ENERGY: 92 21523.8240 18060.4534 5672.6737 194.0389 -335129.0854 22543.7242 0.0000 0.0000 44665.3095 -222469.0616 162.4801 -1966.5452 -2080.5301 921491.4634 ENERGY: 93 18788.3605 18281.6000 5671.3716 200.9121 -334319.2990 22433.8021 0.0000 0.0000 46311.8850 -222631.3677 168.4699 -1431.4950 -2069.8267 921491.4634 ENERGY: 94 18530.9333 19242.9926 5679.4418 207.1115 -333693.3121 22351.2208 0.0000 0.0000 45144.9175 -222536.6946 164.2248 -1398.3024 -2064.9691 921491.4634 ENERGY: 95 20040.4603 20654.3448 5695.3527 212.0385 -333603.7028 22302.2720 0.0000 0.0000 42387.6978 -222311.5368 154.1948 -1856.0894 -2085.1068 921491.4634 ENERGY: 96 20584.1089 22050.3794 5716.0483 215.1948 -334091.9027 22265.7452 0.0000 0.0000 40970.7046 -222289.7215 149.0402 -2454.2752 -2144.2728 921491.4634 ENERGY: 97 19809.1324 22949.2005 5737.7476 216.2281 -334886.9670 22225.8459 0.0000 0.0000 41505.2382 -222443.5744 150.9846 -2948.2873 -2215.6244 921491.4634 ENERGY: 98 19979.7553 22958.8335 5756.3117 214.8683 -335616.8460 22188.2252 0.0000 0.0000 41993.4237 -222525.4283 152.7605 -3258.8348 -2273.8313 921491.4634 ENERGY: 99 22029.8946 22024.0771 5768.5777 211.0973 -336009.8262 22159.4840 0.0000 0.0000 41425.1790 -222391.5166 150.6934 -3294.8526 -2298.3001 921491.4634 Info: Load balance cycle 0 using Alg7 Info: Balancing from 0 = 1.02 to 18=1.2 dCurOverload=1.2 max=1145.85 avg=954.873 Info: Refinement at overLoad=1.02 Info: min = 935.986 processor 0 Info: max = 973.759 processor 1 Info: total = 1909.75 average = 954.873 Alg7 finish time: 1.840363. Info: Initial time: 2 CPUs 9.82748 s/step 113.744 days/ns 152191 kB memory TIMING: 100 CPU: 1051.29, 9.96829/step Wall: 1051.29, 9.96829/step, 1.10759 hours remaining, 152191 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 100 23587.3033 20475.3705 5773.0375 205.1511 -335896.4665 22125.8127 0.0000 0.0000 41455.8059 -222273.9854 150.8048 -2853.8753 -2295.9588 921491.4634 ENERGY: 101 22287.3033 18933.8486 5770.3899 197.5201 -335238.2463 22065.4122 0.0000 0.0000 43590.2947 -222393.4775 158.5695 -1939.4067 -2264.2580 921491.4634 ENERGY: 102 19420.3368 17951.6557 5762.8058 188.8891 -334088.2291 21980.8039 0.0000 0.0000 46153.7204 -222630.0175 167.8945 -971.7211 -2216.7905 921491.4634 ENERGY: 103 18429.6601 17794.2520 5753.5000 180.0833 -332765.4507 21898.9939 0.0000 0.0000 46061.5877 -222647.3736 167.5594 -568.0805 -2163.6913 921491.4634 ENERGY: 104 20135.5157 18313.1211 5745.4363 171.9705 -331716.6259 21838.6951 0.0000 0.0000 43114.8215 -222397.0658 156.8399 -963.7086 -2134.1103 921491.4634 ENERGY: 105 21674.8144 19112.5141 5740.5771 165.3638 -331353.5966 21791.8714 0.0000 0.0000 40663.3116 -222205.1442 147.9220 -1849.5031 -2141.6140 921491.4634 ENERGY: 106 20688.3531 19760.1620 5739.0353 160.9481 -331684.6966 21743.4901 0.0000 0.0000 41270.8883 -222321.8197 150.1321 -2750.5966 -2194.4052 921491.4634 ENERGY: 107 18828.1853 20041.3667 5739.7934 159.1631 -332486.5708 21693.8768 0.0000 0.0000 43452.4212 -222571.7643 158.0680 -3485.6996 -2266.5256 921491.4634 ENERGY: 108 19374.7513 19955.6333 5740.9972 160.1492 -333435.9308 21654.4734 0.0000 0.0000 43952.1732 -222597.7532 159.8859 -4038.7856 -2327.3055 921491.4634 ENERGY: 109 22394.0498 19651.8549 5740.7057 163.7566 -334323.6725 21623.9272 0.0000 0.0000 42380.9055 -222368.4727 154.1701 -4222.2579 -2356.1067 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 110 24310.7304 19315.3187 5736.8738 169.5643 -334907.1654 21583.6869 0.0000 0.0000 41568.0405 -222222.9507 151.2131 -3675.4409 -2357.7758 921491.4634 ENERGY: 111 22660.5955 19186.3869 5728.6090 176.9885 -335028.8321 21518.8690 0.0000 0.0000 43385.4016 -222371.9815 157.8242 -2391.0570 -2339.7841 921491.4634 ENERGY: 112 19381.8232 19463.5177 5716.4072 185.3623 -334677.6435 21440.9644 0.0000 0.0000 45860.8151 -222628.7536 166.8290 -941.7435 -2310.7206 921491.4634 ENERGY: 113 18216.1603 20180.8094 5702.4490 194.0322 -334046.4884 21376.2387 0.0000 0.0000 45761.5784 -222615.2204 166.4680 -102.3934 -2275.3210 921491.4634 ENERGY: 114 19843.9975 21062.4103 5689.3792 202.2945 -333472.4341 21337.7793 0.0000 0.0000 42964.6853 -222371.8882 156.2937 -187.5055 -2263.0882 921491.4634 ENERGY: 115 21448.4479 21679.6564 5680.2429 209.5307 -333239.9722 21316.4663 0.0000 0.0000 40710.1044 -222195.5237 148.0922 -973.1218 -2297.9951 921491.4634 ENERGY: 116 20838.2579 21694.4192 5677.2615 215.2236 -333429.0402 21301.5118 0.0000 0.0000 41385.0915 -222317.2747 150.5476 -2063.6589 -2381.6239 921491.4634 ENERGY: 117 19309.7302 21105.1705 5681.4215 219.0425 -333858.2284 21295.0895 0.0000 0.0000 43732.9985 -222514.7757 159.0886 -3249.0940 -2481.0703 921491.4634 ENERGY: 118 19488.7485 20180.1706 5691.5868 220.7068 -334305.8450 21303.7102 0.0000 0.0000 44852.5130 -222568.4092 163.1611 -4337.4061 -2562.4550 921491.4634 ENERGY: 119 21608.8171 19327.4368 5705.7185 220.1522 -334582.5807 21318.6655 0.0000 0.0000 43971.5386 -222430.2520 159.9564 -5004.6535 -2605.1112 921491.4634 TIMING: 120 CPU: 1252.4, 10.0553/step Wall: 1252.4, 10.0553/step, 1.0614 hours remaining, 160255 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 120 23278.7489 18843.5015 5721.1113 217.5089 -334559.3271 21317.9131 0.0000 0.0000 42838.0018 -222342.5415 155.8329 -4864.5745 -2611.5021 921491.4634 ENERGY: 121 22753.8297 18833.9851 5735.1156 213.1884 -334109.3945 21287.1806 0.0000 0.0000 42902.9070 -222383.1881 156.0690 -3848.7672 -2574.7015 921491.4634 ENERGY: 122 20911.3217 19183.7923 5744.9152 207.6393 -333246.0972 21235.1016 0.0000 0.0000 43471.2668 -222492.0603 158.1365 -2312.6619 -2505.5788 921491.4634 ENERGY: 123 19716.6582 19702.2271 5748.9497 201.5073 -332195.6726 21181.3311 0.0000 0.0000 43159.1478 -222485.8515 157.0011 -881.3705 -2424.7566 921491.4634 ENERGY: 124 19701.7353 20151.8504 5747.1967 195.4810 -331340.9878 21138.0603 0.0000 0.0000 42008.6521 -222398.0119 152.8159 -50.4978 -2372.8243 921491.4634 ENERGY: 125 19961.8513 20319.7036 5741.5019 190.2905 -331002.3924 21106.9764 0.0000 0.0000 41347.6158 -222334.4529 150.4113 -45.1001 -2372.0154 921491.4634 ENERGY: 126 19913.8793 20060.3728 5734.4102 186.3235 -331257.3431 21089.5048 0.0000 0.0000 41888.6066 -222384.2458 152.3792 -816.1319 -2432.3672 921491.4634 ENERGY: 127 20034.1245 19457.5508 5728.8730 183.8511 -331985.2721 21088.5108 0.0000 0.0000 43047.2743 -222445.0876 156.5942 -2178.4063 -2534.8100 921491.4634 ENERGY: 128 20681.9261 18818.3076 5727.0308 182.9172 -332977.2870 21101.0563 0.0000 0.0000 44006.3147 -222459.7343 160.0829 -3755.0742 -2656.6962 921491.4634 ENERGY: 129 21368.2892 18554.7985 5729.8504 183.4686 -333997.8296 21115.0626 0.0000 0.0000 44607.0899 -222439.2705 162.2683 -5050.2574 -2765.4428 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 130 21553.6106 18898.7780 5736.4507 185.0192 -334776.0188 21118.0546 0.0000 0.0000 44811.1488 -222472.9569 163.0106 -5590.7026 -2843.8505 921491.4634 ENERGY: 131 21530.9972 19804.6650 5745.0870 187.0956 -335083.2699 21105.7191 0.0000 0.0000 44221.5099 -222488.1962 160.8657 -5218.5987 -2874.4990 921491.4634 ENERGY: 132 21696.5188 20951.9815 5753.4444 189.2232 -334841.7428 21081.3972 0.0000 0.0000 42732.1281 -222437.0496 155.4477 -4072.9654 -2858.1017 921491.4634 ENERGY: 133 21569.7014 21939.4315 5759.4050 191.1376 -334187.7197 21049.8626 0.0000 0.0000 41346.5738 -222331.6078 150.4075 -2498.5513 -2807.7644 921491.4634 ENERGY: 134 20380.1740 22407.7419 5761.0446 192.4922 -333420.8575 21018.1068 0.0000 0.0000 41320.1620 -222341.1360 150.3114 -908.2818 -2760.9574 921491.4634 ENERGY: 135 18735.1531 22221.9388 5757.7064 193.2251 -332860.3480 20999.0540 0.0000 0.0000 42497.1271 -222456.1434 154.5929 136.4665 -2746.6799 921491.4634 ENERGY: 136 18381.4573 21453.0773 5750.0864 193.4037 -332655.7515 21006.3412 0.0000 0.0000 43348.3537 -222523.0319 157.6894 145.6533 -2777.9225 921491.4634 ENERGY: 137 19975.5725 20347.8293 5740.3096 193.2572 -332832.5940 21040.1184 0.0000 0.0000 43092.4484 -222443.0586 156.7585 -983.7454 -2842.6475 921491.4634 ENERGY: 138 21874.8521 19195.4787 5730.8547 192.8766 -333203.4366 21083.5442 0.0000 0.0000 42784.9660 -222340.8643 155.6399 -2766.5048 -2928.9551 921491.4634 ENERGY: 139 22116.0305 18330.1119 5724.2505 192.4679 -333575.3392 21115.6453 0.0000 0.0000 43705.6793 -222391.1538 158.9892 -4502.8916 -3016.7716 921491.4634 TIMING: 140 CPU: 1453.64, 10.0623/step Wall: 1453.64, 10.0623/step, 1.00623 hours remaining, 163999 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 140 20992.6010 17997.1581 5722.1740 192.2140 -333726.9488 21127.4183 0.0000 0.0000 45144.2494 -222551.1340 164.2224 -5669.5913 -3081.9991 921491.4634 ENERGY: 141 20605.2186 18251.9203 5725.3083 192.2642 -333525.1379 21120.3184 0.0000 0.0000 45039.8842 -222590.2238 163.8427 -6066.9309 -3088.6117 921491.4634 ENERGY: 142 21702.7421 18860.4305 5732.9228 192.6003 -332879.0339 21093.2839 0.0000 0.0000 42868.0672 -222428.9871 155.9422 -5589.4695 -3031.1435 921491.4634 ENERGY: 143 22457.6181 19468.7636 5743.5742 193.1826 -331957.5989 21040.0503 0.0000 0.0000 40797.9967 -222256.4133 148.4119 -4245.7450 -2930.0669 921491.4634 ENERGY: 144 21007.3338 19787.0050 5755.2166 193.9150 -331097.8447 20965.2342 0.0000 0.0000 41087.3126 -222301.8274 149.4644 -2329.1536 -2826.8881 921491.4634 ENERGY: 145 18390.7606 19760.7589 5765.7577 194.6436 -330692.1963 20892.9358 0.0000 0.0000 43191.0834 -222496.2563 157.1173 -548.9799 -2744.0219 921491.4634 ENERGY: 146 17494.3913 19517.0949 5773.0762 195.1974 -330883.4509 20850.7429 0.0000 0.0000 44468.0638 -222584.8843 161.7626 331.6061 -2699.8456 921491.4634 ENERGY: 147 19349.0817 19284.4040 5776.1297 195.3841 -331633.2827 20843.8078 0.0000 0.0000 43729.9312 -222454.5441 159.0775 -43.1188 -2699.0883 921491.4634 ENERGY: 148 21731.1612 19240.1445 5775.1360 195.0156 -332748.3503 20852.0604 0.0000 0.0000 42647.1449 -222307.6878 155.1386 -1377.0888 -2743.7097 921491.4634 ENERGY: 149 22154.1000 19476.6232 5771.6401 193.9272 -333952.9713 20853.5492 0.0000 0.0000 43165.2626 -222337.8690 157.0234 -3059.3246 -2815.7187 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 150 21015.9027 19956.3842 5767.3087 192.0924 -334899.3824 20845.5901 0.0000 0.0000 44606.5893 -222515.5150 162.2665 -4525.0234 -2883.4389 921491.4634 ENERGY: 151 20656.1135 20586.9287 5763.7528 189.5631 -335303.4414 20835.7380 0.0000 0.0000 44710.6372 -222560.7081 162.6450 -5457.7474 -2909.1830 921491.4634 ENERGY: 152 21757.0248 21203.4214 5761.8054 186.4838 -335072.1163 20820.7636 0.0000 0.0000 42914.6701 -222427.9471 156.1118 -5610.0489 -2879.6787 921491.4634 ENERGY: 153 22396.4553 21618.6030 5761.5688 183.0546 -334307.6925 20787.1761 0.0000 0.0000 41296.2806 -222264.5540 150.2245 -4830.5545 -2802.0212 921491.4634 ENERGY: 154 20952.1354 21640.3349 5761.9240 179.5646 -333344.9186 20735.3797 0.0000 0.0000 41746.1283 -222329.4516 151.8609 -3239.8368 -2708.9861 921491.4634 ENERGY: 155 18734.5493 21249.5939 5761.4995 176.3182 -332564.0995 20691.4863 0.0000 0.0000 43448.4566 -222502.1957 158.0535 -1461.1280 -2625.5302 921491.4634 ENERGY: 156 18312.4475 20599.9072 5758.8573 173.6448 -332218.9173 20684.3969 0.0000 0.0000 44137.5519 -222552.1116 160.5603 -270.7165 -2573.1554 921491.4634 ENERGY: 157 20043.0831 19943.2667 5753.0950 171.8898 -332363.0691 20715.8005 0.0000 0.0000 43325.6929 -222410.2410 157.6070 -96.6265 -2556.3533 921491.4634 ENERGY: 158 21695.0861 19425.3244 5743.5671 171.3407 -332829.8146 20761.5948 0.0000 0.0000 42713.6802 -222319.2213 155.3806 -778.0369 -2588.3516 921491.4634 ENERGY: 159 21695.6572 19084.6415 5730.9320 172.1897 -333376.4064 20800.8074 0.0000 0.0000 43483.5977 -222408.5809 158.1814 -1940.1922 -2662.3070 921491.4634 TIMING: 160 CPU: 1655.4, 10.0876/step Wall: 1655.4, 10.0876/step, 0.952716 hours remaining, 167743 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 160 21093.2882 18859.3050 5717.0754 174.4913 -333735.9231 20833.5617 0.0000 0.0000 44515.8577 -222542.3438 161.9365 -3254.9471 -2754.2559 921491.4634 ENERGY: 161 21561.6022 18685.5960 5704.9786 178.2040 -333710.7674 20865.7279 0.0000 0.0000 44220.7114 -222493.9473 160.8628 -4438.8803 -2824.9500 921491.4634 ENERGY: 162 22512.8128 18508.1489 5697.2831 183.0022 -333202.6565 20887.9003 0.0000 0.0000 43070.6080 -222342.9012 156.6790 -5065.5453 -2861.3399 921491.4634 ENERGY: 163 21937.9856 18346.8652 5696.1513 188.4542 -332368.8280 20884.6342 0.0000 0.0000 43005.6964 -222309.0411 156.4429 -4839.8784 -2870.1793 921491.4634 ENERGY: 164 19652.8075 18261.0395 5702.5310 194.0204 -331567.4508 20861.9257 0.0000 0.0000 44426.5329 -222468.5937 161.6115 -3891.9556 -2871.9106 921491.4634 ENERGY: 165 18074.0950 18343.8148 5716.1641 199.2018 -331183.0497 20849.6892 0.0000 0.0000 45425.8548 -222574.2300 165.2468 -2787.0968 -2868.6225 921491.4634 ENERGY: 166 18979.7045 18650.1657 5734.9738 203.3281 -331407.1033 20870.9089 0.0000 0.0000 44483.6886 -222484.3337 161.8194 -2018.3659 -2871.8898 921491.4634 ENERGY: 167 21026.8280 19216.2878 5755.9250 205.8795 -332212.1898 20917.6540 0.0000 0.0000 42775.8059 -222313.8098 155.6066 -1733.7934 -2891.1267 921491.4634 ENERGY: 168 21619.4185 19999.6906 5775.3369 206.4585 -333382.4972 20963.4491 0.0000 0.0000 42492.3322 -222325.8115 154.5754 -1798.6977 -2935.1805 921491.4634 ENERGY: 169 20648.4704 20870.4086 5789.9168 204.9289 -334596.5129 20994.5877 0.0000 0.0000 43600.1857 -222488.0148 158.6055 -2149.6134 -2990.4006 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 170 20485.0055 21574.3812 5797.0544 201.1984 -335480.2568 21017.8248 0.0000 0.0000 43834.2647 -222570.5279 159.4570 -2745.8708 -3032.1253 921491.4634 ENERGY: 171 22225.3653 21884.1728 5796.1349 195.5173 -335757.0082 21036.7639 0.0000 0.0000 42205.8537 -222413.2004 153.5333 -3430.7629 -3036.9933 921491.4634 ENERGY: 172 23612.5232 21689.2896 5788.4219 188.3826 -335345.7577 21036.2188 0.0000 0.0000 40787.7284 -222243.1932 148.3745 -3821.5399 -3006.1151 921491.4634 ENERGY: 173 22089.5494 21081.4657 5776.7004 180.5478 -334414.6841 21003.0651 0.0000 0.0000 41986.4008 -222296.9550 152.7350 -3672.4341 -2945.9735 921491.4634 ENERGY: 174 18699.8499 20250.6901 5763.7523 172.7181 -333314.9400 20954.5165 0.0000 0.0000 44924.4953 -222548.9179 163.4230 -3137.1495 -2873.0104 921491.4634 ENERGY: 175 17219.9401 19455.5723 5752.1495 165.6561 -332464.7049 20928.3259 0.0000 0.0000 46291.0139 -222652.0471 168.3940 -2722.3357 -2795.9466 921491.4634 ENERGY: 176 19195.1038 18891.7624 5743.5897 160.0072 -332124.2180 20943.2236 0.0000 0.0000 44722.5133 -222468.0181 162.6882 -2713.9588 -2728.9790 921491.4634 ENERGY: 177 21863.3178 18664.1738 5738.9484 156.2658 -332371.2464 20981.6657 0.0000 0.0000 42714.2650 -222252.6100 155.3828 -2937.0615 -2683.2586 921491.4634 ENERGY: 178 21917.7899 18733.9568 5737.6244 154.5769 -332975.3031 21015.2270 0.0000 0.0000 43101.1553 -222314.9727 156.7902 -2999.5003 -2667.2252 921491.4634 ENERGY: 179 20058.5752 19018.0851 5738.2696 154.9020 -333648.1877 21038.3139 0.0000 0.0000 45070.9146 -222569.1272 163.9556 -2855.8197 -2669.8263 921491.4634 TIMING: 180 CPU: 1857.45, 10.1029/step Wall: 1857.45, 10.1029/step, 0.898036 hours remaining, 167743 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 180 19770.2986 19384.7972 5738.8338 156.9932 -334084.3585 21065.3049 0.0000 0.0000 45324.2194 -222643.9113 164.8771 -2731.7919 -2672.8828 921491.4634 ENERGY: 181 22122.8116 19693.8083 5737.3494 160.4693 -334134.2026 21097.1552 0.0000 0.0000 42906.0438 -222416.5650 156.0804 -2712.9880 -2658.3111 921491.4634 ENERGY: 182 23922.3455 19800.0762 5732.0744 164.8147 -333691.3037 21109.5421 0.0000 0.0000 40770.0218 -222192.4290 148.3101 -2530.7313 -2637.2961 921491.4634 ENERGY: 183 22149.3487 19677.1517 5722.7612 169.5346 -332921.8784 21084.5037 0.0000 0.0000 41834.8274 -222283.7512 152.1836 -2055.2695 -2628.0946 921491.4634 ENERGY: 184 18376.8775 19424.9897 5710.5464 174.1842 -332181.9118 21042.4603 0.0000 0.0000 44880.5544 -222572.2992 163.2631 -1626.9293 -2646.7982 921491.4634 ENERGY: 185 16957.7769 19234.6862 5697.7237 178.4153 -331895.6992 21023.9567 0.0000 0.0000 46149.4985 -222653.6419 167.8792 -1798.3836 -2680.7496 921491.4634 ENERGY: 186 19266.0414 19234.9571 5686.4349 181.9570 -332240.0964 21043.7583 0.0000 0.0000 44391.5883 -222435.3594 161.4844 -2652.9011 -2732.9510 921491.4634 ENERGY: 187 22073.2960 19471.4316 5678.7396 184.6335 -333156.1153 21076.9388 0.0000 0.0000 42449.0053 -222222.0705 154.4178 -3709.0870 -2803.6074 921491.4634 ENERGY: 188 22101.1828 19886.6794 5676.0118 186.3502 -334382.7633 21093.9167 0.0000 0.0000 43113.1598 -222325.4626 156.8338 -4379.2896 -2888.6020 921491.4634 ENERGY: 189 20394.2477 20391.8625 5678.8863 187.1154 -335558.5062 21096.5962 0.0000 0.0000 45245.6352 -222564.1630 164.5912 -4501.7078 -2951.6432 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 190 20342.0746 20848.4468 5686.3598 187.0163 -336318.7452 21106.5608 0.0000 0.0000 45533.2596 -222615.0272 165.6375 -4189.4206 -2964.4161 921491.4634 ENERGY: 191 22534.8510 21157.2836 5696.5258 186.2614 -336419.5265 21124.8763 0.0000 0.0000 43330.7318 -222388.9966 157.6253 -3530.3592 -2917.1630 921491.4634 ENERGY: 192 23768.4821 21244.3745 5706.8013 185.1519 -335814.4804 21125.1520 0.0000 0.0000 41560.2541 -222224.2645 151.1848 -2480.3536 -2832.4113 921491.4634 ENERGY: 193 21710.8586 21097.1060 5714.9850 184.0568 -334711.3265 21092.9157 0.0000 0.0000 42578.8359 -222332.5686 154.8901 -1243.1680 -2736.7339 921491.4634 ENERGY: 194 18383.3646 20711.5266 5719.3485 183.2861 -333492.4633 21054.1153 0.0000 0.0000 44867.8142 -222573.0082 163.2168 -364.3532 -2652.9789 921491.4634 ENERGY: 195 17581.7006 20169.9803 5719.7971 183.0837 -332603.8308 21048.2321 0.0000 0.0000 45307.7488 -222593.2883 164.8171 -446.5623 -2594.2552 921491.4634 ENERGY: 196 19755.8650 19594.9317 5717.4231 183.5642 -332319.6956 21082.8691 0.0000 0.0000 43603.6156 -222381.4270 158.6180 -1540.3303 -2576.2632 921491.4634 ENERGY: 197 21700.3665 19122.7586 5714.1453 184.7198 -332668.2742 21129.4701 0.0000 0.0000 42574.3644 -222242.4495 154.8738 -3106.9871 -2597.9828 921491.4634 ENERGY: 198 21224.0078 18800.3017 5711.3575 186.3638 -333385.5018 21161.1650 0.0000 0.0000 43911.2833 -222391.0228 159.7372 -4440.6409 -2648.2219 921491.4634 ENERGY: 199 20113.4080 18634.4050 5710.3430 188.2373 -334151.8615 21182.1897 0.0000 0.0000 45722.9550 -222600.3236 166.3275 -5200.8073 -2693.0421 921491.4634 Info: Load balance cycle 1 using RefineOnly Info: numComputes: 12564 Info: Balancing from 0 = 1.02 to 0=1.02 dCurOverload=1.00019 max=970.754 avg=970.567 Info: Refinement at overLoad=1.02 Info: min = 970.38 processor 0 Info: max = 970.754 processor 1 Info: total = 1941.13 average = 970.567 TIMING: 200 CPU: 2061.17, 10.1859/step Wall: 2061.17, 10.1859/step, 0.848829 hours remaining, 172063 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 200 21073.6861 18595.6354 5711.8747 190.0257 -334670.2841 21209.9368 0.0000 0.0000 45319.1578 -222569.9676 164.8586 -5292.6269 -2705.2504 921491.4634 ENERGY: 201 23380.1035 18674.3330 5716.2802 191.4188 -334751.7163 21239.1461 0.0000 0.0000 43222.4698 -222327.9649 157.2315 -4608.4168 -2662.7966 921491.4634 ENERGY: 202 23622.8119 18850.8441 5722.5980 192.1474 -334305.3037 21243.2872 0.0000 0.0000 42432.5597 -222241.0553 154.3580 -3071.4734 -2589.6340 921491.4634 ENERGY: 203 20743.8965 19130.0376 5729.2400 192.0765 -333501.9400 21215.8375 0.0000 0.0000 44059.6979 -222431.1539 160.2771 -1103.5294 -2514.0727 921491.4634 ENERGY: 204 17862.6150 19486.9543 5734.1464 191.2126 -332722.2219 21188.8525 0.0000 0.0000 45629.4702 -222628.9709 165.9875 405.7448 -2463.9042 921491.4634 ENERGY: 205 18189.0796 19868.9406 5735.7155 189.6743 -332398.2569 21197.9308 0.0000 0.0000 44690.7144 -222526.2017 162.5725 680.2853 -2449.1995 921491.4634 ENERGY: 206 20668.8881 20170.9987 5732.9813 187.6406 -332716.3455 21241.8515 0.0000 0.0000 42439.0595 -222274.9258 154.3816 -294.8876 -2489.8256 921491.4634 ENERGY: 207 21693.8017 20338.2901 5726.5437 185.3062 -333603.9820 21289.9126 0.0000 0.0000 42143.6916 -222226.4360 153.3072 -1963.1575 -2587.4834 921491.4634 ENERGY: 208 20293.2724 20371.8918 5718.1576 182.8655 -334789.2423 21322.2536 0.0000 0.0000 44428.6243 -222472.1770 161.6191 -3724.5631 -2721.3197 921491.4634 ENERGY: 209 19428.8217 20325.0071 5710.3393 180.5136 -335910.2467 21349.5171 0.0000 0.0000 46273.6762 -222642.3718 168.3309 -5243.8737 -2838.1583 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 210 21385.1767 20194.2574 5705.3143 178.4615 -336615.7825 21385.1223 0.0000 0.0000 45251.4319 -222516.0185 164.6123 -6143.9333 -2897.8010 921491.4634 ENERGY: 211 24099.1932 19985.8629 5704.9376 176.9105 -336667.8982 21415.1603 0.0000 0.0000 43031.7302 -222254.1035 156.5376 -5965.9635 -2886.6407 921491.4634 ENERGY: 212 23739.2709 19730.8215 5710.0298 176.0352 -336013.6273 21412.6109 0.0000 0.0000 42995.1658 -222249.6932 156.4046 -4490.8504 -2821.8556 921491.4634 ENERGY: 213 20150.2182 19524.5243 5720.1724 175.9508 -334874.6478 21380.5677 0.0000 0.0000 45418.7795 -222504.4349 165.2210 -2227.9080 -2726.5836 921491.4634 ENERGY: 214 17315.5562 19421.7450 5733.3060 176.6827 -333645.3961 21358.4611 0.0000 0.0000 46958.4666 -222681.1785 170.8220 -188.1942 -2627.5303 921491.4634 ENERGY: 215 18210.5066 19441.9754 5746.5774 178.1492 -332787.3341 21379.5720 0.0000 0.0000 45302.6717 -222527.8819 164.7987 731.9024 -2555.5000 921491.4634 ENERGY: 216 20973.4699 19522.5079 5756.9572 180.1770 -332560.1086 21436.4960 0.0000 0.0000 42442.1778 -222248.3228 154.3930 354.8252 -2543.0299 921491.4634 ENERGY: 217 21778.3859 19581.4837 5762.2416 182.5517 -333010.6790 21497.2831 0.0000 0.0000 41983.6737 -222225.0593 152.7251 -949.0442 -2600.2492 921491.4634 ENERGY: 218 20165.9196 19540.0901 5761.2416 184.9927 -333856.1190 21546.6686 0.0000 0.0000 44178.6796 -222478.5268 160.7099 -2682.4168 -2705.5608 921491.4634 ENERGY: 219 19429.8714 19413.3928 5754.3578 187.2447 -334778.0760 21596.8935 0.0000 0.0000 45751.9244 -222644.3914 166.4329 -4503.9637 -2812.1665 921491.4634 TIMING: 220 CPU: 2263.45, 10.114/step Wall: 2263.45, 10.114/step, 0.786643 hours remaining, 172063 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 220 21580.9204 19260.1118 5743.1672 189.1021 -335473.8482 21655.3311 0.0000 0.0000 44539.5712 -222505.6442 162.0227 -5952.3499 -2878.3395 921491.4634 ENERGY: 221 24234.7412 19146.8249 5730.1603 190.4778 -335718.7319 21699.4372 0.0000 0.0000 42467.0203 -222250.0704 154.4833 -6408.8110 -2886.0286 921491.4634 ENERGY: 222 23735.1227 19085.7274 5717.7680 191.2895 -335388.9947 21700.3204 0.0000 0.0000 42702.0412 -222256.7255 155.3383 -5434.3871 -2840.3340 921491.4634 ENERGY: 223 20286.4356 19110.8396 5708.3530 191.5580 -334633.3934 21665.5371 0.0000 0.0000 45168.7522 -222501.9179 164.3115 -3375.9661 -2755.5123 921491.4634 ENERGY: 224 17721.9850 19276.2997 5703.4618 191.3518 -333831.1562 21637.5022 0.0000 0.0000 46650.8737 -222649.6818 169.7031 -1197.3132 -2652.1887 921491.4634 ENERGY: 225 18451.5617 19639.7340 5703.5484 190.8347 -333424.4643 21647.4718 0.0000 0.0000 45301.5764 -222489.7372 164.7947 172.9195 -2565.4202 921491.4634 ENERGY: 226 20569.7708 20147.6374 5707.2433 190.0457 -333606.5687 21686.9511 0.0000 0.0000 43034.1656 -222270.7549 156.5465 466.6161 -2527.7726 921491.4634 ENERGY: 227 21011.1655 20670.4533 5712.3898 189.0769 -334317.7218 21728.2414 0.0000 0.0000 42721.7924 -222284.6024 155.4101 -168.3183 -2555.0783 921491.4634 ENERGY: 228 19866.2946 21035.8339 5716.6485 188.0080 -335312.4270 21761.3055 0.0000 0.0000 44242.5340 -222501.8025 160.9422 -1493.7589 -2627.5048 921491.4634 ENERGY: 229 19874.0860 21137.5571 5718.5480 187.0042 -336264.4476 21796.8252 0.0000 0.0000 44976.5779 -222573.8491 163.6124 -3283.7368 -2712.3039 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 230 21999.2491 20926.2510 5717.1892 185.9785 -336838.6572 21834.6582 0.0000 0.0000 43751.0517 -222424.2795 159.1543 -4959.3064 -2767.6760 921491.4634 ENERGY: 231 23806.6625 20470.3238 5713.0796 184.9071 -336794.0756 21849.7365 0.0000 0.0000 42506.4009 -222262.9652 154.6266 -5795.7628 -2775.3871 921491.4634 ENERGY: 232 22812.6535 19886.6567 5707.7136 183.7518 -336072.1017 21820.0268 0.0000 0.0000 43315.5685 -222345.7307 157.5701 -5363.4961 -2733.1053 921491.4634 ENERGY: 233 20035.6429 19318.2017 5703.4913 182.6155 -334889.2827 21760.7510 0.0000 0.0000 45350.0948 -222538.4855 164.9712 -3950.9899 -2648.2888 921491.4634 ENERGY: 234 18553.6100 18856.0063 5702.3327 181.3393 -333642.4863 21712.9432 0.0000 0.0000 46049.0806 -222587.1741 167.5139 -2236.8817 -2536.4844 921491.4634 ENERGY: 235 19419.0980 18603.4160 5705.8182 179.9131 -332789.1738 21702.6230 0.0000 0.0000 44750.4894 -222427.8160 162.7900 -877.1864 -2430.9302 921491.4634 ENERGY: 236 20566.0768 18629.1006 5714.2867 178.3390 -332585.8843 21721.5147 0.0000 0.0000 43477.3971 -222299.1695 158.1588 -172.2788 -2373.2311 921491.4634 ENERGY: 237 20196.0051 18940.2035 5726.8245 176.7457 -333068.3193 21749.0291 0.0000 0.0000 43898.3748 -222381.1366 159.6902 -231.1830 -2374.7688 921491.4634 ENERGY: 238 19419.4429 19404.0882 5740.6979 175.0127 -333964.3175 21778.9176 0.0000 0.0000 44901.2406 -222544.9175 163.3384 -1038.5235 -2427.1614 921491.4634 ENERGY: 239 20428.8648 19846.5433 5752.8839 173.1945 -334966.8417 21816.7638 0.0000 0.0000 44416.4613 -222532.1301 161.5749 -2436.8955 -2500.7591 921491.4634 TIMING: 240 CPU: 2466.53, 10.1537/step Wall: 2466.53, 10.1537/step, 0.733326 hours remaining, 172063 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 240 22861.0444 20119.9127 5760.6913 171.4213 -335766.3678 21854.4379 0.0000 0.0000 42641.4779 -222357.3824 155.1180 -3906.0779 -2570.0868 921491.4634 ENERGY: 241 23920.0066 20195.4868 5762.7128 169.9828 -336129.3313 21865.1154 0.0000 0.0000 41957.8955 -222258.1313 152.6313 -4790.0954 -2618.0030 921491.4634 ENERGY: 242 22110.7737 20111.8212 5758.5351 169.0442 -335904.8259 21831.0686 0.0000 0.0000 43526.8730 -222396.7101 158.3388 -4681.8315 -2634.6824 921491.4634 ENERGY: 243 19462.3656 19969.6457 5749.3618 168.8706 -335233.7126 21770.4862 0.0000 0.0000 45537.0679 -222575.9149 165.6513 -3810.0079 -2616.2106 921491.4634 ENERGY: 244 18822.2493 19849.3951 5737.4548 169.6535 -334482.6052 21720.5786 0.0000 0.0000 45629.1649 -222554.1089 165.9864 -2718.7834 -2574.6648 921491.4634 ENERGY: 245 20148.2364 19811.7615 5725.7788 171.4560 -334087.5978 21701.2576 0.0000 0.0000 44168.5261 -222360.5814 160.6730 -1831.9628 -2534.9644 921491.4634 ENERGY: 246 20878.5455 19853.7031 5716.8936 174.1559 -334213.1233 21705.0953 0.0000 0.0000 43600.4223 -222284.3077 158.6064 -1237.8400 -2524.8323 921491.4634 ENERGY: 247 19868.5274 19979.6432 5712.7404 177.5413 -334802.1870 21719.8555 0.0000 0.0000 44912.1957 -222431.6836 163.3782 -1039.6747 -2554.0966 921491.4634 ENERGY: 248 19035.4941 20164.4274 5713.8454 181.3144 -335623.1388 21746.4409 0.0000 0.0000 46185.9400 -222595.6766 168.0118 -1408.0615 -2609.8940 921491.4634 ENERGY: 249 20484.3326 20353.6164 5719.1627 185.0801 -336433.0106 21788.9130 0.0000 0.0000 45370.8199 -222531.0859 165.0466 -2359.8454 -2672.8882 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 250 23155.2056 20422.5229 5726.1013 188.5682 -336907.4450 21832.9383 0.0000 0.0000 43252.1726 -222329.9360 157.3395 -3427.2062 -2724.0726 921491.4634 ENERGY: 251 24002.1386 20302.5979 5731.6577 191.5296 -336816.8486 21849.8766 0.0000 0.0000 42475.2456 -222263.8025 154.5133 -4023.3857 -2754.7475 921491.4634 ENERGY: 252 21994.9052 20013.1598 5733.2545 193.8024 -336093.2710 21826.9387 0.0000 0.0000 43905.3742 -222425.8362 159.7157 -3901.1561 -2759.6715 921491.4634 ENERGY: 253 19499.8674 19667.1134 5729.5500 195.2412 -334977.1826 21784.0628 0.0000 0.0000 45520.0164 -222581.3314 165.5893 -3349.5640 -2737.3792 921491.4634 ENERGY: 254 19073.0908 19348.2312 5720.5012 195.9623 -333839.8802 21752.6615 0.0000 0.0000 45220.9157 -222528.5174 164.5013 -2759.1116 -2697.6836 921491.4634 ENERGY: 255 20324.2295 19109.4111 5707.6066 196.0622 -333099.9224 21746.1606 0.0000 0.0000 43667.4207 -222349.0317 158.8501 -2343.4394 -2664.2721 921491.4634 ENERGY: 256 20899.4369 18950.9572 5693.4521 195.6571 -332975.5958 21757.6938 0.0000 0.0000 43181.1640 -222297.2346 157.0812 -2106.0458 -2666.0363 921491.4634 ENERGY: 257 20029.5636 18878.1850 5681.1762 194.7977 -333481.0029 21780.2509 0.0000 0.0000 44488.5497 -222428.4798 161.8371 -2092.1850 -2693.6857 921491.4634 ENERGY: 258 19453.5894 18882.0631 5673.2913 193.6685 -334373.1546 21817.5167 0.0000 0.0000 45796.2590 -222556.7666 166.5942 -2381.5280 -2738.7741 921491.4634 ENERGY: 259 20717.7750 18984.0993 5671.3008 192.3775 -335369.5292 21871.0155 0.0000 0.0000 45431.1570 -222501.8042 165.2661 -2943.5101 -2782.1010 921491.4634 TIMING: 260 CPU: 2670.65, 10.2063/step Wall: 2670.65, 10.2063/step, 0.680421 hours remaining, 176383 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 260 22744.9559 19188.2437 5675.1876 191.0395 -336169.7748 21924.7980 0.0000 0.0000 44083.4345 -222362.1155 160.3634 -3468.3172 -2812.6000 921491.4634 ENERGY: 261 23215.5569 19485.4649 5683.6412 189.7702 -336523.9824 21953.3986 0.0000 0.0000 43676.0281 -222320.1225 158.8814 -3617.4721 -2824.4298 921491.4634 ENERGY: 262 21606.2739 19814.6791 5694.0654 188.7124 -336291.7880 21947.6156 0.0000 0.0000 44601.6358 -222438.8059 162.2485 -3270.8727 -2811.9815 921491.4634 ENERGY: 263 19781.1275 20140.5650 5703.8101 187.9446 -335614.9724 21924.4820 0.0000 0.0000 45349.7733 -222527.2699 164.9700 -2699.4184 -2774.8714 921491.4634 ENERGY: 264 19385.2306 20436.4335 5710.6948 187.5053 -334855.9511 21907.7849 0.0000 0.0000 44751.4733 -222476.8287 162.7936 -2246.0944 -2725.0123 921491.4634 ENERGY: 265 19946.8419 20681.9945 5713.6239 187.4393 -334395.6614 21906.0236 0.0000 0.0000 43607.6359 -222352.1022 158.6326 -2098.4803 -2685.0989 921491.4634 ENERGY: 266 20048.7863 20788.8700 5712.1325 187.6137 -334399.4543 21914.4874 0.0000 0.0000 43399.3826 -222348.1817 157.8750 -2191.3461 -2666.1522 921491.4634 ENERGY: 267 19648.0876 20691.2657 5707.0581 187.8501 -334831.4811 21930.8440 0.0000 0.0000 44220.2206 -222446.1550 160.8610 -2491.1839 -2664.3036 921491.4634 ENERGY: 268 19962.9168 20375.7479 5700.1929 187.9285 -335513.7400 21959.1320 0.0000 0.0000 44823.5394 -222504.2824 163.0557 -2956.8275 -2660.3071 921491.4634 ENERGY: 269 21396.7843 19927.1662 5694.0389 187.7639 -336221.0611 21997.2219 0.0000 0.0000 44586.5102 -222431.5757 162.1935 -3458.1917 -2648.9870 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 270 22620.1956 19450.9134 5690.3173 187.1618 -336650.6725 22028.8126 0.0000 0.0000 44308.0080 -222365.2638 161.1804 -3643.5203 -2619.4202 921491.4634 ENERGY: 271 22345.5836 19078.8047 5690.0209 186.1610 -336571.7840 22035.2552 0.0000 0.0000 44829.4473 -222406.5113 163.0772 -3319.2907 -2570.8581 921491.4634 ENERGY: 272 21021.5610 18896.0660 5692.8270 184.9335 -335921.4552 22015.0628 0.0000 0.0000 45607.7044 -222503.3005 165.9083 -2605.6735 -2503.4050 921491.4634 ENERGY: 273 20123.2181 18932.9090 5697.5119 183.8527 -334925.6935 21985.5342 0.0000 0.0000 45502.7088 -222499.9587 165.5263 -1890.4610 -2436.1285 921491.4634 ENERGY: 274 20074.7453 19121.4873 5701.6807 183.0070 -333931.6162 21965.3022 0.0000 0.0000 44478.5093 -222406.8842 161.8006 -1424.3508 -2386.0904 921491.4634 ENERGY: 275 20005.4315 19374.0683 5703.3425 182.5377 -333318.5491 21960.8344 0.0000 0.0000 43741.9630 -222350.3717 159.1212 -1330.4104 -2376.3343 921491.4634 ENERGY: 276 19401.8468 19594.7497 5701.2547 182.4905 -333292.1162 21971.0452 0.0000 0.0000 44028.5254 -222412.2039 160.1637 -1638.1494 -2419.1152 921491.4634 ENERGY: 277 19149.2941 19724.7139 5695.5210 182.9397 -333864.3335 21997.2427 0.0000 0.0000 44632.8104 -222481.8116 162.3619 -2365.6782 -2499.6314 921491.4634 ENERGY: 278 20199.4572 19713.7737 5686.9122 183.6586 -334821.0895 22041.3397 0.0000 0.0000 44532.2522 -222463.6958 161.9961 -3309.7675 -2595.4064 921491.4634 ENERGY: 279 21984.3659 19593.9416 5677.5176 184.5188 -335888.5708 22096.4235 0.0000 0.0000 43975.0858 -222376.7176 159.9693 -4103.7384 -2684.5013 921491.4634 TIMING: 280 CPU: 2875.24, 10.2294/step Wall: 2875.24, 10.2294/step, 0.625132 hours remaining, 180711 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 280 22859.3237 19458.4366 5670.0025 185.3901 -336752.6556 22145.1389 0.0000 0.0000 44066.7322 -222367.6316 160.3027 -4347.0378 -2749.7059 921491.4634 ENERGY: 281 22172.5971 19445.1198 5667.0587 186.2208 -337154.6742 22172.1226 0.0000 0.0000 45063.2399 -222448.3151 163.9277 -3937.4576 -2784.1852 921491.4634 ENERGY: 282 20943.7935 19615.5406 5669.9796 186.8361 -336942.4983 22176.7690 0.0000 0.0000 45823.3322 -222526.2474 166.6927 -3044.4961 -2780.9029 921491.4634 ENERGY: 283 20432.1112 19966.6645 5678.8138 187.1635 -336251.9150 22171.0684 0.0000 0.0000 45328.8456 -222487.2481 164.8939 -2062.7789 -2749.7226 921491.4634 ENERGY: 284 20506.4027 20401.8847 5692.0831 187.1347 -335412.6245 22166.2945 0.0000 0.0000 44071.4437 -222387.3811 160.3198 -1326.5660 -2713.8792 921491.4634 ENERGY: 285 20203.3271 20789.9643 5707.3567 186.7145 -334827.1901 22167.0199 0.0000 0.0000 43418.2631 -222354.5443 157.9437 -1071.3796 -2701.5836 921491.4634 ENERGY: 286 19396.6275 20966.5624 5721.5035 185.8230 -334658.1077 22176.6896 0.0000 0.0000 43785.6906 -222425.2112 159.2803 -1363.7542 -2718.8306 921491.4634 ENERGY: 287 19176.1176 20856.7816 5731.9351 184.4714 -334918.1408 22200.2943 0.0000 0.0000 44282.9451 -222485.5957 161.0892 -2203.0125 -2754.9294 921491.4634 ENERGY: 288 20263.2098 20475.2842 5736.9563 182.7335 -335468.3089 22237.9069 0.0000 0.0000 44116.9905 -222455.2277 160.4855 -3366.6742 -2791.7945 921491.4634 ENERGY: 289 21886.4838 19928.6972 5736.1912 180.7560 -336126.9073 22279.0721 0.0000 0.0000 43733.4524 -222382.2545 159.0903 -4428.5051 -2811.5091 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 290 22615.9828 19325.5265 5730.3286 178.6974 -336571.4536 22308.2208 0.0000 0.0000 44027.4265 -222385.2709 160.1597 -4874.7593 -2797.6444 921491.4634 ENERGY: 291 22115.7694 18802.2914 5721.4129 176.7647 -336554.3525 22315.5666 0.0000 0.0000 44963.0885 -222459.4590 163.5634 -4506.3547 -2739.6711 921491.4634 ENERGY: 292 21262.5937 18472.4021 5712.2438 175.1752 -335987.2659 22302.8822 0.0000 0.0000 45560.3436 -222501.6253 165.7360 -3489.2090 -2640.8748 921491.4634 ENERGY: 293 20783.4704 18411.7341 5705.7258 174.1486 -335092.9655 22279.1221 0.0000 0.0000 45283.4123 -222455.3520 164.7286 -2222.3025 -2518.7390 921491.4634 ENERGY: 294 20398.6135 18589.6426 5703.5797 173.8104 -334179.1723 22254.0840 0.0000 0.0000 44662.2330 -222397.2092 162.4689 -1064.9630 -2407.0446 921491.4634 ENERGY: 295 19706.6697 18924.3563 5706.2260 174.2143 -333602.4946 22236.6610 0.0000 0.0000 44449.5954 -222404.7717 161.6954 -369.4673 -2336.6631 921491.4634 ENERGY: 296 19122.8941 19301.4510 5712.5933 175.3098 -333576.4663 22236.1233 0.0000 0.0000 44573.6083 -222454.4866 162.1465 -403.0571 -2324.5351 921491.4634 ENERGY: 297 19439.7487 19641.8000 5720.7185 176.9779 -334148.9710 22258.2572 0.0000 0.0000 44466.2697 -222445.1989 161.7561 -1245.0216 -2360.6731 921491.4634 ENERGY: 298 20578.5088 19886.6659 5727.8937 178.9491 -335137.5224 22299.1465 0.0000 0.0000 44067.5333 -222398.8250 160.3056 -2577.0393 -2429.5353 921491.4634 ENERGY: 299 21598.9690 20050.9671 5731.9442 180.9392 -336266.8221 22346.0720 0.0000 0.0000 43977.6328 -222380.2979 159.9785 -3879.1537 -2507.8658 921491.4634 Info: Benchmark time: 2 CPUs 10.1857 s/step 117.89 days/ns 180711 kB memory TIMING: 300 CPU: 3079.74, 10.2251/step Wall: 3079.74, 10.2251/step, 0.568061 hours remaining, 180711 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 300 21869.9884 20174.1913 5731.6695 182.6818 -337209.9080 22385.4849 0.0000 0.0000 44423.8039 -222442.0883 161.6016 -4657.9189 -2565.1864 921491.4634 ENERGY: 301 21754.7700 20299.7882 5727.3852 184.0332 -337665.1069 22409.6703 0.0000 0.0000 44817.7515 -222471.7085 163.0347 -4712.4641 -2585.7744 921491.4634 ENERGY: 302 21723.0686 20395.7934 5720.2598 184.8678 -337483.0227 22416.9375 0.0000 0.0000 44599.2690 -222442.8267 162.2399 -4014.8369 -2555.7995 921491.4634 ENERGY: 303 21512.5387 20430.0816 5712.5285 185.2199 -336784.9619 22409.2137 0.0000 0.0000 44154.6913 -222380.6882 160.6226 -2776.2099 -2489.5119 921491.4634 ENERGY: 304 20579.5081 20379.6045 5706.6111 185.2164 -335895.7388 22392.3181 0.0000 0.0000 44259.5565 -222392.9241 161.0041 -1369.8303 -2413.1058 921491.4634 ENERGY: 305 19294.2459 20267.1912 5704.5648 185.0762 -335184.3710 22377.9975 0.0000 0.0000 44903.5632 -222451.7322 163.3468 -340.7821 -2361.4394 921491.4634 ENERGY: 306 18813.6194 20091.4440 5706.8791 184.8702 -334861.4745 22380.1274 0.0000 0.0000 45195.6158 -222488.9186 164.4092 -87.8866 -2344.6174 921491.4634 ENERGY: 307 19699.8295 19880.2850 5712.8835 184.6556 -334994.2815 22404.6188 0.0000 0.0000 44676.1409 -222435.8682 162.5195 -742.8954 -2363.6602 921491.4634 ENERGY: 308 21066.5837 19666.1155 5720.7565 184.4264 -335495.7228 22443.3202 0.0000 0.0000 44039.4394 -222375.0810 160.2034 -2020.6132 -2408.2366 921491.4634 ENERGY: 309 21696.0283 19507.1874 5728.2466 184.2115 -336171.4750 22480.8136 0.0000 0.0000 44190.3400 -222384.6478 160.7523 -3442.0213 -2469.4804 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 310 21508.7294 19421.0238 5732.7589 183.9065 -336693.8662 22505.8573 0.0000 0.0000 44871.0076 -222470.5828 163.2284 -4479.4481 -2516.7642 921491.4634 ENERGY: 311 21459.6728 19421.2605 5732.5583 183.4897 -336798.7908 22515.0678 0.0000 0.0000 44986.9620 -222499.7798 163.6502 -4849.1584 -2524.6032 921491.4634 ENERGY: 312 21894.2756 19475.0858 5727.0401 182.9546 -336390.8712 22507.7271 0.0000 0.0000 44171.5537 -222432.2342 160.6840 -4447.9633 -2481.2721 921491.4634 ENERGY: 313 21935.7016 19529.7451 5717.1326 182.3603 -335633.4793 22483.0254 0.0000 0.0000 43439.9854 -222345.5288 158.0227 -3385.5099 -2407.6212 921491.4634 ENERGY: 314 20774.0388 19507.1829 5704.6252 181.6523 -334801.1009 22445.5291 0.0000 0.0000 43813.5110 -222374.5617 159.3815 -1921.7101 -2328.5208 921491.4634 ENERGY: 315 19161.1189 19408.2566 5692.2119 180.8666 -334233.4702 22410.8485 0.0000 0.0000 44907.4426 -222472.7250 163.3609 -603.8228 -2271.8253 921491.4634 ENERGY: 316 18669.4275 19303.6182 5682.5273 180.0731 -334172.3641 22398.4117 0.0000 0.0000 45428.4348 -222509.8714 165.2562 11.5454 -2253.4385 921491.4634 ENERGY: 317 19739.5973 19309.4438 5677.5267 179.4129 -334705.9344 22416.0797 0.0000 0.0000 44959.2130 -222424.6609 163.5493 -352.7001 -2284.0551 921491.4634 ENERGY: 318 21109.3901 19471.3044 5677.4842 178.9391 -335675.6995 22454.1937 0.0000 0.0000 44425.4157 -222358.9723 161.6075 -1438.3843 -2357.7618 921491.4634 ENERGY: 319 21567.4401 19787.0356 5681.4414 178.7483 -336801.6098 22496.5601 0.0000 0.0000 44691.1773 -222399.2069 162.5742 -2783.9804 -2458.7882 921491.4634 TIMING: 320 CPU: 3284.02, 10.2136/step Wall: 3284.02, 10.2136/step, 0.510681 hours remaining, 180711 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 320 21393.3835 20196.2710 5687.3972 178.9165 -337738.1190 22532.5602 0.0000 0.0000 45250.4860 -222499.1046 164.6088 -3949.6845 -2555.0523 921491.4634 ENERGY: 321 21615.1674 20628.0236 5693.0807 179.5143 -338181.7134 22557.3472 0.0000 0.0000 45018.7793 -222489.8010 163.7659 -4663.1818 -2623.0512 921491.4634 ENERGY: 322 22179.0085 20957.0468 5696.1856 180.4968 -337965.9655 22565.0828 0.0000 0.0000 43989.5216 -222398.6236 160.0218 -4655.3823 -2642.0185 921491.4634 ENERGY: 323 21976.7019 21085.8085 5695.4507 181.8000 -337194.0760 22550.8227 0.0000 0.0000 43361.4878 -222342.0044 157.7372 -3869.5953 -2618.2401 921491.4634 ENERGY: 324 20558.5058 20952.0217 5690.8583 183.3005 -336170.3974 22520.5862 0.0000 0.0000 43857.2489 -222407.8760 159.5406 -2565.1410 -2575.2893 921491.4634 ENERGY: 325 19096.1726 20584.7384 5683.7434 184.8439 -335297.0499 22494.0662 0.0000 0.0000 44763.3946 -222490.0907 162.8369 -1317.9493 -2531.2826 921491.4634 ENERGY: 326 18959.6350 20052.8016 5675.9628 186.2076 -334820.0082 22490.4281 0.0000 0.0000 44971.8191 -222483.1538 163.5951 -626.4206 -2504.7036 921491.4634 ENERGY: 327 20020.7839 19506.2812 5669.7118 187.2137 -334851.2507 22513.0253 0.0000 0.0000 44550.7365 -222403.4982 162.0633 -715.7260 -2508.1410 921491.4634 ENERGY: 328 20934.2006 19092.0110 5666.7486 187.7398 -335303.4711 22549.7555 0.0000 0.0000 44493.2296 -222379.7859 161.8541 -1452.9829 -2548.9686 921491.4634 ENERGY: 329 21066.6678 18910.0890 5668.0554 187.7545 -335996.4133 22586.9663 0.0000 0.0000 45124.3135 -222452.5668 164.1499 -2555.2283 -2612.5552 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 330 21142.6841 18933.5045 5673.1990 187.2568 -336566.3126 22617.7671 0.0000 0.0000 45495.0138 -222516.8872 165.4984 -3655.8639 -2674.8386 921491.4634 ENERGY: 331 21864.6883 19091.0579 5680.9137 186.3260 -336735.1757 22637.2803 0.0000 0.0000 44806.2152 -222468.6942 162.9927 -4429.1561 -2709.3748 921491.4634 ENERGY: 332 22513.8653 19292.8514 5689.3392 185.0891 -336383.5014 22636.4129 0.0000 0.0000 43697.6269 -222368.3166 158.9600 -4575.1859 -2706.2103 921491.4634 ENERGY: 333 21854.9998 19482.7863 5696.6506 183.7307 -335681.4562 22608.9811 0.0000 0.0000 43501.2424 -222353.0654 158.2456 -4004.2610 -2667.7414 921491.4634 ENERGY: 334 20023.4820 19603.2583 5701.0455 182.3862 -334880.5271 22564.8718 0.0000 0.0000 44357.3099 -222448.1734 161.3597 -2911.3547 -2608.7564 921491.4634 ENERGY: 335 18726.9528 19647.0433 5701.6423 181.1973 -334325.9426 22528.7416 0.0000 0.0000 45026.6328 -222513.7325 163.7945 -1805.7726 -2544.3035 921491.4634 ENERGY: 336 19127.9109 19639.1002 5698.6021 180.2742 -334271.7835 22519.7065 0.0000 0.0000 44649.6682 -222456.5215 162.4232 -1149.3274 -2490.5138 921491.4634 ENERGY: 337 20420.1658 19649.7091 5693.3317 179.7345 -334824.3562 22536.4288 0.0000 0.0000 43995.5993 -222349.3870 160.0439 -1125.1548 -2462.2145 921491.4634 ENERGY: 338 21007.5786 19722.4683 5687.5588 179.5435 -335808.8652 22564.2010 0.0000 0.0000 44285.9169 -222361.5982 161.1000 -1560.8489 -2464.4643 921491.4634 ENERGY: 339 20742.6026 19892.4904 5683.2966 179.6499 -336924.5215 22593.0284 0.0000 0.0000 45359.3519 -222474.1017 165.0049 -2254.2932 -2486.6966 921491.4634 TIMING: 340 CPU: 3489.12, 10.2553/step Wall: 3489.12, 10.2553/step, 0.455791 hours remaining, 185031 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 340 20898.6063 20139.5402 5681.9992 179.9653 -337821.3756 22621.7203 0.0000 0.0000 45758.5808 -222540.9636 166.4571 -3018.8731 -2505.5130 921491.4634 ENERGY: 341 22051.8636 20407.8979 5684.3132 180.4783 -338209.1736 22646.3266 0.0000 0.0000 44797.5895 -222440.7046 162.9613 -3641.5287 -2500.0911 921491.4634 ENERGY: 342 22895.9248 20582.1018 5689.2417 181.0290 -337942.4531 22653.2640 0.0000 0.0000 43612.5038 -222328.3880 158.6503 -3773.5390 -2462.5450 921491.4634 ENERGY: 343 21993.5623 20596.8908 5695.1196 181.5545 -337132.3457 22633.1343 0.0000 0.0000 43686.5615 -222345.5226 158.9197 -3278.6915 -2400.9307 921491.4634 ENERGY: 344 19898.5072 20447.2070 5699.9571 182.0103 -336095.2694 22596.6002 0.0000 0.0000 44790.9417 -222480.0458 162.9371 -2392.9757 -2331.3620 921491.4634 ENERGY: 345 18694.7328 20199.0890 5702.3269 182.4511 -335224.1282 22568.7613 0.0000 0.0000 45351.4714 -222525.2957 164.9762 -1628.1542 -2263.4054 921491.4634 ENERGY: 346 19350.9885 19892.9556 5701.0893 182.7366 -334783.0725 22565.1418 0.0000 0.0000 44652.5035 -222437.6573 162.4335 -1295.5628 -2213.3722 921491.4634 ENERGY: 347 20669.8338 19583.9426 5696.3949 182.8445 -334881.4389 22581.2067 0.0000 0.0000 43831.1293 -222336.0872 159.4456 -1420.1902 -2196.4822 921491.4634 ENERGY: 348 21062.2533 19315.9915 5689.3478 182.7916 -335425.6666 22604.2290 0.0000 0.0000 44195.9824 -222375.0710 160.7728 -1826.3446 -2220.4413 921491.4634 ENERGY: 349 20718.9558 19143.3230 5681.9007 182.6958 -336197.3773 22630.4468 0.0000 0.0000 45349.6262 -222490.4291 164.9695 -2390.5177 -2272.1161 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 350 21009.3468 19066.8658 5675.7226 182.5404 -336836.8334 22661.9851 0.0000 0.0000 45710.0726 -222530.2999 166.2807 -2948.5135 -2328.3737 921491.4634 ENERGY: 351 22235.3195 19085.8683 5672.3993 182.3760 -337072.3409 22693.3058 0.0000 0.0000 44770.4124 -222432.6596 162.8625 -3310.9175 -2370.5622 921491.4634 ENERGY: 352 22912.9272 19180.1243 5672.7329 182.2243 -336794.7813 22708.7024 0.0000 0.0000 43795.3962 -222342.6740 159.3156 -3251.9006 -2395.5952 921491.4634 ENERGY: 353 21825.9789 19344.0899 5676.6444 182.1013 -336147.6492 22699.4340 0.0000 0.0000 44043.1819 -222376.2188 160.2170 -2768.7639 -2409.0830 921491.4634 ENERGY: 354 19814.0370 19544.5063 5682.7360 181.9868 -335375.1764 22676.8777 0.0000 0.0000 44983.0727 -222491.9598 163.6361 -2094.7067 -2417.1356 921491.4634 ENERGY: 355 18879.8397 19773.7494 5689.2465 181.9196 -334823.9907 22664.4535 0.0000 0.0000 45120.2648 -222514.5171 164.1351 -1652.8278 -2426.3587 921491.4634 ENERGY: 356 19622.4371 20015.8110 5694.4280 181.9403 -334758.7661 22674.4200 0.0000 0.0000 44153.0836 -222416.6461 160.6168 -1679.9425 -2448.4942 921491.4634 ENERGY: 357 20687.2743 20255.1068 5697.1708 182.0216 -335288.0640 22700.3076 0.0000 0.0000 43438.0106 -222328.1723 158.0155 -2123.1807 -2488.2788 921491.4634 ENERGY: 358 20785.4107 20424.8449 5696.9833 182.1295 -336225.9496 22730.2552 0.0000 0.0000 44019.5751 -222386.7509 160.1311 -2695.8214 -2542.9106 921491.4634 ENERGY: 359 20493.6470 20484.5006 5694.4425 182.1894 -337270.5964 22762.0805 0.0000 0.0000 45152.8928 -222500.8435 164.2538 -3214.5485 -2594.9219 921491.4634 TIMING: 360 CPU: 3693.84, 10.236/step Wall: 3693.84, 10.236/step, 0.398068 hours remaining, 185031 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 360 21112.5834 20418.0355 5690.9153 182.1443 -338077.5562 22797.1819 0.0000 0.0000 45362.4531 -222514.2429 165.0161 -3559.2577 -2624.3292 921491.4634 ENERGY: 361 22462.8302 20259.6947 5688.3193 181.9496 -338397.1582 22827.2367 0.0000 0.0000 44580.8475 -222396.2802 162.1729 -3601.1319 -2619.9586 921491.4634 ENERGY: 362 22808.6030 20031.2818 5688.3206 181.6678 -338079.7665 22835.7677 0.0000 0.0000 44200.9491 -222333.1765 160.7909 -3148.7729 -2584.6747 921491.4634 ENERGY: 363 21303.6033 19794.1230 5692.1165 181.3426 -337235.0136 22818.0807 0.0000 0.0000 45033.6557 -222412.0918 163.8201 -2300.3279 -2531.2300 921491.4634 ENERGY: 364 19323.8965 19612.6072 5699.8917 181.0101 -336175.2050 22790.5354 0.0000 0.0000 46034.3416 -222532.9225 167.4603 -1472.1717 -2477.9491 921491.4634 ENERGY: 365 18830.5829 19548.3487 5710.7563 180.6855 -335316.1020 22775.7997 0.0000 0.0000 45760.0802 -222509.8487 166.4626 -1152.9878 -2435.0712 921491.4634 ENERGY: 366 19854.2651 19578.5715 5722.5907 180.3917 -334923.1986 22780.3676 0.0000 0.0000 44422.2364 -222384.7757 161.5959 -1451.7017 -2419.2842 921491.4634 ENERGY: 367 20741.0624 19662.8891 5732.9489 180.1162 -335098.3225 22794.3675 0.0000 0.0000 43662.6076 -222324.3308 158.8326 -2166.2313 -2439.5152 921491.4634 ENERGY: 368 20561.5952 19748.2158 5739.6696 179.8272 -335728.0930 22808.6839 0.0000 0.0000 44272.8334 -222417.2679 161.0524 -2986.5343 -2488.8810 921491.4634 ENERGY: 369 20346.9667 19812.6222 5741.6374 179.5046 -336580.3372 22825.3551 0.0000 0.0000 45155.6282 -222518.6230 164.2638 -3719.5759 -2544.0077 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 370 21302.3692 19815.7280 5738.6032 179.1428 -337296.0627 22846.3246 0.0000 0.0000 44920.4942 -222493.4007 163.4084 -4135.3581 -2578.3659 921491.4634 ENERGY: 371 22799.2780 19758.4792 5731.5885 178.8003 -337606.4452 22861.3713 0.0000 0.0000 43904.8957 -222372.0322 159.7139 -4016.1489 -2579.8358 921491.4634 ENERGY: 372 22964.3623 19665.2829 5722.4287 178.5954 -337391.7993 22854.1044 0.0000 0.0000 43672.6546 -222334.3711 158.8691 -3251.6197 -2554.1939 921491.4634 ENERGY: 373 21253.1610 19603.3399 5713.4762 178.7079 -336784.3249 22822.5092 0.0000 0.0000 44782.9956 -222430.1350 162.9082 -2094.0272 -2513.2433 921491.4634 ENERGY: 374 19285.9354 19613.0712 5706.5682 179.1984 -336019.1382 22785.5263 0.0000 0.0000 45912.3309 -222536.5078 167.0164 -1034.9439 -2470.6106 921491.4634 ENERGY: 375 18893.7011 19735.2397 5703.0317 180.0533 -335443.7849 22766.7050 0.0000 0.0000 45660.9758 -222504.0783 166.1021 -592.5712 -2441.4320 921491.4634 ENERGY: 376 19884.0274 19962.1778 5703.2011 181.1433 -335321.8793 22772.8918 0.0000 0.0000 44434.3301 -222384.1078 161.6399 -934.1164 -2441.2389 921491.4634 ENERGY: 377 20646.4623 20251.1616 5706.5521 182.3249 -335763.5975 22794.3990 0.0000 0.0000 43848.2770 -222334.4206 159.5080 -1881.1181 -2474.0112 921491.4634 ENERGY: 378 20473.8109 20495.6623 5711.4639 183.2952 -336584.2465 22821.6051 0.0000 0.0000 44474.7565 -222423.6526 161.7869 -3030.1844 -2524.8435 921491.4634 ENERGY: 379 20419.4577 20623.8824 5716.2159 183.8421 -337495.6293 22854.5364 0.0000 0.0000 45185.6458 -222512.0490 164.3730 -4050.2993 -2564.7953 921491.4634 TIMING: 380 CPU: 3899.96, 10.3058/step Wall: 3899.96, 10.3058/step, 0.343528 hours remaining, 185031 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 380 21458.1139 20605.4157 5719.3305 183.8285 -338176.3643 22892.6738 0.0000 0.0000 44833.7935 -222483.2084 163.0930 -4635.2559 -2565.7248 921491.4634 ENERGY: 381 22824.3149 20467.0351 5720.1163 183.2930 -338395.2587 22923.6773 0.0000 0.0000 43906.3008 -222370.5214 159.7191 -4530.8371 -2516.1484 921491.4634 ENERGY: 382 22844.1925 20220.5030 5718.3197 182.2158 -338010.6679 22930.5670 0.0000 0.0000 43766.5277 -222348.3423 159.2106 -3585.8482 -2420.1221 921491.4634 ENERGY: 383 21263.6986 19910.9291 5714.6670 180.7420 -337128.0334 22911.3035 0.0000 0.0000 44707.9415 -222438.7516 162.6352 -2079.5258 -2295.6155 921491.4634 ENERGY: 384 19625.4076 19596.0394 5710.5350 179.0648 -336052.0544 22884.2717 0.0000 0.0000 45539.1802 -222517.5558 165.6590 -622.0654 -2168.5542 921491.4634 ENERGY: 385 19327.8135 19356.8941 5707.7752 177.4355 -335210.6423 22871.6321 0.0000 0.0000 45299.7129 -222469.3790 164.7879 160.6561 -2065.9650 921491.4634 ENERGY: 386 19981.2250 19220.9473 5707.6639 175.9385 -334865.1820 22880.8132 0.0000 0.0000 44519.8529 -222378.7414 161.9510 63.4172 -2012.8215 921491.4634 ENERGY: 387 20367.2861 19202.4827 5710.9356 174.6759 -335109.8725 22905.2917 0.0000 0.0000 44377.1759 -222372.0246 161.4320 -798.6441 -2020.7196 921491.4634 ENERGY: 388 20282.3991 19280.0128 5717.2936 173.7038 -335824.1517 22938.3074 0.0000 0.0000 44972.7725 -222459.6625 163.5986 -2119.7916 -2077.8192 921491.4634 ENERGY: 389 20685.9710 19431.2512 5725.6293 173.0777 -336772.2814 22978.6097 0.0000 0.0000 45279.3779 -222498.3645 164.7139 -3555.3116 -2159.7185 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 390 21929.5053 19598.7397 5733.9034 172.7579 -337596.2532 23021.3544 0.0000 0.0000 44698.9823 -222441.0101 162.6026 -4597.0631 -2231.3032 921491.4634 ENERGY: 391 22937.3160 19764.3457 5740.3110 172.7561 -338017.7302 23051.7485 0.0000 0.0000 43987.0033 -222364.2496 160.0126 -4806.9632 -2272.4799 921491.4634 ENERGY: 392 22488.0376 19924.0509 5743.6083 173.0774 -337898.4709 23055.0261 0.0000 0.0000 44125.3308 -222389.3398 160.5158 -4024.7403 -2278.5369 921491.4634 ENERGY: 393 20924.3586 20087.8864 5743.5044 173.6900 -337346.1146 23032.5915 0.0000 0.0000 44913.3762 -222470.7076 163.3825 -2580.9034 -2258.5929 921491.4634 ENERGY: 394 19713.0810 20210.4910 5740.1183 174.4903 -336587.4386 23002.1330 0.0000 0.0000 45247.1131 -222500.0118 164.5966 -1041.9319 -2229.3077 921491.4634 ENERGY: 395 19644.3986 20265.5081 5734.3766 175.3160 -335972.1508 22982.1204 0.0000 0.0000 44739.8899 -222430.5413 162.7514 1.0507 -2216.7499 921491.4634 ENERGY: 396 20000.9199 20248.4523 5727.6305 175.9620 -335765.9710 22978.9020 0.0000 0.0000 44270.3003 -222363.8040 161.0432 225.4314 -2247.6548 921491.4634 ENERGY: 397 19906.7790 20200.7730 5721.4921 176.2272 -336102.8224 22990.0554 0.0000 0.0000 44712.8619 -222394.6337 162.6531 -434.5871 -2328.7498 921491.4634 ENERGY: 398 19692.8126 20133.3614 5716.9816 176.0455 -336812.3432 23014.0762 0.0000 0.0000 45592.7265 -222486.3393 165.8538 -1764.2678 -2445.2252 921491.4634 ENERGY: 399 20395.5122 20061.2917 5714.6369 175.4774 -337634.0335 23050.4762 0.0000 0.0000 45731.1961 -222505.4429 166.3575 -3402.6969 -2565.8925 921491.4634 TIMING: 400 CPU: 4106.32, 10.3182/step Wall: 4106.32, 10.3182/step, 0.286615 hours remaining, 185031 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 400 21983.9583 19981.4914 5714.2279 174.7229 -338264.6766 23090.3700 0.0000 0.0000 44890.2586 -222429.6475 163.2984 -4806.3033 -2658.5557 921491.4634 ENERGY: 401 23053.7103 19909.1515 5715.0563 174.0723 -338477.1033 23114.9733 0.0000 0.0000 44157.6549 -222352.4847 160.6334 -5445.9294 -2701.7445 921491.4634 ENERGY: 402 22444.0493 19835.9146 5715.8944 173.8390 -338107.6264 23109.6536 0.0000 0.0000 44436.7960 -222391.4794 161.6489 -4998.4175 -2683.2876 921491.4634 ENERGY: 403 20784.9678 19778.4859 5715.7220 174.2694 -337239.9733 23077.8550 0.0000 0.0000 45225.5842 -222483.0890 164.5182 -3667.9020 -2607.3411 921491.4634 ENERGY: 404 19687.5921 19735.4045 5713.8116 175.5083 -336169.1084 23038.3035 0.0000 0.0000 45313.8298 -222504.6587 164.8393 -2020.6772 -2495.6525 921491.4634 ENERGY: 405 19798.8779 19696.7722 5710.0283 177.6161 -335317.9281 23008.4068 0.0000 0.0000 44511.4358 -222414.7912 161.9204 -684.9583 -2382.3808 921491.4634 ENERGY: 406 20210.3508 19614.0420 5704.4967 180.4778 -334953.8170 22994.4866 0.0000 0.0000 43902.7597 -222347.2034 159.7062 5.2201 -2302.0603 921491.4634 ENERGY: 407 20044.4905 19493.9025 5698.1034 183.8793 -335181.5167 22996.8245 0.0000 0.0000 44376.0591 -222388.2573 161.4279 -100.1154 -2274.5645 921491.4634 ENERGY: 408 19735.8480 19387.6598 5692.2154 187.5226 -335902.8161 23017.8237 0.0000 0.0000 45394.4115 -222487.3350 165.1324 -975.2576 -2295.7212 921491.4634 ENERGY: 409 20350.1189 19376.4566 5688.4778 191.1592 -336896.6788 23057.9964 0.0000 0.0000 45733.6080 -222498.8618 166.3663 -2420.7487 -2348.4920 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 410 21850.5215 19470.1776 5687.6653 194.4179 -337813.1778 23106.2047 0.0000 0.0000 45077.0736 -222427.1173 163.9780 -3895.6367 -2403.5892 921491.4634 ENERGY: 411 22931.8014 19651.0973 5689.8744 197.0388 -338354.2164 23140.9037 0.0000 0.0000 44380.5350 -222362.9657 161.4442 -4805.4815 -2438.4553 921491.4634 ENERGY: 412 22535.8963 19878.8240 5694.3237 198.8206 -338356.4865 23146.2902 0.0000 0.0000 44499.5083 -222402.8235 161.8770 -4776.3397 -2437.8941 921491.4634 ENERGY: 413 21130.1413 20138.5283 5699.9337 199.7192 -337872.5190 23125.1059 0.0000 0.0000 45113.2150 -222465.8755 164.1095 -3905.9215 -2400.5424 921491.4634 ENERGY: 414 19987.3842 20381.5545 5705.1138 199.5119 -337122.7640 23094.4478 0.0000 0.0000 45271.6535 -222483.0984 164.6858 -2555.5927 -2335.5387 921491.4634 ENERGY: 415 19745.2657 20572.1289 5708.7454 198.1488 -336456.1775 23071.1890 0.0000 0.0000 44733.2266 -222427.4731 162.7272 -1231.5526 -2268.1553 921491.4634 ENERGY: 416 19942.3172 20661.9906 5710.0859 195.6955 -336157.5638 23063.1591 0.0000 0.0000 44200.2829 -222384.0326 160.7885 -342.2641 -2226.2974 921491.4634 ENERGY: 417 20031.3757 20631.3195 5709.0495 192.4697 -336373.0789 23072.0952 0.0000 0.0000 44338.4587 -222398.3105 161.2911 -170.8233 -2228.7624 921491.4634 ENERGY: 418 20154.6645 20457.0872 5705.5848 188.6538 -336970.7514 23098.6558 0.0000 0.0000 44915.1379 -222450.9675 163.3889 -727.6764 -2271.5828 921491.4634 ENERGY: 419 20790.7611 20185.5467 5700.4811 184.6056 -337717.8337 23139.7835 0.0000 0.0000 45250.3047 -222466.3511 164.6082 -1839.1359 -2338.2351 921491.4634 TIMING: 420 CPU: 4313.24, 10.3457/step Wall: 4313.24, 10.3457/step, 0.229905 hours remaining, 185031 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 420 21812.8730 19887.3841 5695.0415 180.6772 -338321.5049 23183.0366 0.0000 0.0000 45121.9702 -222440.5222 164.1413 -3108.6726 -2404.5258 921491.4634 ENERGY: 421 22491.6079 19639.6060 5690.9237 177.2520 -338550.3022 23210.1160 0.0000 0.0000 44931.8857 -222408.9110 163.4499 -4099.6052 -2454.4477 921491.4634 ENERGY: 422 22275.7587 19449.5269 5688.9976 174.4060 -338224.9761 23208.5239 0.0000 0.0000 45004.6956 -222423.0675 163.7147 -4420.6486 -2467.2151 921491.4634 ENERGY: 423 21418.8952 19324.4190 5689.6736 172.2147 -337416.8370 23180.5794 0.0000 0.0000 45183.9571 -222447.0981 164.3668 -4012.0909 -2436.5024 921491.4634 ENERGY: 424 20531.3270 19270.7728 5692.6543 170.6564 -336406.2135 23140.4393 0.0000 0.0000 45151.0311 -222449.3326 164.2470 -3086.7059 -2371.7752 921491.4634 ENERGY: 425 19942.3325 19314.5515 5697.3264 169.6878 -335607.4563 23103.7661 0.0000 0.0000 44956.0331 -222423.7590 163.5377 -2038.3119 -2298.5682 921491.4634 ENERGY: 426 19603.3325 19432.2971 5702.4948 169.0991 -335270.6227 23080.2628 0.0000 0.0000 44862.7224 -222420.4138 163.1983 -1183.2334 -2239.2817 921491.4634 ENERGY: 427 19598.5306 19595.2800 5707.1505 168.7510 -335498.3672 23074.4741 0.0000 0.0000 44915.2608 -222438.9201 163.3894 -798.3806 -2209.2038 921491.4634 ENERGY: 428 20140.4217 19760.4080 5710.4630 168.5259 -336199.9253 23087.7414 0.0000 0.0000 44884.2429 -222448.1224 163.2765 -992.0074 -2208.5461 921491.4634 ENERGY: 429 21147.3656 19912.0546 5712.1358 168.3557 -337181.5332 23116.4265 0.0000 0.0000 44706.5088 -222418.6861 162.6300 -1688.0897 -2235.0431 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 430 22013.9838 20024.3689 5712.1700 168.1897 -338096.8659 23149.4247 0.0000 0.0000 44626.2956 -222402.4333 162.3382 -2530.4418 -2269.6404 921491.4634 ENERGY: 431 22204.0975 20111.4130 5711.2600 168.0704 -338644.7130 23172.3569 0.0000 0.0000 44858.4495 -222419.0657 163.1827 -3173.7073 -2295.1537 921491.4634 ENERGY: 432 21768.3652 20188.6726 5710.3545 168.1085 -338651.1592 23176.0621 0.0000 0.0000 45177.9777 -222461.6187 164.3451 -3406.3448 -2297.7481 921491.4634 ENERGY: 433 21200.9021 20275.9688 5710.3761 168.4632 -338164.0162 23162.2694 0.0000 0.0000 45192.9150 -222453.1215 164.3994 -3243.2018 -2273.7139 921491.4634 ENERGY: 434 20730.3369 20338.1542 5711.6059 169.3245 -337394.2255 23140.7526 0.0000 0.0000 44883.0859 -222420.9656 163.2723 -2751.6830 -2229.3704 921491.4634 ENERGY: 435 20235.2172 20362.4070 5714.0001 170.8453 -336680.6125 23123.3896 0.0000 0.0000 44675.9686 -222398.7848 162.5189 -2119.7646 -2181.4713 921491.4634 ENERGY: 436 19670.9224 20350.0045 5717.2343 173.0862 -336303.8381 23119.8885 0.0000 0.0000 44847.0804 -222425.6217 163.1414 -1578.2766 -2146.7417 921491.4634 ENERGY: 437 19434.5498 20329.5160 5720.9891 175.9825 -336411.9351 23136.3686 0.0000 0.0000 45159.2485 -222455.2806 164.2769 -1374.7921 -2136.0545 921491.4634 ENERGY: 438 19935.1497 20278.6164 5724.6882 179.3847 -336899.4129 23173.5350 0.0000 0.0000 45148.1110 -222459.9279 164.2364 -1548.5741 -2146.6517 921491.4634 ENERGY: 439 21052.7353 20184.4360 5727.7928 183.0560 -337561.7251 23224.7323 0.0000 0.0000 44760.7988 -222428.1739 162.8275 -1993.3372 -2171.4334 921491.4634 TIMING: 440 CPU: 4520.73, 10.3748/step Wall: 4520.73, 10.3748/step, 0.172913 hours remaining, 185031 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 440 22071.5626 20036.2423 5729.7527 186.7201 -338123.1304 23276.2337 0.0000 0.0000 44417.5218 -222405.0971 161.5787 -2467.2447 -2199.5318 921491.4634 ENERGY: 441 22355.5443 19860.0439 5730.3489 190.1145 -338361.1205 23313.1907 0.0000 0.0000 44502.6710 -222409.2072 161.8885 -2774.2091 -2223.0866 921491.4634 ENERGY: 442 21853.6085 19664.5348 5729.4856 192.9411 -338090.1021 23327.1440 0.0000 0.0000 44880.6074 -222441.7806 163.2633 -2767.0113 -2230.6284 921491.4634 ENERGY: 443 21064.3275 19487.0686 5727.6167 194.9330 -337369.2640 23320.0038 0.0000 0.0000 45118.0897 -222457.2248 164.1272 -2503.7818 -2221.9203 921491.4634 ENERGY: 444 20449.3305 19357.2623 5725.4098 195.8735 -336464.1434 23301.5163 0.0000 0.0000 44987.7016 -222447.0494 163.6529 -2146.7620 -2208.0315 921491.4634 ENERGY: 445 20125.5550 19307.2433 5723.6516 195.6943 -335759.3448 23283.8032 0.0000 0.0000 44708.7028 -222414.6945 162.6380 -1904.5649 -2203.2891 921491.4634 ENERGY: 446 19947.6763 19324.8921 5722.5433 194.3236 -335494.5274 23276.0350 0.0000 0.0000 44620.2829 -222408.7741 162.3163 -1858.6330 -2218.3393 921491.4634 ENERGY: 447 19914.2817 19416.0142 5722.2110 191.8643 -335769.4007 23282.7366 0.0000 0.0000 44816.4977 -222425.7951 163.0301 -2050.3697 -2254.6743 921491.4634 ENERGY: 448 20187.5879 19583.6762 5722.5768 188.5555 -336503.1435 23303.8823 0.0000 0.0000 45065.6583 -222451.2065 163.9365 -2428.5362 -2305.4088 921491.4634 ENERGY: 449 20877.4000 19832.6988 5723.5716 184.8597 -337500.8769 23334.5853 0.0000 0.0000 45101.1614 -222446.6002 164.0656 -2883.1032 -2357.7351 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 450 21754.4798 20108.1342 5724.4779 181.0898 -338419.3013 23364.6185 0.0000 0.0000 44854.3040 -222432.1971 163.1676 -3173.4506 -2395.9660 921491.4634 ENERGY: 451 22355.5887 20357.7329 5724.7146 177.6517 -338952.0735 23381.7964 0.0000 0.0000 44542.6909 -222411.8983 162.0341 -3132.0513 -2407.3374 921491.4634 ENERGY: 452 22246.2040 20536.0225 5723.8955 174.8859 -338927.1423 23378.0916 0.0000 0.0000 44452.9100 -222415.1327 161.7075 -2718.2423 -2386.3112 921491.4634 ENERGY: 453 21399.8760 20641.1404 5722.2880 173.1351 -338392.7852 23354.5892 0.0000 0.0000 44683.6948 -222418.0616 162.5470 -2105.6579 -2344.0068 921491.4634 ENERGY: 454 20248.3388 20654.1454 5720.2219 172.3637 -337567.1339 23320.6892 0.0000 0.0000 45008.1418 -222443.2331 163.7272 -1509.4294 -2294.6899 921491.4634 ENERGY: 455 19486.7890 20584.7180 5718.4846 172.5169 -336790.6363 23290.4015 0.0000 0.0000 45086.5768 -222451.1495 164.0126 -1207.4059 -2257.4140 921491.4634 ENERGY: 456 19493.3712 20440.6842 5717.7557 173.4249 -336350.0959 23274.9623 0.0000 0.0000 44811.4687 -222438.4290 163.0118 -1362.3706 -2247.1586 921491.4634 ENERGY: 457 20047.4934 20251.9469 5718.5582 174.9241 -336395.8018 23277.8269 0.0000 0.0000 44521.8624 -222403.1899 161.9583 -1964.7602 -2265.0758 921491.4634 ENERGY: 458 20585.8414 20019.2761 5720.7063 176.6081 -336835.0777 23294.7169 0.0000 0.0000 44632.7793 -222405.1496 162.3618 -2743.0384 -2302.6177 921491.4634 ENERGY: 459 20903.4873 19784.9737 5724.0024 178.1984 -337468.1430 23318.6981 0.0000 0.0000 45113.9279 -222444.8552 164.1121 -3407.0192 -2343.1491 921491.4634 TIMING: 460 CPU: 4727.67, 10.3468/step Wall: 4727.67, 10.3468/step, 0.114965 hours remaining, 185031 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 460 21262.6056 19597.9116 5728.0974 179.4909 -338014.3541 23341.8003 0.0000 0.0000 45423.8460 -222480.6025 165.2395 -3724.8682 -2366.8107 921491.4634 ENERGY: 461 21862.8745 19507.1121 5732.5755 180.4331 -338251.5992 23355.3940 0.0000 0.0000 45154.5971 -222458.6128 164.2600 -3611.9871 -2362.7400 921491.4634 ENERGY: 462 22264.2322 19487.8131 5736.4824 180.9530 -337988.6950 23351.1094 0.0000 0.0000 44559.9069 -222408.1979 162.0967 -3013.1087 -2324.9883 921491.4634 ENERGY: 463 21821.1882 19513.9001 5738.9362 181.1158 -337284.0805 23326.9487 0.0000 0.0000 44313.4355 -222388.5558 161.2001 -2071.6117 -2265.6483 921491.4634 ENERGY: 464 20535.2512 19559.9219 5739.2519 181.0094 -336389.3587 23291.1952 0.0000 0.0000 44654.0103 -222428.7188 162.4390 -1108.3073 -2207.1177 921491.4634 ENERGY: 465 19322.7841 19631.8771 5737.2898 180.7153 -335701.1253 23259.7403 0.0000 0.0000 45094.5554 -222474.1632 164.0416 -567.1496 -2175.9910 921491.4634 ENERGY: 466 19088.4520 19708.3485 5733.2106 180.2806 -335443.7407 23245.0621 0.0000 0.0000 45020.7753 -222467.6115 163.7732 -685.4799 -2184.2634 921491.4634 ENERGY: 467 19841.8069 19783.1652 5727.6702 179.7755 -335721.0597 23249.4553 0.0000 0.0000 44523.6479 -222415.5386 161.9648 -1451.4399 -2234.1760 921491.4634 ENERGY: 468 20761.8424 19845.4871 5721.5087 179.2777 -336451.5271 23265.8153 0.0000 0.0000 44291.6414 -222385.9544 161.1208 -2568.3173 -2315.7093 921491.4634 ENERGY: 469 21236.2899 19910.1977 5715.6822 178.8502 -337458.2829 23284.3992 0.0000 0.0000 44720.3076 -222412.5561 162.6802 -3654.5319 -2407.3409 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 470 21411.1630 19972.8913 5710.9489 178.5946 -338383.2191 23297.0705 0.0000 0.0000 45346.4461 -222466.1046 164.9579 -4314.8768 -2479.2110 921491.4634 ENERGY: 471 21732.8671 20054.6829 5707.9624 178.5889 -338913.2216 23297.5121 0.0000 0.0000 45471.3226 -222470.2856 165.4122 -4345.5323 -2505.8402 921491.4634 ENERGY: 472 22081.2437 20161.5549 5707.0090 178.9045 -338870.6655 23279.4530 0.0000 0.0000 45028.5155 -222433.9847 163.8014 -3717.1502 -2481.4652 921491.4634 ENERGY: 473 21866.1445 20289.3424 5707.9842 179.6163 -338307.7166 23240.7406 0.0000 0.0000 44634.5102 -222389.3783 162.3681 -2615.2309 -2409.7234 921491.4634 ENERGY: 474 20842.9741 20372.0984 5710.2161 180.7465 -337438.4595 23189.2395 0.0000 0.0000 44733.2336 -222409.9512 162.7272 -1353.2562 -2317.8577 921491.4634 ENERGY: 475 19674.2104 20371.7678 5712.9878 182.2510 -336604.2391 23142.3866 0.0000 0.0000 45070.2205 -222450.4149 163.9531 -400.2237 -2233.8209 921491.4634 ENERGY: 476 19235.7919 20282.0295 5715.7686 184.0123 -336100.0945 23115.8513 0.0000 0.0000 45106.0646 -222460.5763 164.0835 -148.0577 -2184.6940 921491.4634 ENERGY: 477 19704.7317 20145.9858 5718.4980 185.9228 -336101.8794 23114.2979 0.0000 0.0000 44812.3153 -222420.1278 163.0149 -724.7405 -2173.4335 921491.4634 ENERGY: 478 20493.4786 19974.7705 5721.0258 187.7261 -336537.3980 23131.2490 0.0000 0.0000 44627.0260 -222402.1220 162.3409 -1865.4396 -2200.3833 921491.4634 ENERGY: 479 21125.2991 19793.4031 5723.3300 189.2097 -337215.5718 23156.6792 0.0000 0.0000 44802.1514 -222425.4993 162.9779 -3147.1132 -2248.3516 921491.4634 TIMING: 480 CPU: 4935.13, 10.3732/step Wall: 4935.13, 10.3732/step, 0.057629 hours remaining, 185031 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 480 21624.0240 19623.2025 5725.3117 190.1899 -337854.6620 23181.5132 0.0000 0.0000 45051.6737 -222458.7469 163.8856 -4133.9570 -2293.0311 921491.4634 ENERGY: 481 22092.4810 19510.0460 5727.0959 190.6350 -338199.2281 23196.7966 0.0000 0.0000 45041.3259 -222440.8477 163.8480 -4522.7527 -2307.1897 921491.4634 ENERGY: 482 22186.3454 19466.6776 5728.4971 190.3597 -338044.5199 23192.7472 0.0000 0.0000 44865.8418 -222414.0512 163.2096 -4117.1136 -2279.5805 921491.4634 ENERGY: 483 21553.1371 19511.5683 5729.5668 189.3226 -337426.1961 23165.8728 0.0000 0.0000 44861.8938 -222414.8346 163.1952 -3021.8003 -2217.9460 921491.4634 ENERGY: 484 20460.8846 19631.1850 5730.2473 187.5454 -336590.8649 23126.1331 0.0000 0.0000 45003.6071 -222451.2624 163.7108 -1621.5365 -2144.7542 921491.4634 ENERGY: 485 19688.7659 19800.2898 5730.5264 185.2457 -335902.5650 23092.8444 0.0000 0.0000 44955.5771 -222449.3157 163.5360 -477.8527 -2088.4621 921491.4634 ENERGY: 486 19602.5418 19954.8103 5729.7205 182.4662 -335612.3378 23080.3774 0.0000 0.0000 44645.9128 -222416.5088 162.4096 30.0345 -2071.7034 921491.4634 ENERGY: 487 19881.0931 20072.0178 5727.4354 179.4359 -335846.4323 23091.0503 0.0000 0.0000 44503.3493 -222392.0504 161.8910 -250.7800 -2108.4939 921491.4634 ENERGY: 488 20125.2061 20156.1367 5723.5447 176.4337 -336552.5328 23118.8570 0.0000 0.0000 44827.0602 -222425.2944 163.0685 -1203.2721 -2196.2766 921491.4634 ENERGY: 489 20526.8790 20236.4641 5718.5753 173.8638 -337540.4578 23156.7264 0.0000 0.0000 45266.1113 -222461.8377 164.6657 -2566.3397 -2318.2900 921491.4634 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 490 21410.7437 20292.9058 5712.8916 171.8436 -338458.1337 23196.4836 0.0000 0.0000 45213.5758 -222459.6896 164.4746 -3878.7417 -2438.9830 921491.4634 ENERGY: 491 22430.4653 20312.1382 5707.3798 170.5402 -338984.5823 23226.0901 0.0000 0.0000 44733.0221 -222404.9465 162.7264 -4687.8451 -2526.1786 921491.4634 ENERGY: 492 22612.9577 20289.6808 5702.9947 170.0206 -338937.5893 23232.7171 0.0000 0.0000 44542.2137 -222387.0048 162.0323 -4666.6893 -2559.0375 921491.4634 ENERGY: 493 21558.2169 20260.7350 5700.7780 170.3199 -338358.0736 23214.0503 0.0000 0.0000 45033.8510 -222420.1224 163.8208 -3853.8583 -2541.6550 921491.4634 ENERGY: 494 20068.3309 20225.0225 5700.9806 171.2191 -337454.3949 23183.0762 0.0000 0.0000 45622.2813 -222483.4842 165.9613 -2555.0649 -2483.6668 921491.4634 ENERGY: 495 19383.2443 20186.8260 5703.5926 172.5414 -336566.9997 23159.4593 0.0000 0.0000 45484.1535 -222477.1825 165.4588 -1304.0404 -2408.8658 921491.4634 ENERGY: 496 19722.4882 20130.6431 5708.0350 174.0932 -335998.7261 23154.2607 0.0000 0.0000 44699.5491 -222409.6569 162.6047 -537.1167 -2345.0411 921491.4634 ENERGY: 497 20212.6718 20059.9131 5713.4611 175.7241 -335952.5105 23166.3518 0.0000 0.0000 44261.0468 -222363.3418 161.0095 -481.2511 -2318.3416 921491.4634 ENERGY: 498 20182.0141 19957.1160 5718.5594 177.2603 -336366.4939 23189.3563 0.0000 0.0000 44728.2731 -222413.9147 162.7092 -1051.2417 -2333.1912 921491.4634 ENERGY: 499 20158.0594 19847.7234 5722.4086 178.6361 -337058.4768 23219.2391 0.0000 0.0000 45439.2846 -222493.1257 165.2956 -2074.7911 -2377.8829 921491.4634 Info: Benchmark time: 2 CPUs 10.3685 s/step 120.006 days/ns 188775 kB memory TIMING: 500 CPU: 5143.18, 10.4021/step Wall: 5143.18, 10.4021/step, 0 hours remaining, 188775 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP PRESSURE GPRESSURE VOLUME ENERGY: 500 20974.8869 19756.6484 5724.4519 179.8271 -337741.4082 23251.1006 0.0000 0.0000 45359.0929 -222495.4004 165.0039 -3251.7707 -2426.9786 921491.4634 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500 WRITING COORDINATES TO OUTPUT FILE AT STEP 500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 500 ========================================== WallClock: 5143.531250 CPUTime: 5143.531250 Memory: 188775 kB