From: Eunice Ramirez Melendez (eramirez_at_uprm.edu)
Date: Wed Dec 01 2004 - 01:52:13 CST
Hi all
I am trying to run a simulation of a dppc bilayer. Two errors are troubling me. First, the system shrink until the cell became too small, and the simulation stop.
I deal with the problem by enable the continuos ratio option, but after 200 ps the simulation stop. We decided to began with a more dense system to avoid the
excess of "shrinking", however this time we obtained another error.
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
And then said that the path to make the tuple was missing.
In this case I have no idea of what it could mean. I would like to receive some kind of help in both "errors". I am including attached the whole file obtaining
from the second error.
Please help!!!!
Thanks
Eunice
Charm++: scheduler running in netpoll mode.
Info: NAMD 2.5 for Linux-i686-GM
Info:
Info: Please visit http://www.ks.uiuc.edu/Research/namd/
Info: and send feedback or bug reports to namd_at_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: Based on Charm++/Converse 0143161 for net-linux-gm-icc
Info: Built Sat Oct 23 11:54:06 EDT 2004 by santana on master
Info: Sending usage information to NAMD developers via UDP. Sent data is:
Info: 1 NAMD 2.5 Linux-i686-GM 6 node7 santana
Info: Running on 6 processors.
Info: 13639 kB of memory in use.
Measuring processor speeds... Done.
Info: Changed directory to .
Info: Configuration file is dppc-16.conf
TCL: Suspending until startup complete.
Info: Changed directory to /home/santana/asv.4023
Info: SIMULATION PARAMETERS:
Info: TIMESTEP 2
Info: NUMBER OF STEPS 0
Info: STEPS PER CYCLE 10
Info: PERIODIC CELL BASIS 1 81.81 0 0
Info: PERIODIC CELL BASIS 2 0 83.9 0
Info: PERIODIC CELL BASIS 3 0 0 70.57
Info: PERIODIC CELL CENTER 37.52 38.2 -18
Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT.
Info: LOAD BALANCE STRATEGY Other
Info: LDB PERIOD 2000 steps
Info: FIRST LDB TIMESTEP 50
Info: LDB BACKGROUND SCALING 1
Info: HOM BACKGROUND SCALING 1
Info: PME BACKGROUND SCALING 1
Info: MAX SELF PARTITIONS 50
Info: MAX PAIR PARTITIONS 20
Info: SELF PARTITION ATOMS 125
Info: PAIR PARTITION ATOMS 200
Info: PAIR2 PARTITION ATOMS 400
Info: INITIAL TEMPERATURE 323
Info: CENTER OF MASS MOVING? NO
Info: DIELECTRIC 1
Info: EXCLUDE SCALED ONE-FOUR
Info: 1-4 SCALE FACTOR 1
Info: DCD FILENAME dppc-16-wb-eq.dcd
Info: DCD FREQUENCY 500
Warning: INITIAL COORDINATES WILL NOT BE WRITTEN TO DCD FILE
Info: XST FILENAME dppc-16-wb-eq.xst
Info: XST FREQUENCY 500
Info: NO VELOCITY DCD OUTPUT
Info: OUTPUT FILENAME dppc-16-wb-eq
Info: BINARY OUTPUT FILES WILL BE USED
Info: RESTART FILENAME dppc-16-wb-eq.restart
Info: RESTART FREQUENCY 500
Info: BINARY RESTART FILES WILL BE USED
Info: SWITCHING ACTIVE
Info: SWITCHING ON 10
Info: SWITCHING OFF 12
Info: PAIRLIST DISTANCE 13.5
Info: PAIRLIST SHRINK RATE 0.01
Info: PAIRLIST GROW RATE 0.01
Info: PAIRLIST TRIGGER 0.3
Info: PAIRLISTS PER CYCLE 2
Info: PAIRLISTS ENABLED
Info: MARGIN 0.96
Info: HYDROGEN GROUP CUTOFF 2.5
Info: PATCH DIMENSION 16.96
Info: ENERGY OUTPUT STEPS 100
Info: TIMING OUTPUT STEPS 100
Info: PRESSURE OUTPUT STEPS 100
Info: LANGEVIN DYNAMICS ACTIVE
Info: LANGEVIN TEMPERATURE 323
Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS
Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS
Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE
Info: TARGET PRESSURE IS 1.01325 BAR
Info: OSCILLATION PERIOD IS 100 FS
Info: DECAY TIME IS 50 FS
Info: PISTON TEMPERATURE IS 323 K
Info: PRESSURE CONTROL IS GROUP-BASED
Info: INITIAL STRAIN RATE IS 0 0 0
Info: CELL FLUCTUATION IS ANISOTROPIC
Info: SHAPE OF CELL IS CONSTRAINED IN X-Y PLANE
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 32 32 32
Info: Attempting to read FFTW data from FFTW_NAMD_2.5_Linux-i686-GM.txt
Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done.
Info: Writing FFTW data to FFTW_NAMD_2.5_Linux-i686-GM.txt
Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2
Info: USING VERLET I (r-RESPA) MTS SCHEME.
Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS
Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS
Info: RIGID BONDS TO HYDROGEN : ALL
Info: ERROR TOLERANCE : 1e-08
Info: MAX ITERATIONS : 100
Info: RIGID WATER USING SETTLE ALGORITHM
Info: RANDOM NUMBER SEED 1101835520
Info: USE HYDROGEN BONDS? NO
Info: COORDINATE PDB dppc-16-wb.pdb
Info: STRUCTURE FILE dppc-16-wb.psf
Info: PARAMETER file: CHARMM format!
Info: PARAMETERS par_all27_prot_lipid.inp
Info: SUMMARY OF PARAMETERS:
Info: 179 BONDS
Info: 441 ANGLES
Info: 534 DIHEDRAL
Info: 49 IMPROPER
Info: 89 VDW
Info: 0 VDW_PAIRS
Info: ****************************
Info: STRUCTURE SUMMARY:
Info: 70323 ATOMS
Info: 68599 BONDS
Info: 129461 ANGLES
Info: 179037 DIHEDRALS
Info: 1026 IMPROPERS
Info: 0 EXCLUSIONS
Info: 44673 RIGID BONDS
Info: 166296 DEGREES OF FREEDOM
Info: 26861 HYDROGEN GROUPS
Info: TOTAL MASS = 398387 amu
Info: TOTAL CHARGE = 6.68876e-05 e
Info: *****************************
Info: Entering startup phase 0 with 44462 kB of memory in use.
Info: Entering startup phase 1 with 44462 kB of memory in use.
Info: Entering startup phase 2 with 79664 kB of memory in use.
Info: Entering startup phase 3 with 80216 kB of memory in use.
Info: PATCH GRID IS 4 (PERIODIC) BY 4 (PERIODIC) BY 4 (PERIODIC)
Info: REMOVING COM VELOCITY -0.0101839 -0.023046 0.000753311
Info: LARGEST PATCH (37) HAS 1355 ATOMS
Info: Entering startup phase 4 with 97329 kB of memory in use.
Info: PME using 6 and 6 processors for FFT and reciprocal sum.
Info: PME GRID LOCATIONS: 0 1 2 3 4 5
Info: PME TRANS LOCATIONS: 0 1 2 3 4 5
Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done.
Info: Entering startup phase 5 with 97386 kB of memory in use.
Info: Entering startup phase 6 with 91089 kB of memory in use.
Info: Entering startup phase 7 with 91121 kB of memory in use.
Info: COULOMB TABLE R-SQUARED SPACING: 0.0625
Info: COULOMB TABLE SIZE: 769 POINTS
Info: NONZERO IMPRECISION IN COULOMB TABLE: 3.17637e-22 (712) 3.70577e-22 (712)
Info: NONZERO IMPRECISION IN COULOMB TABLE: 1.26218e-29 (742) 1.57772e-29 (742)
Info: NONZERO IMPRECISION IN COULOMB TABLE: 1.27055e-21 (767) 1.48231e-21 (767)
Info: Entering startup phase 8 with 94009 kB of memory in use.
Info: Finished startup with 95675 kB of memory in use.
TCL: Minimizing for 10000 steps
PRESSURE: 0 3.59308e+14 7.23497e+13 3.90769e+11 7.23497e+13 1.46126e+13 7.87094e
+10 3.90769e+11 7.87094e+10 9.77451e+13
GPRESSURE: 0 3.59308e+14 7.23496e+13 3.90769e+11 7.23496e+13 1.46126e+13 7.87093
e+10 3.90769e+11 7.87094e+10 9.77451e+13
ETITLE: TS BOND ANGLE DIHED IMPRP
ELECT VDW BOUNDARY MISC KINETIC
TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG
PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 0 69584.2980 32413.2743 10001.4572 798.0876
171533.8296 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
INITIAL STEP: 1e-06
GRADIENT TOLERANCE: 6.52668e+10
PRESSURE: 1 6.07485e+09 1.22284e+09 6.3867e+06 1.22284e+09 3.12402e+08 1.17049e+
06 6.3867e+06 1.17049e+06 1.71189e+09
GPRESSURE: 1 6.10135e+09 1.20421e+09 6.42801e+06 1.22348e+09 2.9898e+08 1.14941e
+06 6.39977e+06 1.16948e+06 1.70906e+09
ENERGY: 1 284248.3695 95910.9863 11872.4941 364.0747
32176.7158 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
PRESSURE: 2 5.49406e+07 1.67429e+07 -1.67468e+06 1.67429e+07 4.00464e+07 -47510
4e+06 -1.67468e+06 -4.75104e+06 1.12793e+08
GPRESSURE: 2 6.21807e+07 1.21229e+07 -1.54694e+06 1.75382e+07 3.81358e+07 -4.758
47e+06 -1.66243e+06 -4.73439e+06 1.12086e+08
ENERGY: 2 821109.2340 289658.4748 16949.3634 2710.4051
-2366.0513 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
69259990.1685 70800990.4479 484382.5296 69259990.1685 70800990.4479
PRESSURE: 3 1.38848e+10 -3.17346e+10 4.78213e+09 -3.17346e+10 7.56623e+10 -1.194
28e+10 4.78213e+09 -1.19428e+10 2.82833e+09
GPRESSURE: 3 1.38824e+10 -3.17325e+10 4.7823e+09 -3.17317e+10 7.56604e+10 -1.194
3e+10 4.78206e+09 -1.19428e+10 2.83475e+09
ENERGY: 3 2738279.4318 948104.4026 25408.0760 10985.2464
-25712.2370 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 3e-06 5.35336e+10 -1.92273e+14 -4.9125e+13 3.269e+12
PRESSURE: 4 4.6468e+07 3.06686e+06 -1.50455e+07 3.06686e+06 4.284e+07 -3.15738e+
07 -1.50455e+07 -3.15738e+07 3.39066e+08
GPRESSURE: 4 5.0812e+07 713807 -1.48929e+07 4.71521e+06 4.11936e+07 -3.16188e+07
-1.50471e+07 -3.15452e+07 3.39154e+08
ENERGY: 4 1435088.9098 516429.1773 21165.0046 5518.2256
-14551.0351 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 1.76393e-06 4.58177e+09 -1.92273e+14 -4.9125e+13 -1.73656e+13
PRESSURE: 5 1.76369e+08 4.42405e+07 -451678 4.42405e+07 4.48884e+07 -1.36164e+06
-451678 -1.36164e+06 1.21943e+08
GPRESSURE: 5 1.87483e+08 3.61328e+07 -370468 4.55669e+07 4.0768e+07 -1.35994e+06
-450319 -1.354e+06 1.21024e+08
ENERGY: 5 579550.2529 200330.6486 14846.1407 1602.5247
7051.5041 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 1.1459e-06 1.29154e+08 -9.11048e+13 -4.9125e+13 -1.73656e+13
PRESSURE: 6 3.74384e+07 9.07712e+06 -4.18694e+06 9.07712e+06 3.97284e+07 -11236
8e+07 -4.18694e+06 -1.12368e+07 1.59609e+08
GPRESSURE: 6 4.31853e+07 5.67451e+06 -4.04511e+06 1.005e+07 3.82048e+07 -1.12558
e+07 -4.1763e+06 -1.12192e+07 1.59021e+08
ENERGY: 6 1035355.9107 369502.0996 18548.0739 3692.9258
-7809.7626 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
78925270.4819 80137171.3737 484382.5296 78925270.4819 80137171.3737
BRACKET: 6.73762e-07 7.81981e+07 -9.11048e+13 -4.9125e+13 -2.50979e+13
PRESSURE: 7 7.75522e+07 2.27554e+07 -1.06647e+06 2.27554e+07 4.06922e+07 -29920
2e+06 -1.06647e+06 -2.99202e+06 1.06196e+08
GPRESSURE: 7 8.58683e+07 1.71619e+07 -961780 2.36115e+07 3.8273e+07 -2.99435e+06
-1.06138e+06 -2.98117e+06 1.05435e+08
ENERGY: 7 723597.4113 253443.8443 16144.5373 2261.9384
868.0146 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
74813423.4364 76525413.2248 484382.5296 74813423.4364 76525413.2248
BRACKET: 4.37694e-07 1.72089e+07 -6.58294e+13 -4.9125e+13 -2.50979e+13
PRESSURE: 8 4.54381e+07 1.34509e+07 -2.37312e+06 1.34509e+07 3.98736e+07 -66820
2e+06 -2.37312e+06 -6.68202e+06 1.24966e+08
GPRESSURE: 8 5.2016e+07 9.38889e+06 -2.23725e+06 1.42747e+07 3.81875e+07 -66933
8e+06 -2.35882e+06 -6.66386e+06 1.24295e+08
ENERGY: 8 899933.5558 319046.6462 17564.4939 3072.5193
-4590.6769 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
70092516.0773 71499475.9906 484382.5296 70092516.0773 71499475.9906
BRACKET: 2.57354e-07 9.50122e+06 -6.58294e+13 -4.9125e+13 -3.94021e+13
PRESSURE: 9 6.18171e+07 1.87288e+07 -1.4094e+06 1.87288e+07 4.02112e+07 -3.9894e
+06 -1.4094e+06 -3.9894e+06 1.09049e+08
GPRESSURE: 9 6.9428e+07 1.37754e+07 -1.29134e+06 1.9532e+07 3.81408e+07 -3.99462
e+06 -1.4007e+06 -3.97542e+06 1.08322e+08
ENERGY: 9 783101.9477 275521.2818 16643.2324 2535.6164
-1176.8645 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
70359051.5532 71963718.6190 484382.5296 70359051.5532 71963718.6190
BRACKET: 1.67184e-07 1.84798e+06 -5.3612e+13 -4.9125e+13 -3.94021e+13
PRESSURE: 10 5.07441e+07 1.53998e+07 -1.91202e+06 1.53998e+07 3.99625e+07 -5.419
8e+06 -1.91202e+06 -5.4198e+06 1.16685e+08
GPRESSURE: 10 5.77183e+07 1.10109e+07 -1.77855e+06 1.61989e+07 3.81517e+07 -5.42
881e+06 -1.89738e+06 -5.40123e+06 1.15994e+08
ETITLE: TS BOND ANGLE DIHED IMPRP
ELECT VDW BOUNDARY MISC KINETIC
TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG
PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 10 850776.0296 300710.5748 17183.0062 2846.7673
-3239.0831 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
69130698.7371 70621219.7295 484382.5296 69130698.7371 70621219.7295
BRACKET: 1.11456e-07 1.76147e+06 -4.9125e+13 -4.6858e+13 -3.94021e+13
PRESSURE: 11 4.85234e+07 1.46274e+07 -2.07603e+06 1.46274e+07 3.99233e+07 -5.874
38e+06 -2.07603e+06 -5.87438e+06 1.19552e+08
GPRESSURE: 11 5.53401e+07 1.03692e+07 -1.94165e+06 1.54334e+07 3.81651e+07 -5.88
426e+06 -2.06151e+06 -5.85601e+06 1.18868e+08
ENERGY: 11 869384.1422 307649.0357 17327.7219 2932.2554
-3763.9280 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
69332925.2611 70791026.1417 484382.5296 69332925.2611 70791026.1417
BRACKET: 6.88837e-08 385056 -4.9125e+13 -4.6858e+13 -4.54554e+13
PRESSURE: 12 5.2253e+07 1.58979e+07 -1.81745e+06 1.58979e+07 3.99912e+07 -51548
7e+06 -1.81745e+06 -5.15487e+06 1.15091e+08
GPRESSURE: 12 5.93281e+07 1.14237e+07 -1.68513e+06 1.66944e+07 3.81445e+07 -5.16
333e+06 -1.80312e+06 -5.13653e+06 1.14394e+08
ENERGY: 12 839379.8202 296463.4542 17093.7268 2794.3943
-2909.1203 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
69111788.7794 70622307.9605 484382.5296 69111788.7794 70622307.9605
BRACKET: 4.25725e-08 226544 -4.9125e+13 -4.76281e+13 -4.6858e+13
PRESSURE: 13 5.32421e+07 1.62147e+07 -1.76148e+06 1.62147e+07 4.00109e+07 -4.997
09e+06 -1.76148e+06 -4.99709e+06 1.14173e+08
GPRESSURE: 13 6.03806e+07 1.16855e+07 -1.63068e+06 1.70102e+07 3.81407e+07 -5.00
517e+06 -1.74793e+06 -4.97943e+06 1.13472e+08
ENERGY: 13 832376.4282 293854.3810 17038.5783 2762.2033
-2703.0290 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
69141869.4922 70664413.7521 484382.5296 69141869.4922 70664413.7521
BRACKET: 2.63112e-08 52784 -4.81602e+13 -4.76281e+13 -4.6858e+13
RESTARTING CONJUGATE GRADIENT ALGORITHM
INITIAL STEP: 1e-06
GRADIENT TOLERANCE: 1.44536e+10
PRESSURE: 14 1.91789e+12 -4.7949e+11 1.14179e+06 -4.7949e+11 1.20212e+11 -48943
e+07 1.14179e+06 -4.8943e+07 3.02756e+09
GPRESSURE: 14 1.91789e+12 -4.79494e+11 1.19741e+06 -4.79491e+11 1.20212e+11 -4.8
9315e+07 1.18023e+06 -4.89401e+07 3.02775e+09
ENERGY: 14 954858.3272 325655.5154 18192.7887 2768.5333
-4278.8240 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
PRESSURE: 15 7.66796e+12 -1.91708e+12 1.22647e+06 -1.91708e+12 4.80614e+11 -1.95
206e+08 1.22647e+06 -1.95206e+08 1.20767e+10
GPRESSURE: 15 7.66796e+12 -1.91708e+12 1.26337e+06 -1.91708e+12 4.80614e+11 -1.9
5189e+08 1.23239e+06 -1.95206e+08 1.20769e+10
ENERGY: 15 1166621.5717 403344.1880 18137.1517 2788.2576
-8677.8458 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
PRESSURE: 16 3.06154e+13 -7.65473e+12 -4.6409e+08 -7.65473e+12 1.92468e+12 6.945
43e+08 -4.6409e+08 6.94543e+08 5.01571e+10
GPRESSURE: 16 3.06154e+13 -7.65473e+12 -4.64131e+08 -7.65473e+12 1.92469e+12 6.9
452e+08 -4.64078e+08 6.94551e+08 5.01572e+10
ENERGY: 16 1928395.6802 678546.1102 17964.3077 2850.2474
-18697.3761 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
PRESSURE: 17 1.21676e+14 -2.97875e+13 2.96266e+11 -2.97875e+13 1.37528e+13 1.299
45e+12 2.96266e+11 1.29945e+12 1.74547e+12
GPRESSURE: 17 1.21676e+14 -2.97875e+13 2.96266e+11 -2.97875e+13 1.37528e+13 1.29
944e+12 2.96266e+11 1.29944e+12 1.74546e+12
ENERGY: 17 5607096.9130 1465764.2578 17716.4137 3021.3920
-41361.1281 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
PRESSURE: 18 5.35732e+14 -1.31262e+14 3.14146e+12 -1.31262e+14 3.54146e+13 4.749
54e+11 3.14146e+12 4.74954e+11 1.38474e+12
GPRESSURE: 18 5.35732e+14 -1.31262e+14 3.14146e+12 -1.31262e+14 3.54147e+13 4.74
954e+11 3.14146e+12 4.74954e+11 1.38475e+12
ENERGY: 18 26040680.5729 3745435.2367 18650.2831 3396.4594
44795.1711 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
PRESSURE: 19 1.70531e+15 -4.74781e+14 -2.52095e+12 -4.74781e+14 2.38536e+14 -6.2
6294e+11 -2.52095e+12 -6.26294e+11 2.63924e+15
GPRESSURE: 19 1.70531e+15 -4.74781e+14 -2.52095e+12 -4.74781e+14 2.38536e+14 -6.
26294e+11 -2.52095e+12 -6.26293e+11 2.63924e+15
ENERGY: 19 99999999.9999 13416577.8119 19304.8079 4134.0340
515477.8874 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Stray PME grid charges ignored!
PRESSURE: 20 3.79754e+15 -9.19806e+14 1.39401e+13 -9.19806e+14 2.45949e+14 -1.78
125e+13 1.39401e+13 -1.78125e+13 6.11147e+13
GPRESSURE: 20 3.79754e+15 -9.19806e+14 1.39401e+13 -9.19806e+14 2.45949e+14 -1.7
8125e+13 1.39401e+13 -1.78125e+13 6.11148e+13
ETITLE: TS BOND ANGLE DIHED IMPRP
ELECT VDW BOUNDARY MISC KINETIC
TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG
PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 20 99999999.9999 46535893.2363 19773.8037 4611.4006
976035.4859 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 21 1.59155e+14 6.02538e+13 -1.09646e+14 6.02538e+13 8.03902e+13 -9.869
7e+13 -1.09646e+14 -9.8697e+13 1.92444e+14
GPRESSURE: 21 1.59155e+14 6.02538e+13 -1.09646e+14 6.02538e+13 8.03902e+13 -9.86
97e+13 -1.09646e+14 -9.8697e+13 1.92445e+14
ENERGY: 21 99999999.9999 99999999.9999 28458.8145 1665.2832
1514028.2364 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 26 27 28 29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 22 1.1276e+13 -4.82479e+12 5.35602e+11 -4.82479e+12 3.59745e+13 -3.335
49e+12 5.35602e+11 -3.33549e+12 1.55709e+14
GPRESSURE: 22 1.12761e+13 -4.82468e+12 5.35601e+11 -4.8249e+12 3.59744e+13 -3.33
549e+12 5.356e+11 -3.33549e+12 1.55709e+14
ENERGY: 22 99999999.9999 99999999.9999 33218.2227 5784.9845
1310637.4891 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 23 3.50775e+13 -1.51866e+13 -2.84704e+10 -1.51866e+13 8.30779e+13 -1.0
758e+13 -2.84704e+10 -1.0758e+13 2.52206e+14
GPRESSURE: 23 3.50775e+13 -1.51863e+13 -2.84582e+10 -1.51866e+13 8.3078e+13 -1.0
758e+13 -2.84712e+10 -1.0758e+13 2.52206e+14
ENERGY: 23 99999999.9999 99999999.9999 38751.2668 123568.9549
330479.4527 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 24 3.64334e+14 -5.22421e+13 -1.15666e+14 -5.22421e+13 4.07565e+14 4.79
561e+13 -1.15666e+14 4.79561e+13 3.37018e+14
GPRESSURE: 24 3.64334e+14 -5.2242e+13 -1.15666e+14 -5.22424e+13 4.07565e+14 4.79
561e+13 -1.15666e+14 4.79561e+13 3.37017e+14
ENERGY: 24 99999999.9999 99999999.9999 39466.5259 124699.2208
119942.2533 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 25 1.30449e+15 -7.42077e+14 -1.21761e+14 -7.42077e+14 1.27608e+15 3.89
928e+13 -1.21761e+14 3.89928e+13 2.45052e+15
GPRESSURE: 25 1.30449e+15 -7.42077e+14 -1.21761e+14 -7.42077e+14 1.27608e+15 3.8
9928e+13 -1.21761e+14 3.89928e+13 2.45052e+15
ENERGY: 25 99999999.9999 99999999.9999 36875.6186 16898.7963
474851.4296 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 0.001536 1.08069e+15 2.54499e+13 -3.69062e+13 1.37178e+13
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 26 1.36902e+15 8.72281e+14 1.1646e+14 8.72281e+14 1.26958e+15 4.26707e
+13 1.1646e+14 4.26707e+13 7.69397e+16
GPRESSURE: 26 1.36902e+15 8.72281e+14 1.1646e+14 8.72281e+14 1.26958e+15 4.26707
e+13 1.1646e+14 4.26707e+13 7.69397e+16
ENERGY: 26 99999999.9999 99999999.9999 37767.8445 19680.7842
326690.1263 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 0.000903133 2.06069e+17 2.54499e+13 -3.69062e+13 -4.77625e+12
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 27 3.95965e+14 3.59681e+13 -8.42565e+12 3.59681e+13 2.16953e+14 -4.053
93e+13 -8.42565e+12 -4.05393e+13 3.60871e+14
GPRESSURE: 27 3.95965e+14 3.59679e+13 -8.42567e+12 3.59681e+13 2.16953e+14 -4.05
393e+13 -8.42566e+12 -4.05393e+13 3.60871e+14
ENERGY: 27 99999999.9999 99999999.9999 37132.4955 254207.6806
17712.9658 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 0.0005867 2.06069e+17 -1.19292e+13 -3.69062e+13 -4.77625e+12
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 28 2.0165e+14 -4.19546e+13 3.95757e+12 -4.19546e+13 2.38502e+14 -2.097
83e+13 3.95757e+12 -2.09783e+13 1.05611e+14
GPRESSURE: 28 2.0165e+14 -4.19543e+13 3.95757e+12 -4.19545e+13 2.38503e+14 -2.09
783e+13 3.95758e+12 -2.09783e+13 1.0561e+14
ENERGY: 28 99999999.9999 99999999.9999 39629.2256 42571.9667
368793.9519 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 0.000391133 2.07893e+17 -3.69062e+13 -1.98431e+13 -4.77625e+12
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 29 1.75251e+15 -1.33378e+13 2.99642e+13 -1.33378e+13 2.95305e+14 -1.12
278e+13 2.99642e+13 -1.12278e+13 3.13866e+14
GPRESSURE: 29 1.75251e+15 -1.33371e+13 2.99642e+13 -1.33377e+13 2.95305e+14 -1.1
2279e+13 2.99642e+13 -1.12278e+13 3.13865e+14
ENERGY: 29 99999999.9999 99999999.9999 38905.3278 27292.0437
281162.2587 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 0.000241734 1.82431e+15 -3.69062e+13 -1.98431e+13 2.27976e+13
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 30 3.17085e+14 -9.27794e+13 3.57681e+13 -9.27794e+13 5.55656e+14 -3.08
607e+13 3.57681e+13 -3.08607e+13 1.55784e+14
GPRESSURE: 30 3.17085e+14 -9.27792e+13 3.57681e+13 -9.27794e+13 5.55656e+14 -3.0
8607e+13 3.57681e+13 -3.08607e+13 1.55785e+14
ETITLE: TS BOND ANGLE DIHED IMPRP
ELECT VDW BOUNDARY MISC KINETIC
TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG
PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 30 99999999.9999 99999999.9999 36905.7464 62943.9040
801889.1261 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 0.0001494 9.97031e+14 2.9245e+12 -1.98431e+13 2.27976e+13
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 31 3.0297e+14 -6.54763e+13 1.28396e+12 -6.54763e+13 3.55281e+14 -1.441
65e+13 1.28396e+12 -1.44165e+13 3.56475e+14
GPRESSURE: 31 3.0297e+14 -6.54762e+13 1.28397e+12 -6.54763e+13 3.55282e+14 -1.44
166e+13 1.28397e+12 -1.44165e+13 3.56474e+14
ENERGY: 31 99999999.9999 99999999.9999 37375.4689 35349.9710
-101394.7832 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 9.2334e-05 9.65014e+14 2.9245e+12 -1.98431e+13 -1.01271e+13
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 32 6.26085e+14 -7.64857e+14 1.66971e+13 -7.64857e+14 2.82426e+15 -1.65
154e+13 1.66971e+13 -1.65154e+13 2.09856e+14
GPRESSURE: 32 6.26085e+14 -7.64857e+14 1.66971e+13 -7.64857e+14 2.82426e+15 -1.6
5154e+13 1.66971e+13 -1.65154e+13 2.09856e+14
ENERGY: 32 99999999.9999 99999999.9999 36391.3968 48979.0985
715320.1567 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 5.70656e-05 2.03006e+15 7.17836e+12 -1.98431e+13 -1.01271e+13
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 33 2.3769e+14 -6.3802e+13 -4.73909e+13 -6.3802e+13 2.53811e+14 -40730
6e+13 -4.73909e+13 -4.07306e+13 4.6314e+16
GPRESSURE: 33 2.3769e+14 -6.38017e+13 -4.73909e+13 -6.38019e+13 2.53811e+14 -4.0
7306e+13 -4.73909e+13 -4.07305e+13 4.6314e+16
ENERGY: 33 99999999.9999 99999999.9999 36036.8398 40831.5776
225338.2966 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 3.52685e-05 4.33417e+17 7.17836e+12 -1.98431e+13 3.72476e+13
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 34 3.13597e+14 -2.81549e+14 5.62195e+12 -2.81549e+14 7.12784e+14 -1.32
007e+13 5.62195e+12 -1.32007e+13 1.41472e+14
GPRESSURE: 34 3.13596e+14 -2.81549e+14 5.62194e+12 -2.81549e+14 7.12784e+14 -1.3
2007e+13 5.62197e+12 -1.32006e+13 1.41471e+14
ENERGY: 34 99999999.9999 99999999.9999 36555.0757 44845.5151
479410.4695 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 2.17971e-05 4.33417e+17 -8.23062e+12 -1.98431e+13 3.72476e+13
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 35 2.14205e+14 -3.18369e+13 -2.27661e+13 -3.18369e+13 2.45171e+14 -3.8
6548e+13 -2.27661e+13 -3.86548e+13 1.53155e+14
GPRESSURE: 35 2.14205e+14 -3.18365e+13 -2.27661e+13 -3.18368e+13 2.45172e+14 -3.
86548e+13 -2.27661e+13 -3.86547e+13 1.53154e+14
ENERGY: 35 99999999.9999 99999999.9999 36441.9651 41265.1946
333344.1659 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 1.34714e-05 4.51428e+14 -8.23062e+12 -1.98431e+13 1.40453e+12
RESTARTING CONJUGATE GRADIENT ALGORITHM
INITIAL STEP: 4e-06
GRADIENT TOLERANCE: 1.64478e+11
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 36 3.80875e+14 1.86393e+14 -9.56803e+13 1.86393e+14 4.81746e+14 -3.955
5e+13 -9.56803e+13 -3.9555e+13 2.22898e+14
GPRESSURE: 36 3.80875e+14 1.86393e+14 -9.56804e+13 1.86393e+14 4.81746e+14 -3.95
55e+13 -9.56803e+13 -3.95549e+13 2.22897e+14
ENERGY: 36 99999999.9999 99999999.9999 39934.7663 102412.9168
218795.6637 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 37 1.37916e+15 -8.04447e+13 4.5653e+13 -8.04447e+13 1.6744e+15 -19752
3e+13 4.5653e+13 -1.97523e+13 1.36757e+15
GPRESSURE: 37 1.37916e+15 -8.04445e+13 4.5653e+13 -8.04445e+13 1.6744e+15 -1.975
23e+13 4.5653e+13 -1.97523e+13 1.36757e+15
ENERGY: 37 99999999.9999 99999999.9999 36701.6680 324657.7328
156028.3615 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 38 1.14939e+15 -3.46195e+14 -3.74669e+13 -3.46195e+14 7.54665e+14 4.69
057e+12 -3.74669e+13 4.69057e+12 1.29747e+15
GPRESSURE: 38 1.14939e+15 -3.46195e+14 -3.74669e+13 -3.46194e+14 7.54666e+14 4.6
9055e+12 -3.74669e+13 4.6906e+12 1.29747e+15
ENERGY: 38 99999999.9999 99999999.9999 35637.4635 353172.1391
51486.4775 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 39 3.47518e+15 -1.72624e+15 -6.661e+13 -1.72624e+15 8.45369e+15 -1.606
16e+14 -6.661e+13 -1.60616e+14 3.36252e+15
GPRESSURE: 39 3.47518e+15 -1.72624e+15 -6.661e+13 -1.72624e+15 8.45369e+15 -1.60
616e+14 -6.661e+13 -1.60616e+14 3.36252e+15
ENERGY: 39 99999999.9999 99999999.9999 36265.7682 300689.7043
8214.3715 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 2.4e-05 1.43978e+16 6.84113e+13 -1.71839e+13 6.40595e+13
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 40 4.49853e+14 -1.12131e+14 -5.08022e+13 -1.12131e+14 4.91426e+14 -5.1
1185e+13 -5.08022e+13 -5.11185e+13 1.77094e+15
GPRESSURE: 40 4.49853e+14 -1.12131e+14 -5.08022e+13 -1.12131e+14 4.91427e+14 -5.
11185e+13 -5.08022e+13 -5.11185e+13 1.77094e+15
ETITLE: TS BOND ANGLE DIHED IMPRP
ELECT VDW BOUNDARY MISC KINETIC
TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG
PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 40 99999999.9999 99999999.9999 35685.7513 323456.1584
33682.2766 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 1.41115e-05 4.18241e+15 6.84113e+13 -1.71839e+13 6.07353e+13
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 41 1.8011e+14 6.35393e+13 -2.99727e+13 6.35393e+13 1.07796e+15 -23694
4e+13 -2.99727e+13 -2.36944e+13 3.74625e+14
GPRESSURE: 41 1.8011e+14 6.35395e+13 -2.99727e+13 6.35397e+13 1.07796e+15 -2.369
44e+13 -2.99727e+13 -2.36943e+13 3.74625e+14
ENERGY: 41 99999999.9999 99999999.9999 35295.8469 379275.3579
47983.2147 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 8e-06 4.20164e+15 6.84113e+13 3.58926e+13 -1.71839e+13
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 42 5.73736e+14 1.94791e+14 -8.68714e+12 1.94791e+14 5.13323e+14 -5.193
91e+13 -8.68714e+12 -5.19391e+13 4.0822e+14
GPRESSURE: 42 5.73735e+14 1.94791e+14 -8.68714e+12 1.94792e+14 5.13323e+14 -5.19
392e+13 -8.68713e+12 -5.19391e+13 4.0822e+14
ENERGY: 42 99999999.9999 99999999.9999 35589.3560 387376.9134
93979.7810 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 4.94427e-06 6.15666e+15 6.84113e+13 -7.16595e+13 3.58926e+13
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 43 5.09999e+14 2.69612e+14 -9.15867e+13 2.69612e+14 6.1233e+14 -16779
e+14 -9.15867e+13 -1.6779e+14 4.46807e+14
GPRESSURE: 43 5.09999e+14 2.69612e+14 -9.15867e+13 2.69612e+14 6.12331e+14 -1.67
79e+14 -9.15867e+13 -1.6779e+14 4.46807e+14
ENERGY: 43 99999999.9999 99999999.9999 35831.9197 368686.5319
126953.2261 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 3.05573e-06 1.95502e+15 4.46018e+12 -7.16595e+13 3.58926e+13
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 44 7.15525e+14 -3.14803e+14 -5.84003e+12 -3.14803e+14 8.30484e+14 -3.3
6836e+13 -5.84003e+12 -3.36836e+13 4.21803e+14
GPRESSURE: 44 7.15525e+14 -3.14802e+14 -5.84003e+12 -3.14802e+14 8.30484e+14 -3.
36836e+13 -5.84002e+12 -3.36836e+13 4.21802e+14
ENERGY: 44 99999999.9999 99999999.9999 35251.2491 392905.9978
73332.4938 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 1.88854e-06 1.57588e+15 4.46018e+12 -7.16595e+13 -1.24298e+13
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 45 9.43381e+14 1.20651e+14 -3.00218e+13 1.20651e+14 4.39477e+14 -4.419
98e+13 -3.00218e+13 -4.41998e+13 3.5983e+14
GPRESSURE: 45 9.43381e+14 1.20651e+14 -3.00218e+13 1.20651e+14 4.39478e+14 -4.41
998e+13 -3.00217e+13 -4.41997e+13 3.5983e+14
ENERGY: 45 99999999.9999 99999999.9999 35670.8689 380786.3714
105794.4921 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 1.16718e-06 7.20225e+14 -4.66931e+13 -7.16595e+13 -1.24298e+13
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 46 7.19537e+14 -5.57069e+13 -1.05005e+13 -5.57069e+13 5.30071e+14 -4.7
0386e+13 -1.05005e+13 -4.70386e+13 5.4577e+14
GPRESSURE: 46 7.19537e+14 -5.57067e+13 -1.05006e+13 -5.57066e+13 5.30072e+14 -4.
70386e+13 -1.05005e+13 -4.70386e+13 5.45769e+14
ENERGY: 46 99999999.9999 99999999.9999 35569.3919 391165.2163
86003.0253 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 7.2136e-07 1.07186e+15 -4.66931e+13 -7.16595e+13 -3.23577e+13
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 47 4.62072e+14 1.21773e+14 -1.30734e+13 1.21773e+14 4.66566e+14 -4.553
47e+13 -1.30734e+13 -4.55347e+13 3.33617e+14
GPRESSURE: 47 4.62072e+14 1.21773e+14 -1.30734e+13 1.21773e+14 4.66566e+14 -4.55
347e+13 -1.30734e+13 -4.55346e+13 3.33617e+14
ENERGY: 47 99999999.9999 99999999.9999 35616.4538 384930.3645
98563.9757 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 4.45825e-07 6.94587e+14 -4.66931e+13 -7.32886e+13 -7.16595e+13
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 48 5.81635e+14 7.42609e+13 -1.41418e+13 7.42609e+13 4.44045e+14 -4.451
98e+13 -1.41418e+13 -4.45198e+13 3.38195e+14
GPRESSURE: 48 5.81635e+14 7.42611e+13 -1.41418e+13 7.42613e+13 4.44045e+14 -4.45
199e+13 -1.41418e+13 -4.45198e+13 3.38194e+14
ENERGY: 48 99999999.9999 99999999.9999 35637.8472 383375.4389
101339.9670 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 2.75535e-07 3.17858e+14 -6.47572e+13 -7.32886e+13 -7.16595e+13
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 49 4.84204e+14 1.69252e+14 -1.03616e+13 1.69252e+14 4.98125e+14 -4.811
96e+13 -1.03616e+13 -4.81196e+13 3.51635e+14
GPRESSURE: 49 4.84204e+14 1.69252e+14 -1.03616e+13 1.69252e+14 4.98126e+14 -4.81
196e+13 -1.03616e+13 -4.81195e+13 3.51635e+14
ENERGY: 49 99999999.9999 99999999.9999 35606.3224 385874.7815
96845.6413 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
Choosing router 4, 0.000368478, 0.000273609, 0.000533746, 0.000209744; 0.0002097
44 : 6,4096,5
Choosing router 4, 0.000359742, 0.000266834, 0.000520642, 0.000205376; 0.0002053
76 : 6,3984,5
BRACKET: 1.7029e-07 1.35908e+14 -6.47572e+13 -7.32886e+13 -7.58581e+13
NEW SEARCH DIRECTION
INITIAL STEP: 8e-06
GRADIENT TOLERANCE: 1.82323e+11
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 50 4.57897e+14 1.12144e+14 -3.45664e+13 1.12144e+14 1.93671e+14 31160
1e+13 -3.45664e+13 3.11601e+13 3.65055e+14
GPRESSURE: 50 4.57897e+14 1.12144e+14 -3.45664e+13 1.12144e+14 1.93672e+14 3.116
01e+13 -3.45664e+13 3.11601e+13 3.65054e+14
Info: Initial time: 6 CPUs 2.20056 s/step 12.7347 days/ns 132910 kB memory
ETITLE: TS BOND ANGLE DIHED IMPRP
ELECT VDW BOUNDARY MISC KINETIC
TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG
PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 50 99999999.9999 99999999.9999 35531.6337 347721.2076
32999.1553 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 51 1.86099e+15 -3.23027e+14 -6.26026e+13 -3.23027e+14 1.8085e+15 4.311
82e+14 -6.26026e+13 4.31182e+14 1.69141e+15
GPRESSURE: 51 1.86099e+15 -3.23027e+14 -6.26026e+13 -3.23027e+14 1.8085e+15 4.31
182e+14 -6.26025e+13 4.31182e+14 1.69141e+15
ENERGY: 51 99999999.9999 99999999.9999 35495.7363 297339.7552
27988.3559 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 7.73695e-06 1.7491e+16 -1.82323e+15 1.98488e+14 7.9439e+12
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 52 4.08395e+14 2.65802e+14 3.0255e+12 2.65802e+14 1.10107e+15 -1.90058
e+14 3.0255e+12 -1.90058e+14 6.60087e+14
GPRESSURE: 52 4.08395e+14 2.65802e+14 3.02549e+12 2.65802e+14 1.10107e+15 -1.900
58e+14 3.02545e+12 -1.90058e+14 6.60086e+14
ENERGY: 52 99999999.9999 99999999.9999 35464.6796 323947.5699
16538.3179 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 5.3461e-06 1.7491e+16 -1.82323e+15 1.98488e+14 1.27118e+14
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 53 1.31561e+14 -9.05926e+13 1.95858e+13 -9.05926e+13 2.8413e+14 -6.062
98e+13 1.95858e+13 -6.06298e+13 6.46989e+13
GPRESSURE: 53 1.31561e+14 -9.05926e+13 1.95858e+13 -9.05922e+13 2.8413e+14 -6.06
298e+13 1.95857e+13 -6.06298e+13 6.46983e+13
ENERGY: 53 99999999.9999 99999999.9999 35326.7820 365968.4672
58074.0700 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 3.86848e-06 1.80914e+16 -1.82323e+15 3.05351e+14 1.98488e+14
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 54 4.69984e+10 -1.06565e+10 -2.64225e+09 -1.06565e+10 4.11412e+10 4.47
729e+08 -2.64225e+09 4.47729e+08 1.75155e+11
GPRESSURE: 54 4.69283e+10 -1.06552e+10 -2.64e+09 -1.03734e+10 4.17049e+10 43066
8e+08 -2.61012e+09 4.86323e+08 1.74671e+11
ENERGY: 54 99999999.9999 99999999.9999 35182.6639 372316.3619
78136.8571 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 2.39085e-06 1.96561e+16 -1.82323e+15 1.99889e+14 3.05351e+14
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
Warning: Bad global bond count!
Warning: Bad global angle count!
Warning: Bad global dihedral count!
Warning: Bad global improper count!
Warning: Stray PME grid charges ignored!
PRESSURE: 55 4.38861e+11 -2.18224e+10 2.86291e+09 -2.18224e+10 1.91847e+11 7.737
43e+09 2.86291e+09 7.73743e+09 5.67842e+11
GPRESSURE: 55 4.38857e+11 -2.1685e+10 2.86216e+09 -2.15103e+10 1.92408e+11 7.725
17e+09 2.87609e+09 7.77308e+09 5.67223e+11
ENERGY: 55 99999999.9999 99999999.9999 35024.9528 381589.7380
86651.1941 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 484382.5296 99999999.9999 99999999.9999
BRACKET: 1.47763e-06 1.56465e+15 -3.01855e+14 1.99889e+14 3.05351e+14
ERROR: Stray PME grid charges detected: 1 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 1 sending to 3 for planes 18 19 20 21 22
23
ERROR: Stray PME grid charges detected: 1 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 5 for planes 30 31
ERROR: Stray PME grid charges detected: 2 sending to 4 for planes 24 25 26 27 28
29
ERROR: Stray PME grid charges detected: 2 sending to 3 for planes 18 19 20 21 22
23
-------------------------------------------------------------
Antes ahora y siempre COLEGIO
University of Puerto Rico at Mayaguez
http://www.uprm.edu
-------------------------------------------------------------
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:39:01 CST