From: Sadegh Faramarzi Ganjabad (safaramarziganjabad_at_mix.wvu.edu)
Date: Tue Jun 06 2017 - 14:07:24 CDT
Hi
I think I found out why I got that error. I switched off the extrabond
section on my input file and it ran for 20,000 timesteps of minimization
and 300 timesteps of TI. Here is what my extrabond file looks like
bond 1335 1343 20 2
bond 1336 1344 20 2
bond 1337 1345 20 2
bond 1338 1346 20 2
bond 1339 1347 20 2
bond 1340 1348 20 2
bond 1341 1349 20 2
bond 1342 1350 20 2
Nevertheless, it crashes after 300 timesteps of TI, saying
FATAL ERROR: Low global exclusion count! (125907 vs 125908) System
unstable or pairlistdist or cutoff too small.
I'm attaching my fepout file here
#TITITLE: TS BOND1 AVGBOND1 ELECT1 AVGELECT1
VDW1 AVGVDW1 BOND2 AVGBOND2
ELECT2 AVGELECT2 VDW2 AVGVDW2
#NEW TI WINDOW: LAMBDA 1
#PARTITION 1 SCALING: BOND 1 VDW 1 ELEC 1
#PARTITION 2 SCALING: BOND 0 VDW 0 ELEC 0
#CONSTANT TEMPERATURE: 310 K
TI: 0 5.4266 5.4266 -32.0287 -32.0287
-7.4365 -7.4365 838.2392 838.2392
24.4931 24.4931 -2.2444 -2.2444
TI: 10 9.4902 9.1208 -30.3392 -30.4928
-7.1534 -7.1791 720.9328 731.5970
26.5922 26.4014 5.5838 4.8722
TI: 20 9.2135 9.1649 -34.3376 -32.3236
-6.6342 -6.9196 689.1192 711.3694
28.0639 27.1931 48.2348 25.5211
TI: 30 9.2296 9.1858 -33.9666 -32.8536
-6.0717 -6.6461 822.8280 747.3238
30.4604 28.2470 110.8883 53.0589
TI: 40 8.9620 9.1312 -33.7927 -33.0827
-7.1427 -6.7672 1073.9485 826.9884
31.1711 28.9602 268.1220 105.5133
TI: 50 10.0888 9.3190 -33.8255 -33.2283
-7.3708 -6.8855 1455.5353 950.2329
33.0887 29.7697 632.9481 208.9319
TI: 60 10.2207 9.4668 -32.4992 -33.1088
-6.7546 -6.8641 1926.0148 1110.1971
34.9729 30.6227 1273.4830 383.4485
TI: 70 9.4212 9.4604 -32.7881 -33.0636
-6.6725 -6.8371 2468.5549 1301.5151
39.7281 31.9052 4449.1143 956.0775
TI: 80 9.1000 9.4159 -35.1831 -33.3253
-5.5030 -6.6724 3096.4072 1523.1067
42.9225 33.2653 8749.9387 1918.2826
TI: 90 9.0876 9.3798 -32.6421 -33.2502
-5.8172 -6.5784 3571.5980 1748.2157
44.7250 34.5246 15911.1798 3455.9636
#100 STEPS OF EQUILIBRATION AT LAMBDA 1 COMPLETED
#STARTING COLLECTION OF ENSEMBLE AVERAGE
TI: 100 10.4674 10.7998 -28.4635 -31.2208
-7.7570 -8.4802 3804.1601 3960.7350
43.9892 41.8084 32479.6004 39199.7472
TI: 110 8.9990 9.1627 -29.4591 -29.6192
-8.8559 -8.8218 4227.6648 4203.3985
41.5191 41.5454 39460.3190 39436.6306
TI: 120 8.4402 8.8187 -29.8000 -29.7053
-8.3311 -8.5881 4717.0202 4447.9802
37.8838 39.8018 50949.4188 44918.9107
TI: 130 9.6258 9.0790 -27.9424 -29.1366
-8.4144 -8.5321 5210.3483 4693.9054
31.9493 37.2687 85512.1947 58013.5184
TI: 140 8.7288 8.9936 -26.6295 -28.5252
-7.0325 -8.1663 5697.4259 4938.6665
28.7124 35.1818 207326.5568 94431.3327
TI: 150 8.0216 8.8030 -26.9824 -28.2227
-6.8795 -7.9140 6464.3098 5237.8123
18.7316 31.9563 362184.0291 146931.8614
TI: 160 9.5919 8.9323 -26.6451 -27.9640
-6.9300 -7.7527 7472.5756 5604.1669
17.5566 29.5957 137167.0002 145331.0645
TI: 170 11.1548 9.2454 -30.1584 -28.2731
-5.7814 -7.4750 8661.7384 6034.8108
9.7761 26.8042 324083.5503 170507.4709
TI: 180 10.7571 9.4320 -33.0148 -28.8585
-4.3519 -7.0895 9981.1303 6522.0107
8.3359 24.5241 66082.1432 157615.4552
TI: 190 10.4497 9.5438 -34.7569 -29.5067
-4.9126 -6.8502 11376.9723 7055.5230
4.1285 22.2829 72704.7677 148284.6104
TI: 200 10.7570 9.6639 -33.5279 -29.9048
-5.6315 -6.7296 12983.1067 7642.4125
2.8261 20.3565 34041.3308 136973.3946
TI: 210 9.8935 9.6846 -32.0957 -30.1022
-7.7599 -6.8224 14600.8700 8269.3005
0.1790 18.5387 34032.6658 127699.4551
TI: 220 10.1016 9.7191 -31.8045 -30.2429
-8.0930 -6.9274 16358.0060 8937.7886
-3.0072 16.7580 36426.3555 120156.2237
TI: 230 10.1557 9.7524 -29.7820 -30.2077
-6.8574 -6.9221 18492.5528 9667.1599
1.2134 15.5714 19733.0739 112490.3344
TI: 240 11.1455 9.8512 -33.0437 -30.4088
-6.7761 -6.9117 21024.0710 10472.6146
-1.9368 14.3297 4768.4136 104850.4819
TI: 250 10.4053 9.8879 -34.7809 -30.6984
-5.9977 -6.8512 23590.2294 11341.3308
-2.1791 13.2364 6479.1819 98335.8262
TI: 260 9.9002 9.8887 -32.1715 -30.7899
-4.0800 -6.6791 26381.8116 12275.5222
-2.7171 12.2455 13041.5195 93038.0432
TI: 270 11.5726 9.9871 -33.1945 -30.9305
-6.1592 -6.6487 29414.1810 13277.7829
-7.3562 11.0992 28326.1753 89253.7234
TI: 280 10.9960 10.0429 -33.2337 -31.0577
-7.3713 -6.6886 32803.0420 14356.5265
-6.9732 10.1007 51285.5206 87156.0327
TI: 290 10.9689 10.0914 -33.1199 -31.1657
-7.7039 -6.7417 36601.8790 15521.2046
-9.7874 9.0595 64192.3771 85953.7470
TI: 300 11.8744 10.1801 -31.0496 -31.1599
-7.4057 -6.7748 40658.6777 16771.8252
-8.5694 8.1824 77724.0246 85544.3081
TI: 310 11.7122 10.2527 -33.0240 -31.2483
-6.5125 -6.7623 44832.0759 18101.6949
-2.2756 7.6868 1276933.5802 142008.2547
TI: 320 10.0123 10.2418 -30.3567 -31.2079
-6.1280 -6.7336 49336.9930 19515.0568
-9.0353 6.9301 542665.6464 160137.5484
TI: 330 10.4602 10.2513 -30.2628 -31.1670
-6.9951 -6.7450 54156.9272 21014.7049
-3.2595 6.4890 2334029.4495 254245.4229
TI: 340 11.2316 10.2919 -30.2689 -31.1297
-5.5381 -6.6949 59486.7592 22611.0557
-15.7895 5.5646 450202.6733 262376.4291
TI: 350 10.9507 10.3182 -29.4647 -31.0634
-6.0273 -6.6683 65653.3109 24325.8866
-15.1112 4.7408 129171.4043 257069.4560
TI: 360 10.6065 10.3292 -33.5234 -31.1577
-6.9927 -6.6807 72638.6067 26176.9486
-12.9939 4.0613 19920.7714 247983.2995
TI: 370 11.2513 10.3633 -31.2440 -31.1609
-8.0652 -6.7318 79676.6536 28151.1075
-16.7070 3.2950 8966.2626 239163.4827
TI: 380 11.0282 10.3869 -34.6447 -31.2848
-8.7268 -6.8028 86573.8683 30230.2093
-16.5458 2.5889 3873.8973 230790.1878
(END)
Thanks,
Sadegh
On Thu, Jun 1, 2017 at 2:05 PM, Sadegh Faramarzi Ganjabad <
safaramarziganjabad_at_mix.wvu.edu> wrote:
> Brian,
>
> Yes there are 8 atoms with beta=-1 and 8 atoms with beta=1.
>
> Thanks,
> Sadegh
>
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