标题: 求助：在跑molecular dynamics时，出现l402报错，不知道是什么原因，求指导 [打印本页] 作者Author: 哇卡卡卡卡卡 时间: 2022-10-2 20:38 标题: 求助：在跑molecular dynamics时，出现l402报错，不知道是什么原因，求指导 我现在正在显性溶剂下跑molecular dynamics，首先对初始过渡态进行采样，在运行的时候，出现了402错误，在“Gaussian 常见报错及解决方法；新手求助报错时的注意事项”中没有找到相应的l402错误，具体的错误如下：
Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346
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UFF calculation of energy and first derivatives.
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Atomic radii for non-electrostatic terms: SMD-CDS.
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Out-of-memory error in routine PCMMM2 (IEnd= 12794095258 MxCore= 2414961310)
Use %mem=12203MW to provide the minimum amount of memory required to complete this step.
Error termination via Lnk1e in /public/software/apps/g16/g16/l402.exe at Sun Oct 2 20:19:57 2022.
Job cpu time: 0 days 0 hours 0 minutes 48.7 seconds.
Elapsed time: 0 days 0 hours 0 minutes 2.9 seconds.
File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 1 Scr= 1
#############################################
exiting function firstpoint.
Sun Oct 2 20:19:59 CST 2022
Error termination in firstreturn = 1
谢谢sobereva老师，我把smd关键词删了以后，出现了这种错误 ：End of file in ZSymb.我发现下面的原子个数变少了，在progdyn程序中的gentail脚本是有空格的，不知道为什么会出现End of file in ZSymb这种错误
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1 for low level calculation on real system.
Charge = 0 Multiplicity = 1 for high level calculation on model system.
Charge = 0 Multiplicity = 1 for low level calculation on model system.
C -1.50702 0.95218 -1.78289
H -0.97308 0.94881 -2.72593
C -2.7265 0.11932 -1.51482
C -1.46514 1.95911 -0.83921
C -2.3318 1.62864 0.21883
C -2.92146 0.39078 -0.04184
H -0.78245 2.799 -0.83703
H -2.42482 2.18551 1.14292
H -3.76108 -0.00369 0.52063
C -0.38056 -0.71915 -0.39808
C -1.39516 -0.92451 0.52265
H -2.65716 -0.93096 -1.79792
H -3.57057 0.56576 -2.06117
H -2.02456 -1.80421 0.4426
H -0.26768 -1.35225 -1.27161
C 0.71101 0.19089 -0.03462
O 0.65616 0.87609 0.97473
C 1.88667 0.30892 -0.98438
H 1.65213 1.05641 -1.75051
H 2.1007 -0.6346 -1.49149
H 2.76543 0.64729 -0.43429
H -1.24065 -0.53648 1.52197
O -14.50034 0.33561 8.47698 M
H -14.53772 -0.54448 8.94045 M
H -14.8092 0.13407 7.55498 M
O -12.07644 -0.49087 10.52527 M
H -12.32984 0.46766 10.58143 M
H -11.46635 -0.62067 11.30367 M
O -3.51947 1.09158 12.91469 M
H -2.79922 0.93575 12.20569 M
H -4.17838 1.66666 12.44274 M
O -1.02359 0.75553 5.97537 M
H -1.7986 0.14057 5.94709 M
H -1.41609 1.65404 5.82546 M
O 0.12286 1.89463 12.43575 M
H -0.15373 1.02356 12.81906 M
H -0.22305 1.87875 11.50712 M
O -10.22646 -0.6187 13.91887 M
H -10.51138 -1.41184 14.48021 M
H -10.2419 0.13931 14.56797 M
O -2.19303 6.70008 11.81055 M
H -2.30549 5.90586 11.22774 M
H -1.40573 6.47918 12.37396 M
O -10.29584 1.36345 8.68584 M
H -11.18473 1.75516 8.45354 M
H -9.93612 1.9696 9.39637 M
O -3.81143 2.12843 7.42906 M
H -4.19087 1.93368 6.52782 M
H -3.21021 2.9034 7.28355 M
O -2.42394 3.94312 13.82895 M
H -3.34106 4.17318 13.48559 M
H -1.87116 3.81069 12.99784 M
O -6.51017 2.42609 10.64369 M
H -7.18152 1.85579 10.18998 M
H -5.89081 2.70218 9.91107 M
O -13.24558 -3.60839 10.4727 M
H -12.52944 -3.37188 9.81915 M
H -12.8569 -4.34683 11.02826 M
O -6.47256 -0.04381 13.59651 M
H -6.4652 0.23323 12.64137 M
H -7.45251 0.37619 13.91932 M
O -5.43484 5.61868 11.34117 M
H -5.79217 5.33363 10.45731 M
H -5.19211 4.77186 11.79975 M
O -1.52635 -7.97644 12.54427 M
H -1.78179 -7.48023 11.69169 M
H -1.5452 -7.25013 13.24155 M
O -8.46762 5.08328 5.42281 M
H -8.77169 4.24232 4.86006 M
H -8.67813 5.79628 4.68356 M
O -12.83596 1.94422 13.77335 M
H -12.48893 1.22357 13.08376 M
H -11.97135 2.30438 14.12041 M
O -10.19263 -3.83429 8.1014 M
H -10.02757 -3.79427 7.09519 M
H -9.86627 -2.92836 8.44164 M
O -12.21501 -3.47894 4.90579 M
H -12.42199 -3.81096 5.82793 M
H -12.77702 -2.66211 4.81008 M
O -15.22397 1.75604 11.33669 M
H -14.27155 2.20699 11.30499 M
H -14.92143 0.79472 11.52818 M
O -8.56217 -0.59677 10.76641 M
H -9.12893 -1.02173 10.06796 M
H -8.45265 -1.31571 11.45637 M
O -7.86218 -2.95972 14.38188 M
H -7.88109 -2.58733 13.43295 M
H -6.75023 -2.96669 14.52926 M
O -6.26035 3.29384 14.35226 M
H -6.5032 2.99791 13.39093 M
H -5.50675 2.68697 14.57874 M
O -12.41016 -6.34793 7.40487 M
H -11.5749 -6.16558 6.82715 M
H -12.33402 -5.7445 8.31691 M
O -3.48 -2.79431 9.09284 M
H -4.3918 -3.01304 9.42968 M
H -3.00185 -2.40343 9.90859 M
O -3.5311 -1.09245 15.33379 M
H -4.25469 -1.72228 15.08208 M
End of file in ZSymb.
Error termination via Lnk1e in /public/software/apps/g16/g16/l101.exe at Mon Oct 3 09:24:18 2022.
Job cpu time: 0 days 0 hours 0 minutes 7.4 seconds.
Elapsed time: 0 days 0 hours 0 minutes 0.4 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 145 Scr= 1
#############################################
exiting function secondpoint.
Mon Oct 3 09:24:18 CST 2022
Error termination in secondreturn = 2作者Author: sobereva 时间: 2022-10-4 09:27