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pangrui1985铜虫 (小有名气)
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[求助]
molpro的ccsd并行计算出错 已有1人参与
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我用molpro2009算CCSD，并行12核，一个节点，计算HF没问题，但计算ccsd的时候一直卡在 1PROGRAM * CCSD (Unrestricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 5.00D-06 Number of core orbitals: 41 ( 41 ) Number of closed-shell orbitals: 84 ( 84 ) Number of external orbitals: 296 ( 296 ) Number of N-1 electron functions: 168 Number of N-2 electron functions: 14028 Number of singly external CSFs: 49728 Number of doubly external CSFs: 922616016 Total number of CSFs: 922665744 Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) 而且会出一堆报错信息 12: interrupt(1) Last System Error Message from Task 11:: No such file or directory 11:SigIntHandler: interrupt signal was caught: 2 11:SigIntHandler: abort signal was caught: cleaning up: 2 11: ARMCI aborting 0 (0). 11: ARMCI aborting 0 (0). system error message: Invalid argument WaitAll: Child (15701) finished, status=0x100 (exited with code 1). Last System Error Message from Task 2:: No such file or directory 等等。不知道有高手能指点一下错在哪里？ 下面是输入文件，不用吐槽3-21g，我是想测试一下行不行。而且这些设置计算单个铁原子是好的，说明并行应该是好的 ***,AA SET,nelec=250,spin=0 memory,1500,m geomtyp=xyz geometry={53 BE H 4.459280 -0.401338 2.268042 H 2.972611 -2.271587 3.640657 H 0.471015 -2.073738 2.541049 H 4.034695 0.815131 0.041889 H -4.618523 1.154450 -1.560141 H -3.057321 2.874596 -3.034744 H -0.502762 1.964019 -2.675254 H -4.034749 -0.814845 0.042069 H 3.730660 3.324691 -0.344186 H 1.540094 4.995085 -0.419898 H -0.595958 3.269335 -0.158106 H 4.618452 -1.154761 -1.559735 H 3.057157 -2.875507 -3.033488 H 0.502756 -1.964336 -2.675004 H -3.730756 -3.324609 -0.344262 H -1.540123 -4.994867 -0.420400 H 0.595876 -3.269161 -0.158115 H -4.458730 0.400222 2.269352 H -2.972173 2.270661 3.641819 H -0.470921 2.073875 2.541248 C 3.438364 -0.728235 2.129163 C 2.652940 -1.622978 2.837242 C 1.364476 -1.518223 2.296811 C 2.675170 3.107040 -0.268659 C 1.560017 3.921654 -0.304974 C 0.461212 3.051193 -0.162560 C 3.545757 -1.212666 -1.669397 C 2.731862 -2.047167 -2.418873 C 1.421963 -1.582226 -2.257369 C 2.971544 0.583222 -0.012087 C -3.545838 1.212374 -1.669857 C -2.731978 2.046642 -2.419640 C -1.422027 1.581995 -2.257675 C -2.675272 -3.106935 -0.268725 C -1.560084 -3.921471 -0.305136 C -0.461287 -3.051012 -0.162647 C -3.438074 0.727719 2.129937 C -2.652585 1.622332 2.838145 C -1.364301 1.518156 2.297171 C -2.971569 -0.583090 -0.011927 N 1.333375 -0.617560 1.290128 N 2.594637 -0.061914 1.257208 N 0.873009 1.784543 -0.038192 N 2.228537 1.834157 -0.110411 N 1.372909 -0.496786 -1.436199 N 2.718117 -0.208123 -1.166323 N -1.373002 0.496941 -1.436022 N -2.718092 0.208326 -1.166112 N -0.873097 -1.784370 -0.038075 N -2.228681 -1.834015 -0.110281 N -1.333405 0.617950 1.290055 N -2.594510 0.062132 1.257318 Fe -0.000035 0.000145 0.008150 } basis=3-21g, Fe=aug-cc-pvtz hf;maxit,300 uccsd |
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Niel0607
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2楼2019-07-31 11:15:15
