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【求助】MS4.4 优化失败，但是此结构放在MS2.2却能优化成功
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 结构是AlCo4 在MS2.2 用同样的参数设置可以优化，但是在4.4 却一直不收敛，我已经把收敛最大次数调到1000，smear也调到很低，难道是ms4.4 还有其他要注意的事项，请高手提出宝贵建议 |
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那除了改变smear 或者使用对称性外，有没有其他设置，譬如修改或者增加 input文件里的参数 这个是我计算的out文件的失败信息，最后还是感谢你的帮助.. Ef -5774.728414Ha -1.0679147Ha 5.69E-01 1.0m 695 Ef -5774.679182Ha -1.0186832Ha 1.11E+00 1.0m 696 Ef -5774.280856Ha -0.6203566Ha 2.64E-01 1.0m 697 Ef -5774.271258Ha -0.6107586Ha 3.82E-01 1.0m 698 Ef -5774.345919Ha -0.6854195Ha 5.45E-01 1.0m 699 Ef -5774.446393Ha -0.7858938Ha 6.06E-01 1.0m 700 Error: SCF iterations not converged in 700 iterations DELTE = -5.000000000000000E-004 Message: SCF not converging. Choose larger smearing value in DMol3 SCF panel or modify/delete "Occupation Thermal" in the input file. You may also need to change spin or use symmetry. Resubmit DMol3. Message: DMol3 job failed Error: DMol3 exiting MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 6 pid 30334 on host p1 to ldom 2 (2) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 0 pid 30328 on host p1 to ldom 0 (0) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 1 pid 30329 on host p1 to ldom 1 (1) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 3 pid 30331 on host p1 to ldom 3 (3) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 7 pid 30335 on host p1 to ldom 3 (3) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 5 pid 30333 on host p1 to ldom 1 (1) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 2 pid 30330 on host p1 to ldom 2 (2) MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 4 pid 30332 on host p1 to ldom 0 (0) HP-MPI licensed for Accelrys. Host 0 -- ip 192.168.1.205 -- ranks 0 - 7 host | 0 ======|====== 0 : SHM Prot - All Intra-node communication is: SHM Checked out license feature: MS_dmol_MP Message: License checkin of MS_dmol successful MPI Application rank 0 exited before MPI_Finalize() with status 200 Signal Caught: 15 Signal Caught: 15 Signal Caught: 15 Signal Caught: 15 Message: License checkin of M Signal Caught: 15 Message: License checkin of MS_dmol successful |
11楼2010-10-18 18:19:52
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