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xiaowandouer木虫 (正式写手)
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【求助】Linux版dmol无法算周期性体系
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如题，试了好几个周期性体系，都是优化两步就报错死掉，而这几个体系都是在windows系统下跑几个小时就能正常结束的，大家有遇到过这种问题吗？ 算团簇等没问题 cestep也没问题，可以正常优化结束 我把出错信息贴出来，麻烦大家帮我看看，谢谢 Message: SCF not converging. Choose "Use Smearing" on DMol3 SCF panel or set "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 warning: MPI_ROOT /usr/people/MSI/MaterialsStudio/hpmpi/opt/hpmpi/ != mpirun path /usr/people/MSI/MaterialsStudio/hpmpi/opt/hpmpi MPI_CPU_AFFINITY set to RANK, setting affinity of rank 0 pid 21029 on host node4 to cpu 0 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 1 pid 21030 on host node4 to cpu 1 HP-MPI licensed for Accelrys. Host 0 -- ip 192.168.1.21 -- ranks 0 - 1 host | 0 ======|====== 0 : SHM Checked out license feature: MS_dmol Checked out license feature: MS_dsolid Message: License checkin of MS_dmol successful MPI Application rank 0 exited before MPI_Finalize() with status 200 Signal Caught: 15 Message: License checkin of MS_dmol successful /bin/rm: cannot remove directory `/tmp/d21030': No such file or directory [ Last edited by zzgyb on 2008-10-28 at 17:42 ] |
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3楼2008-10-29 09:21:21
xiaowandouer
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2楼2008-10-29 09:05:01
zhengjinde
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4楼2008-10-29 10:15:22
xiaowandouer
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5楼2008-10-29 15:58:45
