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专业: 理论和计算化学

[交流] 【求助】Linux版dmol无法算周期性体系

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 [for Unavailable] (1 copy)

Checked out license feature: MS_dsolid [for Unavailable] (1 copy)

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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