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[交流] [求助]VASP采用NEB计算势垒的问题(已解决)

我用NEB计算过渡态的势垒时遇到如下问题:
我采用了4个image(不包括两个端点),采用PBS提交任务,用2个节点,每个节点2个CPU,即#PBS -l nodes=2:a:ppn=2 出现如下错误
[node10:05124] *** An error occurred in MPI_Cart_create
[node10:05124] *** on communicator MPI_COMM_WORLD
[node10:05124] *** MPI_ERR_ARG: invalid argument of some other kind
[node10:05124] *** MPI_ERRORS_ARE_FATAL (goodbye)
[node10:05125] *** An error occurred in MPI_Cart_create
[node10:05125] *** on communicator MPI_COMM_WORLD
[node10:05125] *** MPI_ERR_ARG: invalid argument of some other kind
[node10:05125] *** MPI_ERRORS_ARE_FATAL (goodbye)
[node9:05877] *** An error occurred in MPI_Cart_create
[node9:05878] *** An error occurred in MPI_Cart_create
[node9:05878] *** on communicator MPI_COMM_WORLD
[node9:05878] *** MPI_ERR_ARG: invalid argument of some other kind
[node9:05878] *** MPI_ERRORS_ARE_FATAL (goodbye)
[node9:05877] *** on communicator MPI_COMM_WORLD
[node9:05877] *** MPI_ERR_ARG: invalid argument of some other kind
[node9:05877] *** MPI_ERRORS_ARE_FATAL (goodbye)

节点9和10中各有3个CPU已被其他任务占用,这里为什么节点的所有CPU都出来了?是不是我缺少了什么设置?
我的INCAR为
SYSTEM= co dissociation
ISMEAR=0
SIGMA=0.1
ENCUT = 300 eV
ISIF= 2
NSW= 60
GGA = PE
MAXMIN = 45
NELMIN = 4
EDIFF=1E-5
EDIFFG=1E-3
IBRION=1
IMAGES=4
SPRING=-5

[ Last edited by wuchenwf on 2009-6-21 at 21:12 ]

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