标题: cp2k跑CI-NEB报错，NEB-r-0.inp cannot be opened. It does not exist [打印本页] 作者Author: jifeng131381 时间: 2024-10-20 19:10 标题: cp2k跑CI-NEB报错，NEB-r-0.inp cannot be opened. It does not exist sob老师和各位老师好！
根据sobNEB网站的教程，建立了4CP的Cl在Pd解离的初态和末态中间的5个结构，然后进行CI-NEB的计算，结果报错，在网上搜了搜，没找到解决办法
*** WARNING in motion/neb_methods.F:129 :: Number of totally requested ***
*** processors (1) is not compatible with the number of processors ***
*** requested per replica (5) and the number of replicas (1) . [-4] ***
*** processors will be wasted! ***
NEB| Replica_env Setup. START
REPLICA| layout of the replica grid, number of groups 1
REPLICA| layout of the replica grid, size of each group 1
REPLICA| MPI process to grid (group,rank) correspondence:
( 0 : 0, 0)
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* ___ *
* / \ *
* [ABORT] The specified OLD file *
* \___/ <PdMPmp22opted33366220vopted+PCAabedforcitedoptedNEB-r-0.inp> *
* | cannot be opened. It does not exist. Data directory path: *
* O/| /home/jifeng131381/cp2k-2024.1/data *
* /| | *
* / \ common/cp_files.F:396 *
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