标题: orca计算BSSE提示Error in GatherLocalContainers错误 [打印本页] 作者Author: 魔卡少女晗 时间: 2021-5-8 18:44 标题: orca计算BSSE提示Error in GatherLocalContainers错误 新手一个，计算AG金属和芳烃配合物的结合能一共42个原子LINUX界面显示：
[file orca_tools/Tool-IntegralList/qcmatstore.cpp, line 3640, Process 0]: Error in GatherLocalContainers: Process 0 failed to add i=43 j=0 to ox-bsse.IAV_aa.tmp
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Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:
Process name: [[10176,1],0]
Exit code: 64
--------------------------------------------------------------------------
[file orca_tools/qcmsg.cpp, line 458]:
.... aborting the run
Out文件末尾是这样的
IA-Transformation
Memory available ... 653 MB
Max. # MO pairs treated in a batch ... 4
# of internal orbitals ... 67
# batches for internal orbitals ... 2
Closing buffer IAV ( 0.55 GB; CompressionRatio= 1.00)
(ia|v) transformation done in 64.874 sec
Error in AddMatrix: Failed to add 43 0 to ox-bsse.IAV_aa.tmp
[file orca_tools/Tool-IntegralList/qcmatstore.cpp, line 3640, Process 0]: Error in GatherLocalContainers: Process 0 failed to add i=43 j=0 to ox-bsse.IAV_aa.tmp
ORCA finished by error termination in MP2
Calling Command: mpirun -np 16 /root/orca/orca_mp2_mpi ox-bsse.mp2inp.tmp ox-bsse
[file orca_tools/qcmsg.cpp, line 458]:
.... aborting the 这里是输入文件：