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标题: 求助：利用dmol3计算出现ERROR: Can not allocate complex array!这是什么导致的呢？ [打印本页]

作者
Author: 一舸归 时间: 2019-7-5 10:33
标题: 求助：利用dmol3计算出现ERROR: Can not allocate complex array!这是什么导致的呢？
p_diis workspace has max memory requirements    1533.4 MB
matrix diagonalization has max memory requirements  7628.5 MB    62.8 27.5  7538.2
population matrix assembly has max memory requirements  6956.4 MB    62.8 27.5  6866.1
real array elements, matrices vectors etc: 1244.7 MB
integer arrays                         :    20.6 MB
min recommended for all-incl workspace : 5423.9 MB
Total memory allocated for arrays       : 7628.6 MB
Memory for temporary file storage on disk : 3727.6 MB
Total memory allocated                   : 11356.1 MB
Max memory requested                   : 20000.0 MB
Default spin density on atom C (  1), L= 1 was used on start: M_s=  2.0
1  2.000 start spin density on C ( 1), L= 1 M_s=  2.0

Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_dmol successful
Message: License checkin of MS_dsolid successful
ERROR: Can not allocate complex array!
| File number:          8
| Error number:          8
| Variable number:       1
| Length:       ********
| Task / numprocs:       0    6
| Aborting.
... Calling mpi_abort ...
Errors from parallel task 3:
ERROR: Can not allocate complex array!
| File number:          8
| Error number:          8
| Variable number:       1
| Length:       ********
| Task / numprocs:       2    6
| Aborting.
... Calling mpi_abort ...
Errors from parallel task 4:
ERROR: Can not allocate complex array!
| File number:          8
| Error number:          8
| Variable number:       1
| Length:       ********
| Task / numprocs:       3    6
| Aborting.
... Calling mpi_abort ...
Errors from parallel task 5:
ERROR: Can not allocate complex array!
| File number:          8
| Error number:          8
| Variable number:       1
| Length:       ********
| Task / numprocs:       4    6
| Aborting.
... Calling mpi_abort ...
Errors from parallel task 6:
ERROR: Can not allocate complex array!
| File number:          8
| Error number:          8
| Variable number:       1
| Length:       ********
| Task / numprocs:       5    6
| Aborting.
... Calling mpi_abort ...

作者
Author: sobereva 时间: 2019-7-6 17:56
尝试改变内存分配量、并行进程数

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