标题: 使用ORCA计算SOC报错求助 [打印本页] 作者Author: xuhj199508 时间: 2020-9-1 15:07 标题: 使用ORCA计算SOC报错求助 各位老师好，我最近使用ORCA计算SOC时，4核可以正常计算，可是算的很慢。想改成24核，出现报错。请大家帮忙看看是哪边出了问题，谢谢。
输入文件：
! B3LYP/G TZVP RIJCOSX def2/J miniprint tightSCF grid4 gridx4
%pal nprocs 24 end
%maxcore 6000
%tddft
nroots=5
TDA false
dosoc true
printlevel 3
end
* xyz 0 1
【坐标】
*
报错信息如下：
Building the sigma vectors ...
Memory handling for direct AO based RPA:
Memory per vector needed ... 326 MB
Memory needed ... 4891 MB
Memory available ... 6000 MB
Number of vectors per batch ... 18
Number of batches ... 1
[file orca_tools/qcmem.cpp, line 884, Process 3]: OUT OF MEMORY ERROR!
[file orca_tools/qcmem.cpp, line 884, Process 17]: OUT OF MEMORY ERROR!
...
ORCA finished by error termination in CIS
Calling Command: mpirun -np 24 /THFS/home/test7/orca_4_2_1_linux_x86-64_shared_openmpi314/orca_cis_mpi Y178.cisinp.tmp Y178
[file orca_tools/qcmsg.cpp, line 458]:
.... aborting the run