openmolcas 计算激发态产生临时文件500G导致内存溢出

jiahui

请问老师们，我在用openmolcas优化48个原子体系的分子激发态时总是出现内存溢出的问题，请问老师们是不是安装编译出了什么问题啊？我应该如何设置啊？按说48个原子用6-31g*的基组不应该产生500G的临时文件吧？输入文件如下


&GATEWAY
coord
coord.xyz

basis
6-31G*


constraints
  a = dihedral C3 C5 C6 C4
  value
  a = 0 Degree
end of constraints        

group
nosym

ricd

END OF INPUT

>>>>>>>>>>>>> DO WHILE <<<<<<<<<<<<<
&SEWARD
END OF INPUT
>>>>>>>>>>>>> IF ( ITER = 1 ) <<<<<<
&SCF
END OF INPUT
>>>>>>>>>>>>> ENDIF <<<<<<<<<<<<<<<<
&RASSCF
title
cas108

nactel
10 0 0

inactive
91

ras2
8

symmetry
1

spin
1

ciroot
4 4
1 2 3 4
1 1 1 1

rlxroot
2

lumorb
END OF INPUT

&MCLR
iterations
400
END OF INPUT

&ALASKA
END OF INPUT

&SLAPAF
iter
200

cartesian
END OF INPUT
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<

报错原因如下：输出文件也如下

abin

out of memory, run out of RAM.

Disk Quota, tells something about disk space,
something like you have 10 GB disk space left on your C drive.