标题: 求助：Qchem利用GMH方法计算电子耦合，显示内存不足 [打印本页] 作者Author: 吃西瓜的佩奇 时间: 2024-2-14 11:51 标题: 求助：Qchem利用GMH方法计算电子耦合，显示内存不足 请问老师，我的体系需要计算电子耦合，服务器最大MEM_STATIC 可以设置到8000，运行结果显示内存仍然不足，请教老师这种情况有没有解决的办法呢？ inp输入文件如下：
$rem
EXCHANGE CAM-B3LYP
BASIS 6-311g(d,p)
CIS_N_ROOTS 20
CIS_SINGLETS true
CIS_TRIPLETS false
STS_GMH true !turns on the GMH calculation
STS_ACCEPTOR 1-182 !define the acceptor fragment as atoms 1-36 for GMH calc.
STS_DONOR 183-328 !define the donor fragment as atoms 37-66 for GMH calc.
MEM_STATIC 8000 !increase static memory for a CIS job with larger basis set
SOLVENT_METHOD SMD
$end
$smx
Solvent trichloromethane
$end
显示报错：
Q-Chem fatal error occurred in module libks/qchem/ks_main.C, line 37:
libks needs more memory. Please set MEM_TOTAL to 21888 or more. 作者Author: smooth85 时间: 2024-2-14 20:09
报错里已经提示你
Please set MEM_TOTAL to 21888 or more
谢谢您的回复，服务器里设置MEM_STATIC最大为8000，设置为21888时报错显示最大为8000。请问您MEM_TOTAL和MEM_STATIC是不是一个参数呢？如果是服务器的限制只能减少电子态的计算吧？作者Author: smooth85 时间: 2024-2-15 10:43
MEM_TOTAL和MEM_STATIC是完全两个概念
MEM_TOTAL specifies the limit of the total memory the user’s job can use. The default value is sufficiently large that on most machines it will allow Q-Chem to use all the available memory.