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标题: 求助188个原子做sobEDA能量分解时报错 [打印本页]

作者
Author: hkw198321 时间: 2025-7-10 14:55
标题: 求助188个原子做sobEDA能量分解时报错
按照sob老师的博文在自己的笔记本上（8核16G）配置了sobEDA的使用环境，multiwfn版本（Version 3.8(dev), update date: 2025-Jun-10
），运行实例文件和小体系时没问题，但是运行自己文件188个原子（包含以下元素C、H、O、N、S、F、CL，计算级别6-31G*）计算完fragment后就出错，这是报错信息
Generating fch file of promolecular state via Multiwfn (promol.fch)forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
Multiwfn_noGUI    000000000207EEF3  Unknown             Unknown  Unknown
libc.so.6       00007FB4BCC7DB40  Unknown             Unknown  Unknown
Multiwfn_noGUI    0000000000556BAC  Unknown             Unknown  Unknown
Multiwfn_noGUI    0000000000782FB3  Unknown             Unknown  Unknown
Multiwfn_noGUI    0000000000715030  Unknown             Unknown  Unknown
Multiwfn_noGUI    0000000000861B2C  Unknown             Unknown  Unknown
Multiwfn_noGUI    000000000042B822  Unknown             Unknown  Unknown
libc.so.6       00007FB4BCC6730E  Unknown             Unknown  Unknown
libc.so.6       00007FB4BCC673C9  __libc_start_main    Unknown  Unknown
Multiwfn_noGUI    000000000042B729  Unknown             Unknown  Unknown
mv: cannot stat 'combine.fch': No such file or directory
Running: unfchk promol.fch promol.chk
PGFIO-F-209/OPEN/unit=27/'OLD' specified for file which does not exist.
File name = promol.fch
In source file starut.f, at line number 169
  unfchk() [0xb104e9]
  unfchk() [0xad4a80]
  unfchk() [0xaba7df]
  unfchk() [0xacde22]
  unfchk() [0xacfb2b]
  unfchk() [0xace8db]
  unfchk() [0x47589f]
  unfchk() [0x474e12]
  unfchk() [0x44fa26]
  unfchk() [0x44f4aa]
  unfchk() [0x44f3f4]
  /lib64/libc.so.6(+0x2a30e) [0x7f1489ae930e]
  /lib64/libc.so.6(__libc_start_main+0x89) [0x7f1489ae93c9]
  unfchk() [0x44f2e9]
/home/hkw/Downloads/sobEDA_tutorial/sobEDA.sh: line 159: 11478 Aborted                (core dumped) unfchk promol.fch promol.chk > /dev/null
Generating Gaussian input file of promolecular state via Multiwfn (promol.gjf)
forrtl: severe (24): end-of-file during read, unit -4, file /proc/11486/fd/0
Image             PC             Routine          Line       Source
Multiwfn_noGUI    000000000207154B  Unknown             Unknown  Unknown
Multiwfn_noGUI    00000000020A00D2  Unknown             Unknown  Unknown
Multiwfn_noGUI    0000000000867279  Unknown             Unknown  Unknown
Multiwfn_noGUI    000000000042B822  Unknown             Unknown  Unknown
libc.so.6       00007F38A13FA30E  Unknown             Unknown  Unknown
libc.so.6       00007F38A13FA3C9  __libc_start_main    Unknown  Unknown
Multiwfn_noGUI    000000000042B729  Unknown             Unknown  Unknown
sed: can't read promol.gjf: No such file or directory
sed: can't read promol.gjf: No such file or directory
Running: g16 < promol.gjf &> promol.out
/home/hkw/Downloads/sobEDA_tutorial/sobEDA.sh: line 174: promol.gjf: No such file or directory
Error encountered, please check corresponding output file! Now script exits
在论坛查看了许多例子，修改了G16环境变量export GAUSS_MEMDEF=12GB 和multiwfn的export OMP_STACKSIZE=600M后，运行还是一样的出错，是因为电脑带不动吗，我把计算文件放附件，求大佬们帮忙看看
小白搞了得有半个月了，老师一直催我结果，或者有没有服务器大佬可以有偿帮我算一下，一共三个体系，每个体系三种构型，加起来9个计算任务，感谢

作者
Author: hkw198321 时间: 2025-7-10 15:01
小白搞了得有半个月了，老师一直催我结果，有没有服务器大佬可以有偿帮我算一下，一共三个体系，每个体系三种构型，加起来9个计算任务

作者
Author: sobereva 时间: 2025-7-10 23:10
确保Multiwfn严格按下文说的方式恰当安装了，否则能用的内存限制极大
Multiwfn在Linux下安装的中文说明
http://sobereva.com/688（http://bbs.keinsci.com/thread-40529-1-1.html）

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