pysoc计算报错

zhongyuabc

sobereva 发表于 2018-9-6 00:33
如果你是拖拽拷过去的，改成复制-粘贴方式拷贝
如果还不行，通过建立共享文件夹，或者通过U盘来向虚拟机 ...

谢谢社长大大，我通过U盘能够正常传递数据。我在虚拟机上装了centos7.2系统，用的是g09E版本，前三周期元素用的6-31g*,Sn用的SDD赝势。按照您博文上的步骤走，运行pysoc.py出现下面信息：
QM_code gauss_tddft
open file gaussian.log
[[1, 4.8747], [2, 5.0294], [5, 6.7548], [6, 6.7899], [7, 6.8077], [11, 7.0576], [12, 7.2003], [13, 7.2798], [14, 7.3176], [15, 7.3322]]
3 6.3929
['ANG', 'Zeff', 'DIP']
ao_basis [['S', 1], ['SP', 4], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['S', 1], ['P', 3], ['P', 3], ['S', 1], ['SP', 4], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1]]
n_basis 257
hello1
hello2
open file gaussian.rwf
MOA_coeffs 524R
/bin/sh: /home/zhongys/g09/bsd/g09.profile: No such file or directory
/bin/sh: /home/zhongys/g09/rwfdump: No such file or directory
AO_overlap 514R
/bin/sh: /home/zhongys/g09/bsd/g09.profile: No such file or directory
/bin/sh: /home/zhongys/g09/rwfdump: No such file or directory
XY_coeffs 635R
/bin/sh: /home/zhongys/g09/bsd/g09.profile: No such file or directory
/bin/sh: /home/zhongys/g09/rwfdump: No such file or directory
MOB_coeffs 526R
/bin/sh: /home/zhongys/g09/bsd/g09.profile: No such file or directory
/bin/sh: /home/zhongys/g09/rwfdump: No such file or directory
MO_energy 522R
/bin/sh: /home/zhongys/g09/bsd/g09.profile: No such file or directory
/bin/sh: /home/zhongys/g09/rwfdump: No such file or directory
Error when reading gaussian output
Traceback (most recent call last):
  File "/home/zhongys/pysoc/bin/soc.py", line 491, in <module>
    write_file(mo_ene, 'mo_ene.dat', '{}  ')
NameError: name 'mo_ene' is not defined
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 171, file /home/zhongys/g09test/soc_td_input.dat
Image              PC                Routine            Line        Source            
soc_td             000000000041BBB6  Unknown               Unknown  Unknown
soc_td             0000000000427AEB  Unknown               Unknown  Unknown
soc_td             0000000000407F0B  Unknown               Unknown  Unknown
soc_td             000000000040254E  Unknown               Unknown  Unknown
soc_td             00000000004024FE  Unknown               Unknown  Unknown
libc.so.6          00007FBA8DAEDB15  Unknown               Unknown  Unknown
soc_td             0000000000402409  Unknown               Unknown  Unknown

请问社长大大这是因为g09的原因吗？

zhongyuabc

zhongyuabc 发表于 2018-9-7 15:38
谢谢社长大大，我通过U盘能够正常传递数据。我在虚拟机上装了centos7.2系统，用的是g09E版本，前三周期元 ...

我刚刚找到原因了，因为我g09安装包名字为g09E01,所以我应该把pysoc.py和soc.py中的g09改为g09E01

stephenmessi

各位老师好，请问可不可以在服务器上运行td的文件，然后拖出来到虚拟机上算pysoc？

sobereva

stephenmessi 发表于 2019-1-11 17:10
各位老师好，请问可不可以在服务器上运行td的文件，然后拖出来到虚拟机上算pysoc？

可，但是最好确保Gaussian版本相同，否则本机上的rwfdump未必能载入服务器上产生的rwf

stephenmessi

谢谢老师