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标题: 服务器公共集群上的molcas能编译成功，但无法运行 [打印本页]

作者
Author: 2877321934 时间: 2024-9-22 07:27
标题: 服务器公共集群上的molcas能编译成功，但无法运行
试着用在服务器上跑Openmolcas任务，报错输出有点多，不好截图，先复制发上来吧
<string>:388: SyntaxWarning: invalid escape sequence '\.'
<string>:397: SyntaxWarning: invalid escape sequence '\.'
<string>:408: SyntaxWarning: invalid escape sequence '\d'
<string>:701: SyntaxWarning: invalid escape sequence '\s'
Traceback (most recent call last):
  File "<string>", line 517, in read_input
  File "<string>", line 22, in Python_Parse
  File "<string>", line 509, in __init__
  File "opt.input", line 6
6-31G**
   ^
SyntaxError: invalid decimal literal

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/home/molcas/OpenMolcas-v21.06/bin/pymolcas", line 592, in <module>
sys.exit(main(os.path.realpath(f)))
         ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "<string>", line 213, in main
  File "<string>", line 520, in read_input
  File "<string>", line 74, in EMIL_Parse
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/util.py", line 256, in _inner
return fn(self, *args, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 1965, in parse_file
return self.parse_string(file_contents, parseAll)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 1190, in parse_string
loc, tokens = self._parse(instring, 0)
               ^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 852, in _parseNoCache
loc, tokens = self.parseImpl(instring, pre_loc, doActions)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 5042, in parseImpl
return super().parseImpl(instring, loc, doActions)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 4941, in parseImpl
loc, tokens = self_expr_parse(instring, loc, doActions)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 852, in _parseNoCache
loc, tokens = self.parseImpl(instring, pre_loc, doActions)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 4248, in parseImpl
return e._parse(instring, loc, doActions)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 852, in _parseNoCache
loc, tokens = self.parseImpl(instring, pre_loc, doActions)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 4517, in parseImpl
return self.expr._parse(instring, loc, doActions, callPreParse=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 852, in _parseNoCache
loc, tokens = self.parseImpl(instring, pre_loc, doActions)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 4019, in parseImpl
loc, exprtokens = e._parse(instring, loc, doActions)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 852, in _parseNoCache
loc, tokens = self.parseImpl(instring, pre_loc, doActions)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 5042, in parseImpl
return super().parseImpl(instring, loc, doActions)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 4951, in parseImpl
loc, tmptokens = self_expr_parse(instring, preloc, doActions)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 852, in _parseNoCache
loc, tokens = self.parseImpl(instring, pre_loc, doActions)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 3997, in parseImpl
loc, resultlist = self.exprs[0]._parse(
                  ^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 852, in _parseNoCache
loc, tokens = self.parseImpl(instring, pre_loc, doActions)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 4900, in parseImpl
if self.expr.can_parse_next(instring, loc, do_actions=doActions):
   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 930, in can_parse_next
self.try_parse(instring, loc, do_actions=do_actions)
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 922, in try_parse
return self._parse(instring, loc, doActions=do_actions)[0]
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 852, in _parseNoCache
loc, tokens = self.parseImpl(instring, pre_loc, doActions)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 4248, in parseImpl
return e._parse(instring, loc, doActions)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 852, in _parseNoCache
loc, tokens = self.parseImpl(instring, pre_loc, doActions)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 4019, in parseImpl
loc, exprtokens = e._parse(instring, loc, doActions)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 852, in _parseNoCache
loc, tokens = self.parseImpl(instring, pre_loc, doActions)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 4517, in parseImpl
return self.expr._parse(instring, loc, doActions, callPreParse=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 852, in _parseNoCache
loc, tokens = self.parseImpl(instring, pre_loc, doActions)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 4019, in parseImpl
loc, exprtokens = e._parse(instring, loc, doActions)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 891, in _parseNoCache
tokens = fn(instring, tokens_start, ret_tokens)  # type: ignore [call-arg, arg-type]
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/anaconda3/lib/python3.12/site-packages/pyparsing/core.py", line 293, in wrapper
ret = func(*args[limit:])
      ^^^^^^^^^^^^^^^^^^^
  File "<string>", line 36, in removeEMILEndAction
  File "<string>", line 36, in <lambda>
TypeError: pyparsing_unicode() takes no arguments
此外很奇怪的是，我的molcas能够编译成功，至少cmake，make install这些步骤咱没发现异常，但是使用pymolcas verify standard测试文件时，100个文件全部失败，此外我输入pymolcas时，会显示 (, 下载次数 Times of downloads: 3)
我在自己的ubuntu上也编译了Openmolcas，一切运行正常，就到了centos7服务器上用同样的方法就出了问题，已知.bashrc里没写错，已经研究了半天，希望得到解决。

作者
Author: wjc404 时间: 2024-9-23 23:25
本帖最后由 wjc404 于 2024-9-23 23:36 编辑

1. 上传错误内容，当文本较多时，可以压缩成zip放在附件里
2. 这个暂时看不出来源头，只能耐心找

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