Schrodinger 2021准备蛋白报错

ajlus

optimize后就报错了，蛋白是1e78，设置均为默认，重装也试过了，杀软也关了，以下是报错详细信息。感谢

Traceback (most recent call last):
  File "C:\Program Files\Schrodinger2021-2\mmshare-v5.4\python\scripts\prepwizard_gui.py", line 2947, in runPreprocess
    self.preProcessStructure(workspace_st)
  File "<C:\Program Files\Schrodinger2021-2\internal\lib\site-packages\decorator.py:decorator-gen-887>", line 2, in preProcessStructure
  File "<C:\Program Files\Schrodinger2021-2\internal\lib\site-packages\decorator.py:decorator-gen-886>", line 2, in preProcessStructure
  File "C:\Program Files\Schrodinger2021-2\internal\lib\site-packages\schrodinger\ui\qt\utils.py", line 90, in _wait_cursor_decorator
    return method(*args, **kwargs)
  File "C:\Program Files\Schrodinger2021-2\mmshare-v5.4\python\scripts\prepwizard_gui.py", line 3537, in preProcessStructure
    self.postFillMissingLoopsPreparation(workspace_st)
  File "<C:\Program Files\Schrodinger2021-2\internal\lib\site-packages\decorator.py:decorator-gen-891>", line 2, in postFillMissingLoopsPreparation
  File "<C:\Program Files\Schrodinger2021-2\internal\lib\site-packages\decorator.py:decorator-gen-890>", line 2, in postFillMissingLoopsPreparation
  File "C:\Program Files\Schrodinger2021-2\internal\lib\site-packages\schrodinger\ui\qt\utils.py", line 90, in _wait_cursor_decorator
    return method(*args, **kwargs)
  File "C:\Program Files\Schrodinger2021-2\mmshare-v5.4\python\scripts\prepwizard_gui.py", line 3663, in postFillMissingLoopsPreparation
    task.run(workspace_st)
  File "C:\Program Files\Schrodinger2021-2\mmshare-v5.4\python\scripts\prepwizard_gui.py", line 2232, in run
    self.panel.runEpikJob(self, sts_to_run_epik_on)
  File "C:\Program Files\Schrodinger2021-2\mmshare-v5.4\python\scripts\prepwizard_gui.py", line 4271, in runEpikJob
    jobhandler.launch_job_with_callback(cmd,
  File "C:\Program Files\Schrodinger2021-2\internal\lib\site-packages\schrodinger\job\jobhandler.py", line 352, in launch_job_with_callback
    jhandler.launchJob()
  File "C:\Program Files\Schrodinger2021-2\internal\lib\site-packages\schrodinger\job\jobhandler.py", line 203, in launchJob
    self.job = jobcontrol.launch_job(
  File "C:\Program Files\Schrodinger2021-2\internal\lib\site-packages\schrodinger\ui\qt\appframework2\application.py", line 57, in modified_func
    return func(*args, **kwargs)
  File "C:\Program Files\Schrodinger2021-2\internal\lib\site-packages\schrodinger\job\jobcontrol.py", line 1013, in launch_job
    raise jobcontrol.JobLaunchFailure(err_message)
schrodinger.job.jobcontrol.JobLaunchFailure: Process exited with non-zero exit code: 1
Command: {"C:\Program Files\Schrodinger2021-2\epik.exe", "-ms", "10", "-ph", "7.0", "-pht", "2.0", "-cg", "0.3", "0.3", "-retain_i", "-imae", "C:\Users\ruiwen\Documents\Schrodinger\prepwizard_workdir\prepwizard-epik_8.mae", "-omae", "prepwizard-epik_8-out.mae", "-metal_binding", "-DISP", "ignore", "-HOST", "localhost", "-VIEWNAME", "ECF8X1KFKI3IWY3PHRVZFM5DNC3SO7RV", "-PROJ", "C:\Users\ruiwen\AppData\Local\Schrodinger\tmp\Tmp_14Mar2022_1250_08995"}
Output: Error: <class 'schrodinger.job.jobcontrol.JobLaunchFailure'>

Process exited with non-zero exit code: 255

Command: {"perl.exe", "C:\Program Files\Schrodinger2021-2\mmshare-v5.4\bin\Windows-x64\jlaunch.pl", "-name", "prepwizard-epik_8", "-nolocal", "-prog", "Epik", "-structout", "prepwizard-epik_8-out.mae", "-env", "JOBNAME=prepwizard-epik_8", "-env", "SCHRODINGER=C:\Program Files\Schrodinger2021-2", "-env", "EPIK_EXEC=%EXEC%", "-env", "MMSHARE_EXEC=C:\Program Files\Schrodinger2021-2\mmshare-v5.4\bin\Windows-x64", "-env", "SCHRODINGER_PROJECT=C:\Users\ruiwen\AppData\Local\Schrodinger\tmp\Tmp_14Mar2022_1250_08995", "-lic", "EPIK_MAIN:1", "-log", "prepwizard-epik_8.log", "-in", "C:\Users\ruiwen\Documents\Schrodinger\prepwizard_workdir\prepwizard-epik_8.mae", "-out", "prepwizard-epik_8-out.mae", "-cmd", "BASE64 KCAiJVNDSFJPRElOR0VSJS9ydW4iIC1GUk9NIGVwaWsgImVwaWtfYXBwIiAtaW1hZSAiQzpcVXNlcnNccnVpd2VuXERvY3VtZW50c1xTY2hyb2RpbmdlclxwcmVwd2l6YXJkX3dvcmtkaXJccHJlcHdpemFyZC1lcGlrXzgubWFlIiAtb21hZSBwcmVwd2l6YXJkLWVwaWtfOC1vdXQubWFlIC1tcyAxMCAtcGggNy4wIC1waHQgMi4wIC1jZyAwLjMgMC4zIC1yZXRhaW5faSAtbWV0YWxfYmluZGluZyApID4gInByZXB3aXphcmQtZXBpa184LmxvZyIgMj4mMQ==", "-HOST", "localhost"}

Output: Unknown encoding 'cp65001' at C:\Program Files\Schrodinger2021-2\mmshare-v5.4\bin\Windows-x64/UnicodeFilenames.pm line 87


Compilation failed in require at C:\Program Files\Schrodinger2021-2\mmshare-v5.4\bin\Windows-x64\jlaunch.pl line 6.


BEGIN failed--compilation aborted at C:\Program Files\Schrodinger2021-2\mmshare-v5.4\bin\Windows-x64\jlaunch.pl line 6.




QWaitCondition: Destroyed while threads are still waiting

HNUST

egoist 发表于 2024-12-13 16:20
楼主你好，我遇到了与你相同的情况，使用诱导契合对接报错相同的错误，请问你知道如何解决了吗

改报错的python脚本，貌似是时间表示附近的代码出了问题

egoist

Lyueyang2020 发表于 2024-6-3 21:10
楼主你好，我在使用诱导契合【Induced Fit Docking (IFD)】模块时出现错误：UnicodeEncodeError: 'gbk' cod ...

楼主你好，我遇到了与你相同的情况，使用诱导契合对接报错相同的错误，请问你知道如何解决了吗

Lyueyang2020

楼主你好，我在使用诱导契合【Induced Fit Docking (IFD)】模块时出现错误：UnicodeEncodeError: 'gbk' codec can't encode character '\u05fc' in position 3762: illegal multibyte sequence。（已检查区域-管理- ）请问您知道这是什么问题吗，非常感谢，全部报错在txt文件中。感谢解答！

zhaojuyi

楼主我按您的方法没有解决问题，还是报错，请问有什么好的解决办法吗

greatzdk

可以在C:\Program Files\Schrodinger\mmshare\bin\Windows-x64\UnicodeFilenames.pm 14行后面加如图两行

ajlus

把这个beta版选项关了就行，希望能帮到其他人

ajlus

bluewhale 发表于 2022-3-14 15:23
用chcp修改active code page
https://docs.microsoft.com/zh-cn ... redirectedfrom=MSDN
e.g., chcp 125 ...

感谢您的帮助，我是看了您的答案联想到有个设置，把它关了就行了。

bluewhale

用chcp修改active code page
https://docs.microsoft.com/zh-cn ... redirectedfrom=MSDN
e.g., chcp 1252