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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2022-10-12 17:05:09
- Max.M.K.
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- Registered: 2022-10-08
- Posts: 9
[SOLVED] /root is not a valid molcas installation
Hello, I am trying to run a calculation with the following command inside of the submit directory (where I would like the files to be saved):
/root/build/pymolcas <input file> -f -b 1
This worked for me before, but after recompiling OpenMolcas it gives me this error:
/root is not a valid molcas installation
I need to run the command inside of the build directory for the calculation to start, I have tried configuring my environment with
>>export MOLCAS=/root/build/pymolcas
>>export PATH=/root/build
but I can not get the calculations to start unless I am submitting them from the build directory, this is undesirable as I would like to keep all output files in their respective submit directories. (MOLCAS_OUTPUT does not cover all of the output files for some reason). I don't understand how I messed up the installation.
Last edited by Max.M.K. (2022-10-14 12:47:41)
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#2 2022-10-13 08:12:29
- Ignacio
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- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: [SOLVED] /root is not a valid molcas installation
If those ">>export" lines are inside an input file, that's too late. What does "echo $MOLCAS" say in a terminal? It looks like you want it to have the value "/root/build" (not "/root/build/pymolcas"). You can also create (if it doesn't exist) a file ~/.Molcas/molcas, with the same path as the content.
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#3 2022-10-13 10:30:44
- Max.M.K.
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- Registered: 2022-10-08
- Posts: 9
Re: [SOLVED] /root is not a valid molcas installation
You can also create (if it doesn't exist) a file ~/.Molcas/molcas, with the same path as the content.
Hi thank you, what do you mean by the content?
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#4 2022-10-13 10:57:29
- Ignacio
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- Registered: 2015-11-03
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Re: [SOLVED] /root is not a valid molcas installation
The content of the file, it should be a text file with a path inside. See https://gitlab.com/Molcas/OpenMolcas/-/ … figuration
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#5 2022-10-13 16:42:43
- Max.M.K.
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- Registered: 2022-10-08
- Posts: 9
Re: [SOLVED] /root is not a valid molcas installation
I created the file /root/.Molcas/molcas with the content /root/build but it still returns the same error: "/root" is not a valid MOLCAS installation
after running export MOLCAS=/root/build , echo $MOLCAS returns /root/build but the same error still persists
I am really struggling with this for some reason.
Also: is running "make install" necessary? should I run: "make install CMAKE_INSTALL_PREFIX=/root/build"?
Last edited by Max.M.K. (2022-10-13 16:54:31)
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#6 2022-10-14 09:10:44
- Ignacio
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- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: [SOLVED] /root is not a valid molcas installation
It seems you're doing all as the root user, I hope you know what you're doing...
I don't know what's going on, you could try removing/renaming the ~/.Molcas directory, "make install" is not necessary.
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#7 2022-10-14 12:22:58
- Max.M.K.
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- Registered: 2022-10-08
- Posts: 9
Re: [SOLVED] /root is not a valid molcas installation
Removing the .Molcas directory just makes echo $MOLCAS return an empty line, then changing the MOLCAS variable to /root/build yet again doesn't solve anything though it makes echo $MOLCAS return /root/build.
calling pymolcas -env from inside the submit directory shows the following
MOLCAS=/root MOLCAS_DRIVER=/root/build/pymolcas
MOLCAS_SOURCE=/root
But calling pymolcas -env from inside the build directory shows the following:
MOLCAS=/root/build MOLCAS_DRIVER=/root/build/pymolcas
MOLCAS_SOURCE=/root/OpenMolcas
This may give some clue as to what is going on right? I think I finally understand what the error message is saying. But why does the environment of Molcas change based on the directory? This is a massive error in my installation I assume.
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#8 2022-10-14 12:33:22
- Ignacio
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- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: [SOLVED] /root is not a valid molcas installation
Do you by any chance have a file called ".molcashome" (note the leading period) in /root? It should probably not be there. Try also with "pymolcas --not-here".
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#9 2022-10-14 12:47:03
- Max.M.K.
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- Registered: 2022-10-08
- Posts: 9
Re: [SOLVED] /root is not a valid molcas installation
Alright! Deleting .molcashome and running /root/build/pymolcas --not-here from inside the root directory corrected the environment variable inside the submit directory!
pymolcas is correctly being started now!
Thank you so much for the help!!
"Those who are not curious are already dead"
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