Topic Options
#36546 - 08/06/17 03:20 PM installation problem
Yonglan Liu Offline
Forum Member

Registered: 07/10/17
Posts: 16
Loc: Ohio
Dear Communities,
I have a problem when I install CORSOL in GPU.
I type the following code:
./ gnu xxlarge +CORSOL

The screen shows:> The existing pref.dat will be used in this
installation.> Phase 2 completed.> Processing CHARMM source on gnu...> The CHARMM executable
/home/yonglan/c35/exec/gnu/charmm is NOT produced.
Check /home/yonglan/c35/build/gnu/gnu.log
for installation errors.
which is the same to the problem I met before when I install it in computer cluster.

However, I check the gnu.log file, a warning information gives me as follows:
/home/user/charmm/c35b1r1/source/machdep/cstuff.c:104: warning: conflicting types for built-in function 'malloc'
/home/user/charmm/c35b1r1/source/machdep/cstuff.c: In function 'fsystem_':
/home/user/charmm/c35b1r1/source/machdep/cstuff.c:145: warning: incompatible implicit declaration of built-in function 'exit'

!!!I have another question do I need to set up environment path in .bashrc file for CHARMM running. Currently, I do not have any path to link any library or bin.

export PATH=$PATH????

Please give me some advice. Thanks a lot.
Yonglan Liu
University of Akron

#36547 - 08/06/17 04:06 PM Re: installation problem [Re: Yonglan Liu]
lennart Online   content

Forum Member

Registered: 09/25/03
Posts: 4656
Loc: ~ 59N, 15E
Version 35 is very old. Upgrade to the most recent version!
It is available for download without cost for acdademic user here (albeit without support for GPUs or large-scale parallel runs):

I also think that you are not trying to use CORSOL on a GPU (the CORSOL code does not run on a GPU).

You could add the location of your charmm executable to the PATH, eg like this if for a gnu installation:

export PATH=/full/path/to/charmm/exec/gnu:$PATH
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden


Moderator:  chmgr, John Legato, lennart