Previous Thread
Next Thread
Print Thread
Installing c40a1 on GPU
#34869 03/18/15 08:39 AM
Joined: Mar 2015
Posts: 6
R
Ryu Offline OP
Forum Member
OP Offline
Forum Member
R
Joined: Mar 2015
Posts: 6
Dear all,

I tried to install the c40a1 gpu version.
(The gcc/gfortran version is 4.4.6 and CUDA toolkit is available.)

But, when I try to install using the command ./install.com gpu it fails.

Here are the "gpu.log"
gfortran forttest.f90 libmd3withg80s.a -L/home/yhj2236/cuda//lib64 -lcuda -lcudart -lGL -lGLU -lm -lcufft -o gputest
/usr/bin/ld: cannot find -lcuda
collect2: ld returned 1 exit status
make: *** [gputest] Error 1
rm gpuvdwcell_mother.c gpufft3d_mother.c gpuvdwcellp_mother.c gpuvdwdirect_mother.c gpuvdwcutoffp_mother.c gpuvdwdirectp_mother.c gpuvdwcutoffpex_mother.c gpuvdwcutoffdble_mother.c gpuewrecutoff_mother.c gpuew\
recell_mother.c gpuewredirect_mother.c gpuvdwcutoffex_mother.c gpuewrecellp_mother.c gpuewredirectp_mother.c gpuvdwdirectdble_mother.c gpuewrecutoffp_mother.c gpuvdwcutoff_mother.c gpupme_mother.c

Last edited by Ryu; 03/19/15 01:02 AM.
Re: Installing c40a1 on GPU
Ryu #34870 03/18/15 11:37 AM
Joined: Sep 2003
Posts: 4,779
Likes: 2
Forum Member
Online Content
Forum Member
Joined: Sep 2003
Posts: 4,779
Likes: 2
Try the openmm implementation instead. See openmm.doc.


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
Re: Installing c40a1 on GPU
Ryu #34874 03/20/15 02:20 AM
Joined: Oct 2004
Posts: 371
T
tim Offline
Administrator
Forum Member
Offline
Administrator
Forum Member
T
Joined: Oct 2004
Posts: 371
Are the CUDA libraries in the library search path (controlled at the system level by /etc/ld.so.conf and friends and at the user level by the LD_LIBRARY_PATH environment variable)?

Edit to add: There are several bugs in the DOMDEC_GPU code in c40a1. Since you've got access to alpha releases, you should in principle be using c40a2 or, as Lennart suggested, OpenMM.

Edit a second time: Using the gpu machine type is not really suggested at this point AFAIK; instead you should be using DOMDEC_GPU (see domdec.doc) with the caveat given above or OpenMM. Obviously my reading comprehension level is going downhill and I should be getting to bed soon :-).

Last edited by tim; 03/20/15 02:24 AM.
Re: Installing c40a1 on GPU
Ryu #34875 03/20/15 02:38 AM
Joined: Sep 2003
Posts: 8,470
rmv Online Content
Forum Member
Online Content
Forum Member
Joined: Sep 2003
Posts: 8,470
AFAIK, for c40a2 domdec_gpu may only work for the Intel compiler.


Rick Venable
computational chemist


Moderated by  lennart, rmv 

Link Copied to Clipboard
Powered by UBB.threads™ PHP Forum Software 7.7.4
(Release build 20200307)
Responsive Width:

PHP: 5.6.33-0+deb8u1 Page Time: 0.008s Queries: 22 (0.005s) Memory: 0.9133 MB (Peak: 0.9946 MB) Data Comp: Off Server Time: 2020-07-14 05:32:33 UTC
Valid HTML 5 and Valid CSS