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nwchemgit / nwchem-dockerfiles

files to create Docker containers
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how to run nwchem in docker ? #12

Closed miroi closed 2 years ago

miroi commented 3 years ago

Hello,

would you please give me advice how to run nwchem in docker ?

milias@adf2:~/work/projects/open-collection/computer_science/containers/umb_sk/adf2_umb_sk/docker/theoretical_chemistry_containers/nwchem/.docker pull nwchemorg/nwchem-702.mpipr.nersc
Using default tag: latest
latest: Pulling from nwchemorg/nwchem-702.mpipr.nersc
Digest: sha256:837e9f804574a81d77d54a97bd707a39a741da2520dece858bb108199538ae6e
Status: Image is up to date for nwchemorg/nwchem-702.mpipr.nersc:latest
docker.io/nwchemorg/nwchem-702.mpipr.nersc:latest
milias@adf2:~/work/projects/open-collection/computer_science/containers/umb_sk/adf2_umb_sk/docker/theoretical_chemistry_containers/nwchem/.docker run  nwchemorg/nwchem-702.mpipr.nersc h2o_scf_6-31g.nw 
 argument  1 = h2o_scf_6-31g.nw
  Unable to open h2o_scf_6-31g.nw --- appending .nw
 ------------------------------------------------------------------------
 nwchem: failed to open the input file                   0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line : 
     0: 
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 There is an error in the input file
 ------------------------------------------------------------------------
 For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki

 For further details see manual section:                                                                                                                                                                                                                                                                
[0] Received an Error in Communication: (-1) 0:nwchem: failed to open the input file:
application called MPI_Abort(comm=0x84000004, -1) - process 0
milias@adf2:~/work/projects/open-collection/computer_science/containers/umb_sk/adf2_umb_sk/docker/theoretical_chemistry_containers/nwchem/.
edoapra commented 3 years ago

Please read the instructions for https://hub.docker.com/r/nwchemorg/nwchem-dev Assuming you do have an input file name xvdw.nw in the directory /home/edo/nwchem/tests, this is the command to execute

docker run --rm -v /home/edo/nwchem/tests:/data nwchemorg/nwchem-dev xvdw.nw