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nwchemgit / nwchem-dockerfiles

files to create Docker containers
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How to run nwchem from the container ? failed to open the input file .... #10

Closed miroi closed 3 years ago

miroi commented 3 years ago

Please how to run nwchem from the container ? It can not open input file....

milias@adf2:~/work/projects/open-collection/computer_science/containers/umb_sk/adf2_umb_sk/docker/simple_ubuntu_dockerfile/.docker pull nwchemorg/nwchem-702.mpipr.nersc
Using default tag: latest
latest: Pulling from nwchemorg/nwchem-702.mpipr.nersc
a70d879fa598: Pull complete 
c4394a92d1f8: Pull complete 
10e6159c56c0: Pull complete 
6e0504f0a452: Pull complete 
035e55ce1439: Pull complete 
486fb39bdcb7: Pull complete 
599392ec553d: Pull complete 
cadb02169db6: Pull complete 
Digest: sha256:837e9f804574a81d77d54a97bd707a39a741da2520dece858bb108199538ae6e
Status: Downloaded newer image for nwchemorg/nwchem-702.mpipr.nersc:latest
docker.io/nwchemorg/nwchem-702.mpipr.nersc:latest
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milias@adf2:~/work/projects/open-collection/theoretical_chemistry/software_runs/nwchem/runs/H2O_single_point/.docker run e38adced19f2   $PWD/h2o_scf_6-31g.nw 
 argument  1 = /home/milias/work/projects/open-collection/theoretical_chemistry/software_runs/nwchem/runs/H2O_single_point/h2o_scf_6-31g.nw
  Unable to open /home/milias/work/projects/open-collection/theoretical_chemistry/software_runs/nwchem/runs/H2O_single_point/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
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 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/theoretical_chemistry/software_runs/nwchem/runs/H2O_single_point/.
edoapra commented 3 years ago

Usage instructions added in https://hub.docker.com/r/nwchemorg/nwchem-702.mpipr.nersc

miroi commented 3 years ago

Yes ! I need to have the input file for nwchem:

milias@lxbk0595.gsi.de:/lustre/ukt/milias/work/projects/open-collection/computer_science/containers/gsi_de/singularity_virgo-gsi-de/theoretical_chemistry_containers/nwchem/.singularity run $SINGULARITY_CONTAINERS/nwchem.sif h2o_scf_6-31g.nw > out