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nwchemgit / nwchem-dockerfiles

files to create Docker containers
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Fatal error in PMPI_Init: Other MPI error, error stack: #13

Closed miroi closed 3 years ago

miroi commented 3 years ago

Well, another singularity run with the nwchem container, giving this error below.

Any help, please ?

milias@adf2:~/work/projects/open-collection/computer_science/containers/umb_sk/adf2_umb_sk/singularity/nwchem/.singularity pull $SINGULARITY_CONTAINERS/nwchem.sif docker://nwchemorg/nwchem-702.mpipr.nersc
INFO:    Converting OCI blobs to SIF format
INFO:    Starting build...
.
.
2021/08/29 12:40:42  info unpack layer: sha256:cadb02169db62b58185ae002dac457bd0e7ebdf79468ef6c5a13db393b5e87a8
INFO:    Creating SIF file...
.
.
milias@adf2:~/work/projects/open-collection/computer_science/containers/umb_sk/adf2_umb_sk/singularity/nwchem/.singularity exec  $SINGULARITY_CONTAINERS/nwchem.sif /bin/sh   
Singularity> ls
h2o_scf_6-31g.nw  out  readme.rst
Singularity> which nwchem
/opt/nwchem-7.0.2/bin/LINUX64/nwchem
Singularity> ldd /opt/nwchem-7.0.2/bin/LINUX64/nwchem
        linux-vdso.so.1 (0x00007ffc35591000)
        libmpifort.so.12 => /usr/local/lib/libmpifort.so.12 (0x00007fcbfc1e4000)
        libmpi.so.12 => /usr/local/lib/libmpi.so.12 (0x00007fcbfbe8d000)
        librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007fcbfbe82000)
        libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007fcbfbe5f000)
        libgfortran.so.5 => /lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007fcbfbb97000)
        libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007fcbfba48000)
        libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007fcbfba1a000)
        libpython3.8.so.1.0 => /lib/x86_64-linux-gnu/libpython3.8.so.1.0 (0x00007fcbfb4c4000)
        libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007fcbfb2d2000)
        libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007fcbfb2b7000)
        /lib64/ld-linux-x86-64.so.2 (0x00007fcc0b511000)
        libquadmath.so.0 => /lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007fcbfb26d000)
        libexpat.so.1 => /lib/x86_64-linux-gnu/libexpat.so.1 (0x00007fcbfb23d000)
        libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007fcbfb221000)
        libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007fcbfb21b000)
        libutil.so.1 => /lib/x86_64-linux-gnu/libutil.so.1 (0x00007fcbfb216000)
Singularity> which mpirun
/usr/local/bin/mpirun
Singularity> /usr/local/bin/mpirun  -np 2 /opt/nwchem-7.0.2/bin/LINUX64/nwchem h2o_scf_6-31g.nw
Fatal error in PMPI_Init: Other MPI error, error stack:
MPIR_Init_thread(565)..............: 
MPID_Init(224).....................: channel initialization failed
MPIDI_CH3_Init(105)................: 
MPID_nem_init(324).................: 
MPID_nem_tcp_init(178).............: 
MPID_nem_tcp_get_business_card(425): 
MPID_nem_tcp_init(384).............: gethostbyname failed, adf2 (errno 1)
Fatal error in PMPI_Init: Other MPI error, error stack:
MPIR_Init_thread(565)..............: 
MPID_Init(224).....................: channel initialization failed
MPIDI_CH3_Init(105)................: 
MPID_nem_init(324).................: 
MPID_nem_tcp_init(178).............: 
MPID_nem_tcp_get_business_card(425): 
MPID_nem_tcp_init(384).............: gethostbyname failed, adf2 (errno 1)
Singularity>
edoapra commented 3 years ago

I would like to close this one for the same reason as https://github.com/nwchemgit/nwchem-dockerfiles/issues/11