Description of problem: 1. source /etc/profile.d/nwchem.sh - done! 2. module load mpi/openmpi-x86_64 - done! 3. Start any .nw file using mpiexec - error: Error no. 1 in getmem memory overflow : call no., amount requested : 85 225970 texas: nerror called 4. Add to .nw file option memory 225970 - SIGSEGV 5. Increase shmmax, start .nw file - nwchem fails Version-Release number of selected component: nwchem-openmpi-6.6.27746-24.fc24 Additional info: reporter: libreport-2.7.1 backtrace_rating: 4 cmdline: nwchem_openmpi am_no2f.nw crash_function: dassertp_fail executable: /usr/lib64/openmpi/bin/nwchem_openmpi global_pid: 19664 kernel: 4.5.5-300.fc24.x86_64 pkg_fingerprint: 73BD E983 81B4 6521 pkg_vendor: Fedora Project reproducible: Not sure how to reproduce the problem runlevel: N 5 type: CCpp uid: 1000 Truncated backtrace: Thread no. 1 (8 frames) #10 dassertp_fail at src/common/armci.c:1008 #11 pnga_error at global/src/global.util.c:363 #12 nga_error_ at global/src/fapi.c:1463 #13 errquit at errquit.F:144 #14 memory_defaults at memory_def.F:406 #15 memory_input at memory_input.F:161 #16 input_mem_size at input_mem.F:36 #17 nwchem at nwchem.F:126
Created attachment 1169159 [details] File: backtrace
Created attachment 1169160 [details] File: cgroup
Created attachment 1169161 [details] File: core_backtrace
Created attachment 1169162 [details] File: dso_list
Created attachment 1169163 [details] File: environ
Created attachment 1169164 [details] File: limits
Created attachment 1169165 [details] File: maps
Created attachment 1169166 [details] File: mountinfo
Created attachment 1169167 [details] File: namespaces
Created attachment 1169168 [details] File: open_fds
Created attachment 1169169 [details] File: proc_pid_status
Created attachment 1169170 [details] File: var_log_messages
maybe related to bug #1356735
nwchem-6.6.27746-26.fc24 has been submitted as an update to Fedora 24. https://bodhi.fedoraproject.org/updates/FEDORA-2016-f10b67dbd7
Looks we experienced the same problem as Debian maintainers of Nwchem: https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=767481 Native optimization compiler flags were on and the build produced by koji were not portable.
nwchem-6.6.27746-26.fc24 has been pushed to the Fedora 24 testing repository. If problems still persist, please make note of it in this bug report. See https://fedoraproject.org/wiki/QA:Updates_Testing for instructions on how to install test updates. You can provide feedback for this update here: https://bodhi.fedoraproject.org/updates/FEDORA-2016-f10b67dbd7
(In reply to Fedora Update System from comment #16) > nwchem-6.6.27746-26.fc24 has been pushed to the Fedora 24 testing > repository. If problems still persist, please make note of it in this bug > report. > See https://fedoraproject.org/wiki/QA:Updates_Testing for > instructions on how to install test updates. > You can provide feedback for this update here: > https://bodhi.fedoraproject.org/updates/FEDORA-2016-f10b67dbd7 Doesn't work for me. I recieved the same message: Attempting to read a basis set from a non-existing file: /builddir/build/BUILD/nwchem-6.6/src/basis/libraries/6-311gs
Are you sure the env variables are set: 0. source /etc/profile.d/nwchem.sh&& echo $NWCHEM_BASIS_LIBRARY
Yes: [madchem@desktop ~]$ source /etc/profile.d/nwchem.sh && $NWCHEM_BASIS_LIBRARY bash: /usr/share/nwchem/libraries/:/usr/nwchem/libraries/: No such file or directory And then: [madchem@desktop ~]$ mpiexec -np 4 `which nwchem_openmpi` test.nw ... warning:::::::::::::: from_environment NWCHEM_BASIS_LIBRARY set to: </usr/share/nwchem/libraries/:/usr/nwchem/libraries/> but file does not exist ! using .nwchemrc or compiled library warning:::::::::::::: from_compile NWCHEM_BASIS_LIBRARY is: </builddir/build/BUILD/nwchem-6.6/src/basis/libraries/> but file does not exist or you do not have access to it ! Attempting to read a basis set from a non-existing file: /builddir/build/BUILD/nwchem-6.6/src/basis/libraries/6-31g And: [madchem@desktop ~]$ locate 6-31g /usr/share/nwchem/libraries/6-31g /usr/share/nwchem/libraries/6-31g-blaudeau /usr/share/nwchem/libraries/6-31g3df_3pd /usr/share/nwchem/libraries/6-31gs /usr/share/nwchem/libraries/6-31gs-blaudeau /usr/share/nwchem/libraries/6-31gs_polarization /usr/share/nwchem/libraries/6-31gss /usr/share/nwchem/libraries/6-31gss_polarization /usr/share/nwchem/libraries/m6-31g /usr/share/nwchem/libraries/m6-31gs /usr/share/nwchem/libraries/qmmm_zhang_6-31gs_ecp /usr/share/nwchem/libraries/s6-31g /usr/share/nwchem/libraries/s6-31gs I tried to compile nwchem on my machine. But as I get executable file, it returns SEGFAULT. I'm frustrated with it...
This is the problem: bash: /usr/share/nwchem/libraries/:/usr/nwchem/libraries/: No such file or directory you need: unset NWCHEM_BASIS_LIBRARY unset NWCHEM_NWPW_LIBRARY source /etc/profile.d/nwchem.sh I see the NWCHEM variables must not be prepended, just set to a single path. I fix that at the coming nwchem-6.6.27746-27 build. Look at bug #1356735 - currently the nwchem-6.6.27746-26 executables are broken due to some gfortran 6 flags used during the build.
Oh! Thank you very much!!! It works!
nwchem-6.6.27746-27.fc24 has been submitted as an update to Fedora 24. https://bodhi.fedoraproject.org/updates/FEDORA-2016-96b3062018
nwchem-6.6.27746-27.fc24 has been pushed to the Fedora 24 testing repository. If problems still persist, please make note of it in this bug report. See https://fedoraproject.org/wiki/QA:Updates_Testing for instructions on how to install test updates. You can provide feedback for this update here: https://bodhi.fedoraproject.org/updates/FEDORA-2016-96b3062018
nwchem-6.6.27746-27.fc24 has been pushed to the Fedora 24 stable repository. If problems still persist, please make note of it in this bug report.