[gmx-users] Gromacs 2016.3 FLOATING-POINT EXECPTION/DIVIDE-BY_ZERO errors
HI!. My name is Rainer. I am one of the module-/SW-maintainers for the bwHPC-C5-project. "http://www.bwhpc-c5.de/en/index.php"; Since a couple of time we can't run Gromacs 2016.n on our clusters. Here's one of the errors we received from one of the users: I am using Gromacs on BwUniCluster for few months and I performed molecular Dynamics Simulations without any problem until the end of July. Since August, I cannot prepare the input file and if I prepare them elsewhere, the simulation crash although it was the same that the ones which perfectly worked few days before. It seems that I have not such problem smaller systems with less atoms. uc1n997:43275] *** Process received signal *** [uc1n997:43275] Signal: Floating point exception (8) [uc1n997:43275] Signal code: Integer divide-by-zero (1) [uc1n997:43275] Failing at address: 0x42fd74 [uc1n997:43275] [ 0] /usr/lib64/libpthread.so.0(+0xf5e0)[0x2b65e89805e0] [uc1n997:43275] [ 1] gmx_mpi_d(__svml_idiv4_h9+0x64)[0x42fd74] [uc1n997:43275] [ 2] /pfs/data1/software_uc1/bwhpc/common/chem/gromacs/5.1.2-openmpi-1.8-intel-15.0/bin/../lib64/libgromacs_mpi_d.so.1(count_bonded_distances+0x43c)[0x2b65e6b1f72c] [uc1n997:43275] [ 3] /pfs/data1/software_uc1/bwhpc/common/chem/gromacs/5.1.2-openmpi-1.8-intel-15.0/bin/../lib64/libgromacs_mpi_d.so.1(pme_load_estimate+0x20)[0x2b65e6b1ef70] [uc1n997:43275] [ 4] /pfs/data1/software_uc1/bwhpc/common/chem/gromacs/5.1.2-openmpi-1.8-intel-15.0/bin/../lib64/libgromacs_mpi_d.so.1(gmx_grompp+0x257a)[0x2b65e639e84a] [uc1n997:43275] [ 5] /pfs/data1/software_uc1/bwhpc/common/chem/gromacs/5.1.2-openmpi-1.8-intel-15.0/bin/../lib64/libgromacs_mpi_d.so.1(_ZN3gmx24CommandLineModuleManager3runEiPPc+0x267)[0x2b65e6127e97] [uc1n997:43275] [ 6] gmx_mpi_d(main+0xbc)[0x40c13c] [uc1n997:43275] [ 7] /usr/lib64/libc.so.6(__libc_start_main+0xf5)[0x2b65e8baec05] [uc1n997:43275] [ 8] gmx_mpi_d[0x40bfb9] [uc1n997:43275] *** End of error message *** Gromacs 2016.3 was build this way (excerpt): [...] # #(3) Load required modules for build process module load compiler/intel/16.0 module load mpi/openmpi/2.1-intel-16.0 module load numlib/mkl/11.3.4 module load devel/cmake/3.3.2 [...] # double precission cmake -DCMAKE_VERBOSE_MAKEFILE=ON -DGMX_MPI=ON -DGMX_GPU=OFF -DGMX_DOUBLE=ON -DGMX_THREAD_MPI=OFF -DGMX_FFT_LIBRARY=mkl -DMPIEXEC=${MPI_BIN_DIR}/mpirun -DREGRESSIONTEST_DOWNLOAD=OFF -DCMAKE_INSTALL_PREFIX=${TARGET_DIR} make 2>&1 | tee ${LOG_DIR}/make_double.out make install 2>&1 | tee ${LOG_DIR}/make-install_double.out [...] ANY HELP IS MUCH APPRECIATED. Thanx in advance. .-) -- Rainer Rutka University of Konstanz Communication, Information, Media Centre (KIM) * High-Performance-Computing (HPC) * KIM-Support and -Base-Services Room: V511 78457 Konstanz, Germany +49 7531 88-5413 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
[gmx-users] Gromacs 2016.3 FLOATING-POINT EXECPTION/DIVIDE-BY_ZERO errors
HI!. My name is Rainer. I am one of the module-/SW-maintainers for the bwHPC-C5-project. "http://www.bwhpc-c5.de/en/index.php"; Since a couple of time we can't run Gromacs 2016.n on our clusters. Here's one of the errors we received from one of the users: I am using Gromacs on BwUniCluster for few months and I performed molecular Dynamics Simulations without any problem until the end of July. Since August, I cannot prepare the input file and if I prepare them elsewhere, the simulation crash although it was the same that the ones which perfectly worked few days before. It seems that I have not such problem smaller systems with less atoms. uc1n997:43275] *** Process received signal *** [uc1n997:43275] Signal: Floating point exception (8) [uc1n997:43275] Signal code: Integer divide-by-zero (1) [uc1n997:43275] Failing at address: 0x42fd74 [uc1n997:43275] [ 0] /usr/lib64/libpthread.so.0(+0xf5e0)[0x2b65e89805e0] [uc1n997:43275] [ 1] gmx_mpi_d(__svml_idiv4_h9+0x64)[0x42fd74] [uc1n997:43275] [ 2] /pfs/data1/software_uc1/bwhpc/common/chem/gromacs/5.1.2-openmpi-1.8-intel-15.0/bin/../lib64/libgromacs_mpi_d.so.1(count_bonded_distances+0x43c)[0x2b65e6b1f72c] [uc1n997:43275] [ 3] /pfs/data1/software_uc1/bwhpc/common/chem/gromacs/5.1.2-openmpi-1.8-intel-15.0/bin/../lib64/libgromacs_mpi_d.so.1(pme_load_estimate+0x20)[0x2b65e6b1ef70] [uc1n997:43275] [ 4] /pfs/data1/software_uc1/bwhpc/common/chem/gromacs/5.1.2-openmpi-1.8-intel-15.0/bin/../lib64/libgromacs_mpi_d.so.1(gmx_grompp+0x257a)[0x2b65e639e84a] [uc1n997:43275] [ 5] /pfs/data1/software_uc1/bwhpc/common/chem/gromacs/5.1.2-openmpi-1.8-intel-15.0/bin/../lib64/libgromacs_mpi_d.so.1(_ZN3gmx24CommandLineModuleManager3runEiPPc+0x267)[0x2b65e6127e97] [uc1n997:43275] [ 6] gmx_mpi_d(main+0xbc)[0x40c13c] [uc1n997:43275] [ 7] /usr/lib64/libc.so.6(__libc_start_main+0xf5)[0x2b65e8baec05] [uc1n997:43275] [ 8] gmx_mpi_d[0x40bfb9] [uc1n997:43275] *** End of error message *** Gromacs 2016.3 was build this way (excerpt): [...] # #(3) Load required modules for build process module load compiler/intel/16.0 module load mpi/openmpi/2.1-intel-16.0 module load numlib/mkl/11.3.4 module load devel/cmake/3.3.2 [...] # double precission cmake -DCMAKE_VERBOSE_MAKEFILE=ON -DGMX_MPI=ON -DGMX_GPU=OFF -DGMX_DOUBLE=ON -DGMX_THREAD_MPI=OFF -DGMX_FFT_LIBRARY=mkl -DMPIEXEC=${MPI_BIN_DIR}/mpirun -DREGRESSIONTEST_DOWNLOAD=OFF -DCMAKE_INSTALL_PREFIX=${TARGET_DIR} make 2>&1 | tee ${LOG_DIR}/make_double.out make install 2>&1 | tee ${LOG_DIR}/make-install_double.out [...] ANY HELP IS MUCH APPRECIATED. Thanx in advance. .-) -- Rainer Rutka University of Konstanz Communication, Information, Media Centre (KIM) * High-Performance-Computing (HPC) * KIM-Support and -Base-Services Room: V511 78457 Konstanz, Germany +49 7531 88-5413 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Gromacs 2016.3 FLOATING-POINT EXECPTION/DIVIDE-BY_ZERO errors
On 05/09/17 11:54, Rainer Rutka wrote: HI!. My name is Rainer. I am one of the module-/SW-maintainers for the bwHPC-C5-project. "http://www.bwhpc-c5.de/en/index.php"; Since a couple of time we can't run Gromacs 2016.n on our clusters. Here's one of the errors we received from one of the users: I am using Gromacs on BwUniCluster for few months and I performed molecular Dynamics Simulations without any problem until the end of July. Since August, I cannot prepare the input file and if I prepare them elsewhere, the simulation crash although it was the same that the ones which perfectly worked few days before. It seems that I have not such problem smaller systems with less atoms. uc1n997:43275] *** Process received signal *** [uc1n997:43275] Signal: Floating point exception (8) [uc1n997:43275] Signal code: Integer divide-by-zero (1) [uc1n997:43275] Failing at address: 0x42fd74 [uc1n997:43275] [ 0] /usr/lib64/libpthread.so.0(+0xf5e0)[0x2b65e89805e0] [uc1n997:43275] [ 1] gmx_mpi_d(__svml_idiv4_h9+0x64)[0x42fd74] [uc1n997:43275] [ 2] /pfs/data1/software_uc1/bwhpc/common/chem/gromacs/5.1.2-openmpi-1.8-intel-15.0/bin/../lib64/libgromacs_mpi_d.so.1(count_bonded_distances+0x43c)[0x2b65e6b1f72c] [uc1n997:43275] [ 3] /pfs/data1/software_uc1/bwhpc/common/chem/gromacs/5.1.2-openmpi-1.8-intel-15.0/bin/../lib64/libgromacs_mpi_d.so.1(pme_load_estimate+0x20)[0x2b65e6b1ef70] [uc1n997:43275] [ 4] /pfs/data1/software_uc1/bwhpc/common/chem/gromacs/5.1.2-openmpi-1.8-intel-15.0/bin/../lib64/libgromacs_mpi_d.so.1(gmx_grompp+0x257a)[0x2b65e639e84a] [uc1n997:43275] [ 5] /pfs/data1/software_uc1/bwhpc/common/chem/gromacs/5.1.2-openmpi-1.8-intel-15.0/bin/../lib64/libgromacs_mpi_d.so.1(_ZN3gmx24CommandLineModuleManager3runEiPPc+0x267)[0x2b65e6127e97] [uc1n997:43275] [ 6] gmx_mpi_d(main+0xbc)[0x40c13c] [uc1n997:43275] [ 7] /usr/lib64/libc.so.6(__libc_start_main+0xf5)[0x2b65e8baec05] [uc1n997:43275] [ 8] gmx_mpi_d[0x40bfb9] [uc1n997:43275] *** End of error message *** Gromacs 2016.3 was build this way (excerpt): [...] # #(3) Load required modules for build process module load compiler/intel/16.0 module load mpi/openmpi/2.1-intel-16.0 module load numlib/mkl/11.3.4 module load devel/cmake/3.3.2 [...] # double precission cmake -DCMAKE_VERBOSE_MAKEFILE=ON -DGMX_MPI=ON -DGMX_GPU=OFF -DGMX_DOUBLE=ON -DGMX_THREAD_MPI=OFF -DGMX_FFT_LIBRARY=mkl -DMPIEXEC=${MPI_BIN_DIR}/mpirun -DREGRESSIONTEST_DOWNLOAD=OFF -DCMAKE_INSTALL_PREFIX=${TARGET_DIR} make 2>&1 | tee ${LOG_DIR}/make_double.out make install 2>&1 | tee ${LOG_DIR}/make-install_double.out [...] ANY HELP IS MUCH APPRECIATED. Much more information is needed than this. If this system used to work but now it does not anymore than please have the user submit a bug report at http://redmine.gromacs.org Thanx in advance. .-) -- David van der Spoel, Ph.D., Professor of Biology Head of Department, Cell & Molecular Biology, Uppsala University. Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205. http://www.icm.uu.se -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.