:-) GROMACS - gmx mdrun, 2020.5-dev-20201210-c995be6239-unknown (-: GROMACS is written by: Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2020.5-dev-20201210-c995be6239-unknown Executable: /home/ubuntu/softwares/gromacs/build/bin/gmx_mpi Data prefix: /home/ubuntu/softwares/gromacs (source tree) Working dir: /home/ubuntu/softwares/gromacs/build/tests/gromacs-regressiontests-release-2020/freeenergy/transformAtoB Command line: gmx_mpi mdrun -notunepme Reading file topol.tpr, VERSION 2020.5-dev-20201210-c995be6239-unknown (single precision) Changing nstlist from 10 to 50, rlist from 0.903 to 1.04 On host ip-***-**-**-*** 1 GPU selected for this run. Mapping of GPU IDs to the 8 GPU tasks in the 8 ranks on this node: PP:0,PP:0,PP:0,PP:0,PP:0,PP:0,PP:0,PP:0 PP tasks will do (non-perturbed) short-ranged and most bonded interactions on the GPU PP task will update and constrain coordinates on the CPU Using 8 MPI processes Using 2 OpenMP threads per MPI process starting mdrun 'Tryptophan Side Chain Analog' 60 steps, 0.1 ps. [ip-***-**-**-***:58600] *** Process received signal *** [ip-***-**-**-***:58600] Signal: Floating point exception (8) [ip-***-**-**-***:58600] Signal code: Floating point overflow (4) [ip-***-**-**-***:58600] Failing at address: 0x7f57ed48cfa3 [ip-***-**-**-***:58601] *** Process received signal *** [ip-***-**-**-***:58601] Signal: Floating point exception (8) [ip-***-**-**-***:58601] Signal code: Floating point overflow (4) [ip-***-**-**-***:58601] Failing at address: 0x7fb798907fa3 [ip-***-**-**-***:58602] *** Process received signal *** [ip-***-**-**-***:58602] Signal: Floating point exception (8) [ip-***-**-**-***:58602] Signal code: Floating point overflow (4) [ip-***-**-**-***:58602] Failing at address: 0x7f553826cfa3 [ip-***-**-**-***:58603] *** Process received signal *** [ip-***-**-**-***:58603] Signal: Floating point exception (8) [ip-***-**-**-***:58603] Signal code: Floating point overflow (4) [ip-***-**-**-***:58603] Failing at address: 0x7fbffe642fa3 [ip-***-**-**-***:58604] *** Process received signal *** [ip-***-**-**-***:58604] Signal: Floating point exception (8) [ip-***-**-**-***:58604] Signal code: Floating point overflow (4) [ip-***-**-**-***:58604] Failing at address: 0x7f9538491fa3 [ip-***-**-**-***:58605] *** Process received signal *** [ip-***-**-**-***:58605] Signal: Floating point exception (8) [ip-***-**-**-***:58605] Signal code: Floating point overflow (4) [ip-***-**-**-***:58605] Failing at address: 0x7f7327b00fa3 [ip-***-**-**-***:58606] *** Process received signal *** [ip-***-**-**-***:58606] Signal: Floating point exception (8) [ip-***-**-**-***:58606] Signal code: Floating point overflow (4) [ip-***-**-**-***:58606] Failing at address: 0x7f13ad502fa3 [ip-***-**-**-***:58599] *** Process received signal *** [ip-***-**-**-***:58606] [ 0] [ip-***-**-**-***:58600] [ 0] [ip-***-**-**-***:58601] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x46210)[0x7fb796bc4210] [ip-***-**-**-***:58602] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x46210)[0x7f5536529210] [ip-***-**-**-***:58602] [ip-***-**-**-***:58603] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x46210)[0x7fbffc8ff210] [ip-***-**-**-***:58604] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x46210)[0x7f953674e210] [ip-***-**-**-***:58604] [ 1] [ip-***-**-**-***:58605] [ip-***-**-**-***:58599] Signal: Floating point exception (8) [ip-***-**-**-***:58599] Signal code: Floating point overflow (4) [ip-***-**-**-***:58599] Failing at address: 0x7fcecb788fa3 [ip-***-**-**-***:58603] [ 1] /lib/x86_64-linux-gnu/libc.so.6(+0x46210)[0x7f13ab7bf210] [ip-***-**-**-***:58606] [ 1] /lib/x86_64-linux-gnu/libc.so.6(+0x46210)[0x7f57eb749210] [ip-***-**-**-***:58600] [ 1] [ip-***-**-**-***:58601] [ 1] [ 1] [ip-***-**-**-***:58599] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x46210)[0x7fcec9a45210] [ip-***-**-**-***:58599] [ 1] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x46210)[0x7f7325dbd210] [ip-***-**-**-***:58605] [ 1] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z12extract_binrP5t_biniiPf+0x6a)[0x7f57ed48cfa3] [ip-***-**-**-***:58600] [ 2] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z12extract_binrP5t_biniiPf+0x6a)[0x7f553826cfa3] [ip-***-**-**-***:58602] [ 2] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z12extract_binrP5t_biniiPf+0x6a)[0x7f9538491fa3] [ip-***-**-**-***:58604] [ 2] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z12extract_binrP5t_biniiPf+0x6a)[0x7fbffe642fa3] [ip-***-**-**-***:58603] [ 2] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z12extract_binrP5t_biniiPf+0x6a)[0x7f13ad502fa3] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z12extract_binrP5t_biniiPf+0x6a)[0x7fb798907fa3] [ip-***-**-**-***:58601] [ 2] [ip-***-**-**-***:58606] [ 2] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z12extract_binrP5t_biniiPf+0x6a)[0x7fcecb788fa3] [ip-***-**-**-***:58599] [ 2] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z12extract_binrP5t_biniiPf+0x6a)[0x7f7327b00fa3] [ip-***-**-**-***:58605] [ 2] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z11global_statPK15gmx_global_statPK9t_commrecP14gmx_enerdata_tPA3_fS8_PfPK10t_inputrecP14gmx_ekindata_tPKN3gmx11ConstraintsEP5t_vcmiS9_Pibi+0xc2f)[0x7f95384b4298] [ip-***-**-**-***:58604] [ 3] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z11global_statPK15gmx_global_statPK9t_commrecP14gmx_enerdata_tPA3_fS8_PfPK10t_inputrecP14gmx_ekindata_tPKN3gmx11ConstraintsEP5t_vcmiS9_Pibi+0xc2f)[0x7fbffe665298] [ip-***-**-**-***:58603] [ 3] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z11global_statPK15gmx_global_statPK9t_commrecP14gmx_enerdata_tPA3_fS8_PfPK10t_inputrecP14gmx_ekindata_tPKN3gmx11ConstraintsEP5t_vcmiS9_Pibi+0xc2f)[0x7f57ed4af298] [ip-***-**-**-***:58600] [ 3] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z11global_statPK15gmx_global_statPK9t_commrecP14gmx_enerdata_tPA3_fS8_PfPK10t_inputrecP14gmx_ekindata_tPKN3gmx11ConstraintsEP5t_vcmiS9_Pibi+0xc2f)[0x7f553828f298] [ip-***-**-**-***:58602] [ 3] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z11global_statPK15gmx_global_statPK9t_commrecP14gmx_enerdata_tPA3_fS8_PfPK10t_inputrecP14gmx_ekindata_tPKN3gmx11ConstraintsEP5t_vcmiS9_Pibi+0xc2f)[0x7fb79892a298] [ip-***-**-**-***:58601] [ 3] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z11global_statPK15gmx_global_statPK9t_commrecP14gmx_enerdata_tPA3_fS8_PfPK10t_inputrecP14gmx_ekindata_tPKN3gmx11ConstraintsEP5t_vcmiS9_Pibi+0xc2f)[0x7f13ad525298] [ip-***-**-**-***:58606] [ 3] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z11global_statPK15gmx_global_statPK9t_commrecP14gmx_enerdata_tPA3_fS8_PfPK10t_inputrecP14gmx_ekindata_tPKN3gmx11ConstraintsEP5t_vcmiS9_Pibi+0xc2f)[0x7fcecb7ab298] [ip-***-**-**-***:58599] [ 3] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z11global_statPK15gmx_global_statPK9t_commrecP14gmx_enerdata_tPA3_fS8_PfPK10t_inputrecP14gmx_ekindata_tPKN3gmx11ConstraintsEP5t_vcmiS9_Pibi+0xc2f)[0x7f7327b23298] [ip-***-**-**-***:58605] [ 3] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z15compute_globalsP15gmx_global_statP9t_commrecPK10t_inputrecP10t_forcerecP14gmx_ekindata_tPA3_KfSC_SC_fPK9t_mdatomsP6t_nrnbP5t_vcmP13gmx_wallcycleP14gmx_enerdata_tPA3_fSP_SP_SP_PfPN3gmx11ConstraintsEPNSR_19SimulationSignallerESC_PiPbi+0x389)[0x7f5538250b1d] [ip-***-**-**-***:58602] [ 4] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z15compute_globalsP15gmx_global_statP9t_commrecPK10t_inputrecP10t_forcerecP14gmx_ekindata_tPA3_KfSC_SC_fPK9t_mdatomsP6t_nrnbP5t_vcmP13gmx_wallcycleP14gmx_enerdata_tPA3_fSP_SP_SP_PfPN3gmx11ConstraintsEPNSR_19SimulationSignallerESC_PiPbi+0x389)[0x7fbffe626b1d] [ip-***-**-**-***:58603] [ 4] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z15compute_globalsP15gmx_global_statP9t_commrecPK10t_inputrecP10t_forcerecP14gmx_ekindata_tPA3_KfSC_SC_fPK9t_mdatomsP6t_nrnbP5t_vcmP13gmx_wallcycleP14gmx_enerdata_tPA3_fSP_SP_SP_PfPN3gmx11ConstraintsEPNSR_19SimulationSignallerESC_PiPbi+0x389)[0x7f57ed470b1d] [ip-***-**-**-***:58600] [ 4] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z15compute_globalsP15gmx_global_statP9t_commrecPK10t_inputrecP10t_forcerecP14gmx_ekindata_tPA3_KfSC_SC_fPK9t_mdatomsP6t_nrnbP5t_vcmP13gmx_wallcycleP14gmx_enerdata_tPA3_fSP_SP_SP_PfPN3gmx11ConstraintsEPNSR_19SimulationSignallerESC_PiPbi+0x389)[0x7f9538475b1d] [ip-***-**-**-***:58604] [ 4] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z15compute_globalsP15gmx_global_statP9t_commrecPK10t_inputrecP10t_forcerecP14gmx_ekindata_tPA3_KfSC_SC_fPK9t_mdatomsP6t_nrnbP5t_vcmP13gmx_wallcycleP14gmx_enerdata_tPA3_fSP_SP_SP_PfPN3gmx11ConstraintsEPNSR_19SimulationSignallerESC_PiPbi+0x389)[0x7fb7988ebb1d] [ip-***-**-**-***:58601] [ 4] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z15compute_globalsP15gmx_global_statP9t_commrecPK10t_inputrecP10t_forcerecP14gmx_ekindata_tPA3_KfSC_SC_fPK9t_mdatomsP6t_nrnbP5t_vcmP13gmx_wallcycleP14gmx_enerdata_tPA3_fSP_SP_SP_PfPN3gmx11ConstraintsEPNSR_19SimulationSignallerESC_PiPbi+0x389)[0x7fcecb76cb1d] [ip-***-**-**-***:58599] [ 4] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z15compute_globalsP15gmx_global_statP9t_commrecPK10t_inputrecP10t_forcerecP14gmx_ekindata_tPA3_KfSC_SC_fPK9t_mdatomsP6t_nrnbP5t_vcmP13gmx_wallcycleP14gmx_enerdata_tPA3_fSP_SP_SP_PfPN3gmx11ConstraintsEPNSR_19SimulationSignallerESC_PiPbi+0x389)[0x7f13ad4e6b1d] [ip-***-**-**-***:58606] [ 4] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_Z15compute_globalsP15gmx_global_statP9t_commrecPK10t_inputrecP10t_forcerecP14gmx_ekindata_tPA3_KfSC_SC_fPK9t_mdatomsP6t_nrnbP5t_vcmP13gmx_wallcycleP14gmx_enerdata_tPA3_fSP_SP_SP_PfPN3gmx11ConstraintsEPNSR_19SimulationSignallerESC_PiPbi+0x389)[0x7f7327ae4b1d] [ip-***-**-**-***:58605] [ 4] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx21ComputeGlobalsElementILNS_23ComputeGlobalsAlgorithmE1EE7computeEljPNS_19SimulationSignallerEbb+0x39c)[0x7f57ed86ffd8] [ip-***-**-**-***:58600] [ 5] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx21ComputeGlobalsElementILNS_23ComputeGlobalsAlgorithmE1EE7computeEljPNS_19SimulationSignallerEbb+0x39c)[0x7f553864ffd8] [ip-***-**-**-***:58602] [ 5] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx21ComputeGlobalsElementILNS_23ComputeGlobalsAlgorithmE1EE7computeEljPNS_19SimulationSignallerEbb+0x39c)[0x7fbffea25fd8] [ip-***-**-**-***:58603] [ 5] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx21ComputeGlobalsElementILNS_23ComputeGlobalsAlgorithmE1EE7computeEljPNS_19SimulationSignallerEbb+0x39c)[0x7f9538874fd8] [ip-***-**-**-***:58604] [ 5] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx21ComputeGlobalsElementILNS_23ComputeGlobalsAlgorithmE1EE7computeEljPNS_19SimulationSignallerEbb+0x39c)[0x7fb798ceafd8] [ip-***-**-**-***:58601] [ 5] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx21ComputeGlobalsElementILNS_23ComputeGlobalsAlgorithmE1EE7computeEljPNS_19SimulationSignallerEbb+0x39c)[0x7fcecbb6bfd8] [ip-***-**-**-***:58599] [ 5] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx21ComputeGlobalsElementILNS_23ComputeGlobalsAlgorithmE1EE7computeEljPNS_19SimulationSignallerEbb+0x39c)[0x7f13ad8e5fd8] [ip-***-**-**-***:58606] [ 5] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx21ComputeGlobalsElementILNS_23ComputeGlobalsAlgorithmE1EE7computeEljPNS_19SimulationSignallerEbb+0x39c)[0x7f7327ee3fd8] [ip-***-**-**-***:58605] [ 5] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZZN3gmx21ComputeGlobalsElementILNS_23ComputeGlobalsAlgorithmE1EE12scheduleTaskEldRKSt10unique_ptrISt8functionIFvS3_IS4_IFvvEESt14default_deleteIS6_EEEES7_ISB_EEENKUlvE0_clEv+0x5b)[0x7f57ed871367] [ip-***-**-**-***:58600] [ 6] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZZN3gmx21ComputeGlobalsElementILNS_23ComputeGlobalsAlgorithmE1EE12scheduleTaskEldRKSt10unique_ptrISt8functionIFvS3_IS4_IFvvEESt14default_deleteIS6_EEEES7_ISB_EEENKUlvE0_clEv+0x5b)[0x7f5538651367] [ip-***-**-**-***:58602] [ 6] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZZN3gmx21ComputeGlobalsElementILNS_23ComputeGlobalsAlgorithmE1EE12scheduleTaskEldRKSt10unique_ptrISt8functionIFvS3_IS4_IFvvEESt14default_deleteIS6_EEEES7_ISB_EEENKUlvE0_clEv+0x5b)[0x7fbffea27367] [ip-***-**-**-***:58603] [ 6] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZZN3gmx21ComputeGlobalsElementILNS_23ComputeGlobalsAlgorithmE1EE12scheduleTaskEldRKSt10unique_ptrISt8functionIFvS3_IS4_IFvvEESt14default_deleteIS6_EEEES7_ISB_EEENKUlvE0_clEv+0x5b)[0x7f9538876367] [ip-***-**-**-***:58604] [ 6] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZZN3gmx21ComputeGlobalsElementILNS_23ComputeGlobalsAlgorithmE1EE12scheduleTaskEldRKSt10unique_ptrISt8functionIFvS3_IS4_IFvvEESt14default_deleteIS6_EEEES7_ISB_EEENKUlvE0_clEv+0x5b)[0x7fb798cec367] [ip-***-**-**-***:58601] [ 6] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZZN3gmx21ComputeGlobalsElementILNS_23ComputeGlobalsAlgorithmE1EE12scheduleTaskEldRKSt10unique_ptrISt8functionIFvS3_IS4_IFvvEESt14default_deleteIS6_EEEES7_ISB_EEENKUlvE0_clEv+0x5b)[0x7fcecbb6d367] [ip-***-**-**-***:58599] [ 6] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZZN3gmx21ComputeGlobalsElementILNS_23ComputeGlobalsAlgorithmE1EE12scheduleTaskEldRKSt10unique_ptrISt8functionIFvS3_IS4_IFvvEESt14default_deleteIS6_EEEES7_ISB_EEENKUlvE0_clEv+0x5b)[0x7f13ad8e7367] [ip-***-**-**-***:58606] [ 6] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZZN3gmx21ComputeGlobalsElementILNS_23ComputeGlobalsAlgorithmE1EE12scheduleTaskEldRKSt10unique_ptrISt8functionIFvS3_IS4_IFvvEESt14default_deleteIS6_EEEES7_ISB_EEENKUlvE0_clEv+0x5b)[0x7f7327ee5367] [ip-***-**-**-***:58605] [ 6] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZNSt17_Function_handlerIFvvEZN3gmx21ComputeGlobalsElementILNS1_23ComputeGlobalsAlgorithmE1EE12scheduleTaskEldRKSt10unique_ptrISt8functionIFvS5_IS6_IS0_ESt14default_deleteIS7_EEEES8_ISC_EEEUlvE0_E9_M_invokeERKSt9_Any_data+0x24)[0x7f57ed873932] [ip-***-**-**-***:58600] [ 7] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZNSt17_Function_handlerIFvvEZN3gmx21ComputeGlobalsElementILNS1_23ComputeGlobalsAlgorithmE1EE12scheduleTaskEldRKSt10unique_ptrISt8functionIFvS5_IS6_IS0_ESt14default_deleteIS7_EEEES8_ISC_EEEUlvE0_E9_M_invokeERKSt9_Any_data+0x24)[0x7f5538653932] [ip-***-**-**-***:58602] [ 7] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZNSt17_Function_handlerIFvvEZN3gmx21ComputeGlobalsElementILNS1_23ComputeGlobalsAlgorithmE1EE12scheduleTaskEldRKSt10unique_ptrISt8functionIFvS5_IS6_IS0_ESt14default_deleteIS7_EEEES8_ISC_EEEUlvE0_E9_M_invokeERKSt9_Any_data+0x24)[0x7fbffea29932] [ip-***-**-**-***:58603] [ 7] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZNSt17_Function_handlerIFvvEZN3gmx21ComputeGlobalsElementILNS1_23ComputeGlobalsAlgorithmE1EE12scheduleTaskEldRKSt10unique_ptrISt8functionIFvS5_IS6_IS0_ESt14default_deleteIS7_EEEES8_ISC_EEEUlvE0_E9_M_invokeERKSt9_Any_data+0x24)[0x7f9538878932] [ip-***-**-**-***:58604] [ 7] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZNSt17_Function_handlerIFvvEZN3gmx21ComputeGlobalsElementILNS1_23ComputeGlobalsAlgorithmE1EE12scheduleTaskEldRKSt10unique_ptrISt8functionIFvS5_IS6_IS0_ESt14default_deleteIS7_EEEES8_ISC_EEEUlvE0_E9_M_invokeERKSt9_Any_data+0x24)[0x7fb798cee932] [ip-***-**-**-***:58601] [ 7] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZNSt17_Function_handlerIFvvEZN3gmx21ComputeGlobalsElementILNS1_23ComputeGlobalsAlgorithmE1EE12scheduleTaskEldRKSt10unique_ptrISt8functionIFvS5_IS6_IS0_ESt14default_deleteIS7_EEEES8_ISC_EEEUlvE0_E9_M_invokeERKSt9_Any_data+0x24)[0x7fcecbb6f932] [ip-***-**-**-***:58599] [ 7] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZNSt17_Function_handlerIFvvEZN3gmx21ComputeGlobalsElementILNS1_23ComputeGlobalsAlgorithmE1EE12scheduleTaskEldRKSt10unique_ptrISt8functionIFvS5_IS6_IS0_ESt14default_deleteIS7_EEEES8_ISC_EEEUlvE0_E9_M_invokeERKSt9_Any_data+0x24)[0x7f7327ee7932] [ip-***-**-**-***:58605] [ 7] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZNSt17_Function_handlerIFvvEZN3gmx21ComputeGlobalsElementILNS1_23ComputeGlobalsAlgorithmE1EE12scheduleTaskEldRKSt10unique_ptrISt8functionIFvS5_IS6_IS0_ESt14default_deleteIS7_EEEES8_ISC_EEEUlvE0_E9_M_invokeERKSt9_Any_data+0x24)[0x7f13ad8e9932] [ip-***-**-**-***:58606] [ 7] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZNKSt8functionIFvvEEclEv+0x36)[0x7f57ed87b170] [ip-***-**-**-***:58600] [ 8] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZNKSt8functionIFvvEEclEv+0x36)[0x7f553865b170] [ip-***-**-**-***:58602] [ 8] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZNKSt8functionIFvvEEclEv+0x36)[0x7fbffea31170] [ip-***-**-**-***:58603] [ 8] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZNKSt8functionIFvvEEclEv+0x36)[0x7f9538880170] [ip-***-**-**-***:58604] [ 8] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZNKSt8functionIFvvEEclEv+0x36)[0x7fb798cf6170] [ip-***-**-**-***:58601] [ 8] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZNKSt8functionIFvvEEclEv+0x36)[0x7fcecbb77170] [ip-***-**-**-***:58599] [ 8] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZNKSt8functionIFvvEEclEv+0x36)[0x7f7327eef170] [ip-***-**-**-***:58605] [ 8] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZNKSt8functionIFvvEEclEv+0x36)[0x7f13ad8f1170] [ip-***-**-**-***:58606] [ 8] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx16ModularSimulator3runEv+0x302)[0x7f95388871cc] [ip-***-**-**-***:58604] [ 9] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx16ModularSimulator3runEv+0x302)[0x7f55386621cc] [ip-***-**-**-***:58602] [ 9] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx16ModularSimulator3runEv+0x302)[0x7fbffea381cc] [ip-***-**-**-***:58603] [ 9] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx16ModularSimulator3runEv+0x302)[0x7f57ed8821cc] [ip-***-**-**-***:58600] [ 9] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx16ModularSimulator3runEv+0x302)[0x7fb798cfd1cc] [ip-***-**-**-***:58601] [ 9] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx16ModularSimulator3runEv+0x302)[0x7fcecbb7e1cc] [ip-***-**-**-***:58599] [ 9] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx16ModularSimulator3runEv+0x302)[0x7f7327ef61cc] [ip-***-**-**-***:58605] [ 9] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx16ModularSimulator3runEv+0x302)[0x7f13ad8f81cc] [ip-***-**-**-***:58606] [ 9] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx8Mdrunner8mdrunnerEv+0x3a4a)[0x7fbffe7a5898] [ip-***-**-**-***:58603] [10] gmx_mpi(+0x17668)[0x5597911bd668] [ip-***-**-**-***:58603] [11] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx8Mdrunner8mdrunnerEv+0x3a4a)[0x7f95385f4898] [ip-***-**-**-***:58604] [10] gmx_mpi(+0x17668)[0x5648d36e6668] [ip-***-**-**-***:58604] [11] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx8Mdrunner8mdrunnerEv+0x3a4a)[0x7f55383cf898] [ip-***-**-**-***:58602] [10] gmx_mpi(+0x17668)[0x5632564cc668] [ip-***-**-**-***:58602] [11] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx8Mdrunner8mdrunnerEv+0x3a4a)[0x7fb798a6a898] [ip-***-**-**-***:58601] [10] gmx_mpi(+0x17668)[0x5587cea8c668] [ip-***-**-**-***:58601] [11] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx8Mdrunner8mdrunnerEv+0x3a4a)[0x7f57ed5ef898] [ip-***-**-**-***:58600] [10] gmx_mpi(+0x17668)[0x55c69838b668] [ip-***-**-**-***:58600] [11] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx8Mdrunner8mdrunnerEv+0x3a4a)[0x7fcecb8eb898] [ip-***-**-**-***:58599] [10] gmx_mpi(+0x17668)[0x5579282b3668] [ip-***-**-**-***:58599] [11] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx8Mdrunner8mdrunnerEv+0x3a4a)[0x7f7327c63898] [ip-***-**-**-***:58605] [10] gmx_mpi(+0x17668)[0x563585379668] [ip-***-**-**-***:58605] [11] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx8Mdrunner8mdrunnerEv+0x3a4a)[0x7f13ad665898] [ip-***-**-**-***:58606] [10] gmx_mpi(+0x17668)[0x55e8fe070668] [ip-***-**-**-***:58606] [11] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(+0x133814f)[0x7f57ecf5f14f] [ip-***-**-**-***:58600] [12] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(+0x133814f)[0x7fbffe11514f] [ip-***-**-**-***:58603] [12] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(+0x133814f)[0x7f5537d3f14f] [ip-***-**-**-***:58602] [12] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(+0x133814f)[0x7fb7983da14f] [ip-***-**-**-***:58601] [12] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(+0x133814f)[0x7f9537f6414f] [ip-***-**-**-***:58604] [12] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(+0x133814f)[0x7fcecb25b14f] [ip-***-**-**-***:58599] [12] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(+0x133814f)[0x7f73275d314f] [ip-***-**-**-***:58605] [12] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx24CommandLineModuleManager3runEiPPc+0x3eb)[0x7f9537f65ec5] [ip-***-**-**-***:58604] [13] gmx_mpi(+0x14ab4)[0x5648d36e3ab4] [ip-***-**-**-***:58604] [14] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx24CommandLineModuleManager3runEiPPc+0x3eb)[0x7f57ecf60ec5] [ip-***-**-**-***:58600] [13] gmx_mpi(+0x14ab4)[0x55c698388ab4] [ip-***-**-**-***:58600] [14] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx24CommandLineModuleManager3runEiPPc+0x3eb)[0x7fb7983dbec5] [ip-***-**-**-***:58601] [13] gmx_mpi(+0x14ab4)[0x5587cea89ab4] [ip-***-**-**-***:58601] [14] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx24CommandLineModuleManager3runEiPPc+0x3eb)[0x7fbffe116ec5] [ip-***-**-**-***:58603] [13] gmx_mpi(+0x14ab4)[0x5597911baab4] [ip-***-**-**-***:58603] [14] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf3)[0x7fbffc8e00b3] [ip-***-**-**-***:58603] [15] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx24CommandLineModuleManager3runEiPPc+0x3eb)[0x7f5537d40ec5] [ip-***-**-**-***:58602] [13] gmx_mpi(+0x14ab4)[0x5632564c9ab4] [ip-***-**-**-***:58602] [14] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf3)[0x7f553650a0b3] [ip-***-**-**-***:58602] [15] /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(+0x133814f)[0x7f13acfd514f] [ip-***-**-**-***:58606] [12] gmx_mpi(+0x1494e)[0x5597911ba94e] [ip-***-**-**-***:58603] *** End of error message *** gmx_mpi(+0x1494e)[0x5632564c994e] [ip-***-**-**-***:58602] *** End of error message *** /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf3)[0x7f953672f0b3] [ip-***-**-**-***:58604] [15] gmx_mpi(+0x1494e)[0x5648d36e394e] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf3)[0x7f57eb72a0b3] [ip-***-**-**-***:58600] [15] gmx_mpi(+0x1494e)[0x55c69838894e] [ip-***-**-**-***:58600] *** End of error message *** /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf3)[0x7fb796ba50b3] [ip-***-**-**-***:58601] [15] gmx_mpi(+0x1494e)[0x5587cea8994e] [ip-***-**-**-***:58601] *** End of error message *** [ip-***-**-**-***:58604] *** End of error message *** /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx24CommandLineModuleManager3runEiPPc+0x3eb)[0x7fcecb25cec5] [ip-***-**-**-***:58599] [13] gmx_mpi(+0x14ab4)[0x5579282b0ab4] [ip-***-**-**-***:58599] [14] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf3)[0x7fcec9a260b3] [ip-***-**-**-***:58599] [15] gmx_mpi(+0x1494e)[0x5579282b094e] [ip-***-**-**-***:58599] *** End of error message *** /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx24CommandLineModuleManager3runEiPPc+0x3eb)[0x7f73275d4ec5] [ip-***-**-**-***:58605] [13] gmx_mpi(+0x14ab4)[0x563585376ab4] [ip-***-**-**-***:58605] [14] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf3)[0x7f7325d9e0b3] [ip-***-**-**-***:58605] [15] gmx_mpi(+0x1494e)[0x56358537694e] [ip-***-**-**-***:58605] *** End of error message *** /home/ubuntu/softwares/gromacs/build/bin/../lib/libgromacs_mpi.so.5(_ZN3gmx24CommandLineModuleManager3runEiPPc+0x3eb)[0x7f13acfd6ec5] [ip-***-**-**-***:58606] [13] gmx_mpi(+0x14ab4)[0x55e8fe06dab4] [ip-***-**-**-***:58606] [14] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf3)[0x7f13ab7a00b3] [ip-***-**-**-***:58606] [15] gmx_mpi(+0x1494e)[0x55e8fe06d94e] [ip-***-**-**-***:58606] *** End of error message *** -------------------------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. -------------------------------------------------------------------------- -------------------------------------------------------------------------- mpiexec noticed that process rank 4 with PID 0 on node ip-***-**-**-*** exited on signal 8 (Floating point exception). --------------------------------------------------------------------------