Loading examples/USER/mofff/log.17Jan18.hkust1.g++.1→examples/USER/mofff/log.27Nov18.hkust1.g++.1 +6 −4 Original line number Diff line number Diff line LAMMPS (17 Jan 2018) LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task clear using 1 OpenMP thread(s) per MPI task units real boundary p p p atom_style full Loading Loading @@ -119,7 +121,7 @@ special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 # ------------------------ MOF-FF FORCE FIELD END -------------------------- run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -132,13 +134,13 @@ Neighbor list info ... pair build: half/bin/newton/tri stencil: half/bin/3d/newton/tri bin: standard WARNING: Inconsistent image flags (../domain.cpp:786) WARNING: Inconsistent image flags (src/domain.cpp:782) Per MPI rank memory allocation (min/avg/max) = 21.23 | 21.23 | 21.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11833.81 343.7619 -11490.048 -5.8508834 Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads 314.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total Loading examples/USER/mofff/log.17Jan18.hkust1.g++.4→examples/USER/mofff/log.27Nov18.hkust1.g++.4 +8 −6 Original line number Diff line number Diff line LAMMPS (17 Jan 2018) LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task clear using 1 OpenMP thread(s) per MPI task units real boundary p p p atom_style full Loading Loading @@ -119,7 +121,7 @@ special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 # ------------------------ MOF-FF FORCE FIELD END -------------------------- run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -132,13 +134,13 @@ Neighbor list info ... pair build: half/bin/newton/tri stencil: half/bin/3d/newton/tri bin: standard WARNING: Inconsistent image flags (../domain.cpp:786) WARNING: Inconsistent image flags (src/domain.cpp:782) Per MPI rank memory allocation (min/avg/max) = 20.68 | 20.68 | 20.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11833.81 343.7619 -11490.048 -5.8508834 Loop time of 2.20537e-06 on 4 procs for 0 steps with 624 atoms Loop time of 2.01464e-05 on 4 procs for 0 steps with 624 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads 86.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total Loading @@ -149,7 +151,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.205e-06 | | |100.00 Other | | 2.015e-05 | | |100.00 Nlocal: 156 ave 156 max 156 min Histogram: 4 0 0 0 0 0 0 0 0 0 Loading examples/USER/mofff/log.17Jan18.hkust1_long.g++.1→examples/USER/mofff/log.27Nov18.hkust1_long.g++.1 +9 −7 Original line number Diff line number Diff line LAMMPS (17 Jan 2018) LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task clear using 1 OpenMP thread(s) per MPI task units real boundary p p p atom_style full Loading Loading @@ -120,9 +122,9 @@ special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 # ------------------------ MOF-FF FORCE FIELD END -------------------------- run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Ewald initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.267593 estimated absolute RMS force accuracy = 0.000333665 estimated relative force accuracy = 1.00482e-06 Loading @@ -140,13 +142,13 @@ Neighbor list info ... pair build: half/bin/newton/tri stencil: half/bin/3d/newton/tri bin: standard WARNING: Inconsistent image flags (../domain.cpp:786) WARNING: Inconsistent image flags (src/domain.cpp:782) Per MPI rank memory allocation (min/avg/max) = 34.64 | 34.64 | 34.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16541.109 343.7619 -16197.347 -629.64956 Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 atoms Loop time of 1.19209e-06 on 1 procs for 0 steps with 624 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads 167.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total Loading @@ -158,7 +160,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Other | | 1.192e-06 | | |100.00 Nlocal: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading examples/USER/mofff/log.17Jan18.hkust1_long.g++.4→examples/USER/mofff/log.27Nov18.hkust1_long.g++.4 +9 −7 Original line number Diff line number Diff line LAMMPS (17 Jan 2018) LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task clear using 1 OpenMP thread(s) per MPI task units real boundary p p p atom_style full Loading Loading @@ -120,9 +122,9 @@ special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 # ------------------------ MOF-FF FORCE FIELD END -------------------------- run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Ewald initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.267593 estimated absolute RMS force accuracy = 0.000333665 estimated relative force accuracy = 1.00482e-06 Loading @@ -140,13 +142,13 @@ Neighbor list info ... pair build: half/bin/newton/tri stencil: half/bin/3d/newton/tri bin: standard WARNING: Inconsistent image flags (../domain.cpp:786) WARNING: Inconsistent image flags (src/domain.cpp:782) Per MPI rank memory allocation (min/avg/max) = 34.1 | 34.1 | 34.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16541.109 343.7619 -16197.347 -629.64956 Loop time of 6.13928e-06 on 4 procs for 0 steps with 624 atoms Loop time of 2.71797e-05 on 4 procs for 0 steps with 624 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads 84.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total Loading @@ -158,7 +160,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.139e-06 | | |100.00 Other | | 2.718e-05 | | |100.00 Nlocal: 156 ave 156 max 156 min Histogram: 4 0 0 0 0 0 0 0 0 0 Loading Loading
examples/USER/mofff/log.17Jan18.hkust1.g++.1→examples/USER/mofff/log.27Nov18.hkust1.g++.1 +6 −4 Original line number Diff line number Diff line LAMMPS (17 Jan 2018) LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task clear using 1 OpenMP thread(s) per MPI task units real boundary p p p atom_style full Loading Loading @@ -119,7 +121,7 @@ special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 # ------------------------ MOF-FF FORCE FIELD END -------------------------- run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -132,13 +134,13 @@ Neighbor list info ... pair build: half/bin/newton/tri stencil: half/bin/3d/newton/tri bin: standard WARNING: Inconsistent image flags (../domain.cpp:786) WARNING: Inconsistent image flags (src/domain.cpp:782) Per MPI rank memory allocation (min/avg/max) = 21.23 | 21.23 | 21.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11833.81 343.7619 -11490.048 -5.8508834 Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads 314.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total Loading
examples/USER/mofff/log.17Jan18.hkust1.g++.4→examples/USER/mofff/log.27Nov18.hkust1.g++.4 +8 −6 Original line number Diff line number Diff line LAMMPS (17 Jan 2018) LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task clear using 1 OpenMP thread(s) per MPI task units real boundary p p p atom_style full Loading Loading @@ -119,7 +121,7 @@ special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 # ------------------------ MOF-FF FORCE FIELD END -------------------------- run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -132,13 +134,13 @@ Neighbor list info ... pair build: half/bin/newton/tri stencil: half/bin/3d/newton/tri bin: standard WARNING: Inconsistent image flags (../domain.cpp:786) WARNING: Inconsistent image flags (src/domain.cpp:782) Per MPI rank memory allocation (min/avg/max) = 20.68 | 20.68 | 20.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11833.81 343.7619 -11490.048 -5.8508834 Loop time of 2.20537e-06 on 4 procs for 0 steps with 624 atoms Loop time of 2.01464e-05 on 4 procs for 0 steps with 624 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads 86.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total Loading @@ -149,7 +151,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.205e-06 | | |100.00 Other | | 2.015e-05 | | |100.00 Nlocal: 156 ave 156 max 156 min Histogram: 4 0 0 0 0 0 0 0 0 0 Loading
examples/USER/mofff/log.17Jan18.hkust1_long.g++.1→examples/USER/mofff/log.27Nov18.hkust1_long.g++.1 +9 −7 Original line number Diff line number Diff line LAMMPS (17 Jan 2018) LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task clear using 1 OpenMP thread(s) per MPI task units real boundary p p p atom_style full Loading Loading @@ -120,9 +122,9 @@ special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 # ------------------------ MOF-FF FORCE FIELD END -------------------------- run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Ewald initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.267593 estimated absolute RMS force accuracy = 0.000333665 estimated relative force accuracy = 1.00482e-06 Loading @@ -140,13 +142,13 @@ Neighbor list info ... pair build: half/bin/newton/tri stencil: half/bin/3d/newton/tri bin: standard WARNING: Inconsistent image flags (../domain.cpp:786) WARNING: Inconsistent image flags (src/domain.cpp:782) Per MPI rank memory allocation (min/avg/max) = 34.64 | 34.64 | 34.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16541.109 343.7619 -16197.347 -629.64956 Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 atoms Loop time of 1.19209e-06 on 1 procs for 0 steps with 624 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads 167.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total Loading @@ -158,7 +160,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Other | | 1.192e-06 | | |100.00 Nlocal: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading
examples/USER/mofff/log.17Jan18.hkust1_long.g++.4→examples/USER/mofff/log.27Nov18.hkust1_long.g++.4 +9 −7 Original line number Diff line number Diff line LAMMPS (17 Jan 2018) LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task clear using 1 OpenMP thread(s) per MPI task units real boundary p p p atom_style full Loading Loading @@ -120,9 +122,9 @@ special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 # ------------------------ MOF-FF FORCE FIELD END -------------------------- run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Ewald initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.267593 estimated absolute RMS force accuracy = 0.000333665 estimated relative force accuracy = 1.00482e-06 Loading @@ -140,13 +142,13 @@ Neighbor list info ... pair build: half/bin/newton/tri stencil: half/bin/3d/newton/tri bin: standard WARNING: Inconsistent image flags (../domain.cpp:786) WARNING: Inconsistent image flags (src/domain.cpp:782) Per MPI rank memory allocation (min/avg/max) = 34.1 | 34.1 | 34.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16541.109 343.7619 -16197.347 -629.64956 Loop time of 6.13928e-06 on 4 procs for 0 steps with 624 atoms Loop time of 2.71797e-05 on 4 procs for 0 steps with 624 atoms 0.0% CPU use with 4 MPI tasks x no OpenMP threads 84.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total Loading @@ -158,7 +160,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.139e-06 | | |100.00 Other | | 2.718e-05 | | |100.00 Nlocal: 156 ave 156 max 156 min Histogram: 4 0 0 0 0 0 0 0 0 0 Loading
