diff --git a/examples/wall/log.23Feb23.wall.lepton.g++.1 b/examples/wall/log.23Feb23.wall.lepton.g++.1 index 91fb3a3a53..5d555b2717 100644 --- a/examples/wall/log.23Feb23.wall.lepton.g++.1 +++ b/examples/wall/log.23Feb23.wall.lepton.g++.1 @@ -1,5 +1,4 @@ LAMMPS (8 Feb 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task units real atom_style bond @@ -72,7 +71,6 @@ variable name string wall-harmonic include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -137,14 +135,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes 3 115302.7492 47133.32419 1031.086781 746.8819904 1777.968771 0 4 165817.4572 67782.66799 1482.811029 285.5057515 1768.31678 0 5 194283.6024 79419.02582 1737.367544 25.51012833 1762.877672 0 -Loop time of 5.837e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 7.6828e-05 on 1 procs for 5 steps with 4 atoms variable name string lepton-harmonic include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -209,14 +206,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes 3 115302.7492 47133.32419 1031.086781 746.8819904 1777.968771 0 4 165817.4572 67782.66799 1482.811029 285.5057515 1768.31678 0 5 194283.6024 79419.02582 1737.367544 25.51012833 1762.877672 0 -Loop time of 0.00343046 on 1 procs for 5 steps with 4 atoms +Loop time of 0.00134915 on 1 procs for 5 steps with 4 atoms variable name string bond-harmonic include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -282,14 +278,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes 3 115302.7492 83661.44348 1031.086781 746.8819904 1777.968771 373.4409952 4 165817.4572 98424.89283 1482.811029 285.5057515 1768.31678 142.7528758 5 194283.6024 91313.53086 1737.367544 25.51012833 1762.877672 12.75506417 -Loop time of 6.3996e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 4.6572e-05 on 1 procs for 5 steps with 4 atoms variable name string pair-harmonic include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -354,7 +349,7 @@ Per MPI rank memory allocation (min/avg/max) = 4.43 | 4.43 | 4.43 Mbytes 3 115302.7492 83661.44348 1031.086781 746.8819904 1777.968771 373.4409952 4 165817.4572 98424.89283 1482.811029 285.5057515 1768.31678 142.7528758 5 170540.4005 97560.47089 1525.045619 190.8165235 1715.862142 178.0614593 -Loop time of 5.4513e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 8.4058e-05 on 1 procs for 5 steps with 4 atoms variable eps index 0.02 @@ -363,7 +358,6 @@ variable name string wall-lj126 include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -433,14 +427,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes 4 178259.4975 72868.71081 1594.073105 0 1594.073105 0 5 178259.4975 72868.71081 1594.073105 0 1594.073105 0 WARNING: Bond/angle/dihedral extent > half of periodic box length (src/domain.cpp:936) -Loop time of 5.3398e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 4.3942e-05 on 1 procs for 5 steps with 4 atoms variable name string lepton-lj126 include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -506,14 +499,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes 4 178259.4975 72868.71081 1594.073105 0 1594.073105 0 5 178259.4975 72868.71081 1594.073105 0 1594.073105 0 WARNING: Bond/angle/dihedral extent > half of periodic box length (src/domain.cpp:936) -Loop time of 0.0051554 on 1 procs for 5 steps with 4 atoms +Loop time of 0.00298781 on 1 procs for 5 steps with 4 atoms variable name string pair-lj126 include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -582,7 +574,7 @@ Per MPI rank memory allocation (min/avg/max) = 4.43 | 4.43 | 4.43 Mbytes 4 176007.6835 72778.53677 1573.936415 2.772305717 1576.708721 2.772305717 5 1.132219912e+27 4.628275436e+26 1.012479748e+25 3.761972158e+12 1.012479748e+25 3.761972158e+12 WARNING: Bond/angle/dihedral extent > half of periodic box length (src/domain.cpp:936) -Loop time of 5.4716e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 4.4455e-05 on 1 procs for 5 steps with 4 atoms variable d0 index 20.0 @@ -593,7 +585,6 @@ variable name string wall-morse include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -659,19 +650,18 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes Step Temp Press KinEng PotEng TotEng c_pe 0 0 0 0 -30.02905654 -30.02905654 0 - 1 144.4114716 59.032354 1.291389498 -31.40065042 -30.10926092 0 - 2 471.9742076 192.9330696 4.220596384 -34.53885647 -30.31826008 0 - 3 784.0772455 320.5141877 7.011556 -37.58109301 -30.56953701 0 - 4 961.8950756 393.2023542 8.601679525 -39.34691775 -30.74523823 0 - 5 996.609681 407.3929504 8.91211246 -39.66353245 -30.75141999 0 -Loop time of 4.8727e-05 on 1 procs for 5 steps with 4 atoms + 1 146.0893547 59.71823711 1.30639385 -31.40065042 -30.09425657 0 + 2 485.8091411 198.5884977 4.34431431 -34.55987817 -30.21556386 0 + 3 822.0828974 336.0500941 7.351418888 -37.63613582 -30.28471693 0 + 4 1018.806679 416.4666136 9.110607565 -39.39265114 -30.28204357 0 + 5 1050.331347 429.3532307 9.392514704 -39.63687095 -30.24435625 0 +Loop time of 7.6505e-05 on 1 procs for 5 steps with 4 atoms variable name string lepton-morse include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -736,14 +726,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes 3 822.0828974 336.0500941 7.351418888 -37.63613582 -30.28471693 0 4 1018.806679 416.4666136 9.110607565 -39.39265114 -30.28204357 0 5 1050.331347 429.3532307 9.392514704 -39.63687095 -30.24435625 0 -Loop time of 0.00478609 on 1 procs for 5 steps with 4 atoms +Loop time of 0.00266357 on 1 procs for 5 steps with 4 atoms variable name string bond-morse include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -811,14 +800,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes 3 822.0828974 1456.368913 7.351418888 2.06858205 9.420000938 1.034291025 4 1018.806679 823.4383177 9.110607565 0.3120667313 9.422674297 0.1560333657 5 1050.331347 253.0262957 9.392514704 0.06784692056 9.460361624 0.03392346028 -Loop time of 3.7914e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 0.000120428 on 1 procs for 5 steps with 4 atoms variable name string pair-morse include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -887,7 +875,7 @@ Per MPI rank memory allocation (min/avg/max) = 4.43 | 4.43 | 4.43 Mbytes 3 822.0828974 1456.368913 7.351418888 -37.63613582 -30.28471693 -18.81806791 4 1018.806679 823.4383177 9.110607565 -39.39265114 -30.28204357 -19.69632557 5 1050.331347 253.0262957 9.392514704 -39.63687095 -30.24435625 -19.81843547 -Loop time of 4.2699e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 3.6356e-05 on 1 procs for 5 steps with 4 atoms shell rm -f walltest.restart diff --git a/examples/wall/log.23Feb23.wall.lepton.g++.4 b/examples/wall/log.23Feb23.wall.lepton.g++.4 index ba630cc5d8..7820f2a9ae 100644 --- a/examples/wall/log.23Feb23.wall.lepton.g++.4 +++ b/examples/wall/log.23Feb23.wall.lepton.g++.4 @@ -1,5 +1,4 @@ LAMMPS (8 Feb 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task units real atom_style bond @@ -22,7 +21,7 @@ Created 1 atoms create_atoms 1 single 4.0 0.0 0.0 Created 1 atoms using lattice units in orthogonal box = (-5 -5 -5) to (5 5 5) - create_atoms CPU = 0.001 seconds + create_atoms CPU = 0.000 seconds create_atoms 1 single -5.0 0.0 0.0 Created 1 atoms using lattice units in orthogonal box = (-5 -5 -5) to (5 5 5) @@ -48,7 +47,7 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 3 = max # of special neighbors - special bonds CPU = 0.000 seconds + special bonds CPU = 0.001 seconds group move id 1:2 2 atoms in group move @@ -72,7 +71,6 @@ variable name string wall-harmonic include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -137,14 +135,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.379 | 4.559 Mbytes 3 115302.7492 47133.32419 1031.086781 746.8819904 1777.968771 0 4 165817.4572 67782.66799 1482.811029 285.5057515 1768.31678 0 5 194283.6024 79419.02582 1737.367544 25.51012833 1762.877672 0 -Loop time of 0.000225045 on 4 procs for 5 steps with 4 atoms +Loop time of 0.000266179 on 4 procs for 5 steps with 4 atoms variable name string lepton-harmonic include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -209,14 +206,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.379 | 4.559 Mbytes 3 115302.7492 47133.32419 1031.086781 746.8819904 1777.968771 0 4 165817.4572 67782.66799 1482.811029 285.5057515 1768.31678 0 5 194283.6024 79419.02582 1737.367544 25.51012833 1762.877672 0 -Loop time of 0.00491331 on 4 procs for 5 steps with 4 atoms +Loop time of 0.00230794 on 4 procs for 5 steps with 4 atoms variable name string bond-harmonic include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -282,14 +278,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.379 | 4.559 Mbytes 3 115302.7492 83661.44348 1031.086781 746.8819904 1777.968771 373.4409952 4 165817.4572 98424.89283 1482.811029 285.5057515 1768.31678 142.7528758 5 194283.6024 91313.53086 1737.367544 25.51012833 1762.877672 12.75506417 -Loop time of 0.000214841 on 4 procs for 5 steps with 4 atoms +Loop time of 0.000358068 on 4 procs for 5 steps with 4 atoms variable name string pair-harmonic include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -354,7 +349,7 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.38 | 4.56 Mbytes 3 115302.7492 83661.44348 1031.086781 746.8819904 1777.968771 373.4409952 4 165817.4572 98424.89283 1482.811029 285.5057515 1768.31678 142.7528758 5 170540.4005 97560.47089 1525.045619 190.8165235 1715.862142 178.0614593 -Loop time of 0.000212697 on 4 procs for 5 steps with 4 atoms +Loop time of 0.000341881 on 4 procs for 5 steps with 4 atoms variable eps index 0.02 @@ -363,7 +358,6 @@ variable name string wall-lj126 include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -433,14 +427,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.379 | 4.559 Mbytes 4 178259.4975 72868.71081 1594.073105 0 1594.073105 0 5 178259.4975 72868.71081 1594.073105 0 1594.073105 0 WARNING: Bond/angle/dihedral extent > half of periodic box length (src/domain.cpp:936) -Loop time of 0.000207412 on 4 procs for 5 steps with 4 atoms +Loop time of 0.000345376 on 4 procs for 5 steps with 4 atoms variable name string lepton-lj126 include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -506,14 +499,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.379 | 4.559 Mbytes 4 178259.4975 72868.71081 1594.073105 0 1594.073105 0 5 178259.4975 72868.71081 1594.073105 0 1594.073105 0 WARNING: Bond/angle/dihedral extent > half of periodic box length (src/domain.cpp:936) -Loop time of 0.00958101 on 4 procs for 5 steps with 4 atoms +Loop time of 0.00332789 on 4 procs for 5 steps with 4 atoms variable name string pair-lj126 include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -582,7 +574,7 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.38 | 4.56 Mbytes 4 176007.6835 72778.53677 1573.936415 2.772305717 1576.708721 2.772305717 5 1.132219912e+27 4.628275436e+26 1.012479748e+25 3.761972158e+12 1.012479748e+25 3.761972158e+12 WARNING: Bond/angle/dihedral extent > half of periodic box length (src/domain.cpp:936) -Loop time of 0.00016574 on 4 procs for 5 steps with 4 atoms +Loop time of 0.000404238 on 4 procs for 5 steps with 4 atoms variable d0 index 20.0 @@ -593,7 +585,6 @@ variable name string wall-morse include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -659,19 +650,18 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.379 | 4.559 Mbytes Step Temp Press KinEng PotEng TotEng c_pe 0 0 0 0 -30.02905654 -30.02905654 0 - 1 144.4114716 59.032354 1.291389498 -31.40065042 -30.10926092 0 - 2 471.9742076 192.9330696 4.220596384 -34.53885647 -30.31826008 0 - 3 784.0772455 320.5141877 7.011556 -37.58109301 -30.56953701 0 - 4 961.8950756 393.2023542 8.601679525 -39.34691775 -30.74523823 0 - 5 996.609681 407.3929504 8.91211246 -39.66353245 -30.75141999 0 -Loop time of 0.000162994 on 4 procs for 5 steps with 4 atoms + 1 146.0893547 59.71823711 1.30639385 -31.40065042 -30.09425657 0 + 2 485.8091411 198.5884977 4.34431431 -34.55987817 -30.21556386 0 + 3 822.0828974 336.0500941 7.351418888 -37.63613582 -30.28471693 0 + 4 1018.806679 416.4666136 9.110607565 -39.39265114 -30.28204357 0 + 5 1050.331347 429.3532307 9.392514704 -39.63687095 -30.24435625 0 +Loop time of 0.000748817 on 4 procs for 5 steps with 4 atoms variable name string lepton-morse include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -736,14 +726,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.379 | 4.559 Mbytes 3 822.0828974 336.0500941 7.351418888 -37.63613582 -30.28471693 0 4 1018.806679 416.4666136 9.110607565 -39.39265114 -30.28204357 0 5 1050.331347 429.3532307 9.392514704 -39.63687095 -30.24435625 0 -Loop time of 0.00780516 on 4 procs for 5 steps with 4 atoms +Loop time of 0.00347272 on 4 procs for 5 steps with 4 atoms variable name string bond-morse include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -762,7 +751,7 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 3 = max # of special neighbors - special bonds CPU = 0.000 seconds + special bonds CPU = 0.001 seconds read_restart CPU = 0.001 seconds # log ${name}.log @@ -811,14 +800,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.379 | 4.559 Mbytes 3 822.0828974 1456.368913 7.351418888 2.06858205 9.420000938 1.034291025 4 1018.806679 823.4383177 9.110607565 0.3120667313 9.422674297 0.1560333657 5 1050.331347 253.0262957 9.392514704 0.06784692056 9.460361624 0.03392346028 -Loop time of 0.000141974 on 4 procs for 5 steps with 4 atoms +Loop time of 0.000859458 on 4 procs for 5 steps with 4 atoms variable name string pair-morse include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -887,7 +875,7 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.38 | 4.56 Mbytes 3 822.0828974 1456.368913 7.351418888 -37.63613582 -30.28471693 -18.81806791 4 1018.806679 823.4383177 9.110607565 -39.39265114 -30.28204357 -19.69632557 5 1050.331347 253.0262957 9.392514704 -39.63687095 -30.24435625 -19.81843547 -Loop time of 0.000196232 on 4 procs for 5 steps with 4 atoms +Loop time of 0.00029769 on 4 procs for 5 steps with 4 atoms shell rm -f walltest.restart diff --git a/examples/wall/log.23Feb23.wall.table.g++.1 b/examples/wall/log.23Feb23.wall.table.g++.1 index c03bc61f23..f734be7403 100644 --- a/examples/wall/log.23Feb23.wall.table.g++.1 +++ b/examples/wall/log.23Feb23.wall.table.g++.1 @@ -1,5 +1,4 @@ LAMMPS (8 Feb 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task units real atom_style bond @@ -22,7 +21,7 @@ Created 1 atoms create_atoms 1 single 4.0 0.0 0.0 Created 1 atoms using lattice units in orthogonal box = (-5 -5 -5) to (5 5 5) - create_atoms CPU = 0.000 seconds + create_atoms CPU = 0.001 seconds create_atoms 1 single -5.0 0.0 0.0 Created 1 atoms using lattice units in orthogonal box = (-5 -5 -5) to (5 5 5) @@ -72,7 +71,6 @@ variable name string wall-harmonic include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -137,14 +135,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes 3 115302.7492 47133.32419 1031.086781 746.8819904 1777.968771 0 4 165817.4572 67782.66799 1482.811029 285.5057515 1768.31678 0 5 194283.6024 79419.02582 1737.367544 25.51012833 1762.877672 0 -Loop time of 7.7442e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 4.6507e-05 on 1 procs for 5 steps with 4 atoms variable name string table-harmonic include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -211,14 +208,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes 3 115302.7492 47133.32419 1031.086781 746.8824148 1777.969196 0 4 165817.4572 67782.66799 1482.811029 285.5061521 1768.317181 0 5 194283.6024 79419.02582 1737.367544 25.51090543 1762.878449 0 -Loop time of 7.9176e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 5.7549e-05 on 1 procs for 5 steps with 4 atoms variable name string spline-harmonic include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -285,14 +281,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes 3 115302.7492 47133.32419 1031.086781 746.8819904 1777.968771 0 4 165817.4572 67782.66799 1482.811029 285.5057515 1768.31678 0 5 194283.6024 79419.02582 1737.367544 25.51012833 1762.877672 0 -Loop time of 7.4164e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 7.285e-05 on 1 procs for 5 steps with 4 atoms variable name string bond-harmonic include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -358,14 +353,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes 3 115302.7492 83661.44348 1031.086781 746.8819904 1777.968771 373.4409952 4 165817.4572 98424.89283 1482.811029 285.5057515 1768.31678 142.7528758 5 194283.6024 91313.53086 1737.367544 25.51012833 1762.877672 12.75506417 -Loop time of 7.4638e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 4.5844e-05 on 1 procs for 5 steps with 4 atoms variable name string pair-harmonic include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -430,7 +424,7 @@ Per MPI rank memory allocation (min/avg/max) = 4.43 | 4.43 | 4.43 Mbytes 3 115302.7492 83661.44348 1031.086781 746.8819904 1777.968771 373.4409952 4 165817.4572 98424.89283 1482.811029 285.5057515 1768.31678 142.7528758 5 170540.4005 97560.47089 1525.045619 190.8165235 1715.862142 178.0614593 -Loop time of 7.6049e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 4.6409e-05 on 1 procs for 5 steps with 4 atoms variable eps index 0.02 @@ -439,7 +433,6 @@ variable name string wall-lj126 include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -509,14 +502,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes 4 178259.4975 72868.71081 1594.073105 0 1594.073105 0 5 178259.4975 72868.71081 1594.073105 0 1594.073105 0 WARNING: Bond/angle/dihedral extent > half of periodic box length (src/domain.cpp:936) -Loop time of 6.7788e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 4.3816e-05 on 1 procs for 5 steps with 4 atoms variable name string table-lj126 include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -588,14 +580,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes 4 178318.0722 72892.6549 1594.596905 0 1594.596905 0 5 178318.0722 72892.6549 1594.596905 0 1594.596905 0 WARNING: Bond/angle/dihedral extent > half of periodic box length (src/domain.cpp:936) -Loop time of 7.0625e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 4.2027e-05 on 1 procs for 5 steps with 4 atoms variable name string spline-lj126 include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -667,14 +658,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes 4 162012.2554 66227.18201 1448.783278 0 1448.783278 0 5 162012.2554 66227.18201 1448.783278 0 1448.783278 0 WARNING: Bond/angle/dihedral extent > half of periodic box length (src/domain.cpp:936) -Loop time of 7.8628e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 7.5223e-05 on 1 procs for 5 steps with 4 atoms variable name string pair-lj126 include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -743,7 +733,7 @@ Per MPI rank memory allocation (min/avg/max) = 4.43 | 4.43 | 4.43 Mbytes 4 176007.6835 72778.53677 1573.936415 2.772305717 1576.708721 2.772305717 5 1.132219912e+27 4.628275436e+26 1.012479748e+25 3.761972158e+12 1.012479748e+25 3.761972158e+12 WARNING: Bond/angle/dihedral extent > half of periodic box length (src/domain.cpp:936) -Loop time of 5.1616e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 8.0904e-05 on 1 procs for 5 steps with 4 atoms variable d0 index 20.0 @@ -754,7 +744,6 @@ variable name string wall-morse include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -820,19 +809,18 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes Step Temp Press KinEng PotEng TotEng c_pe 0 0 0 0 -30.02905654 -30.02905654 0 - 1 144.4114716 59.032354 1.291389498 -31.40065042 -30.10926092 0 - 2 471.9742076 192.9330696 4.220596384 -34.53885647 -30.31826008 0 - 3 784.0772455 320.5141877 7.011556 -37.58109301 -30.56953701 0 - 4 961.8950756 393.2023542 8.601679525 -39.34691775 -30.74523823 0 - 5 996.609681 407.3929504 8.91211246 -39.66353245 -30.75141999 0 -Loop time of 3.8086e-05 on 1 procs for 5 steps with 4 atoms + 1 146.0893547 59.71823711 1.30639385 -31.40065042 -30.09425657 0 + 2 485.8091411 198.5884977 4.34431431 -34.55987817 -30.21556386 0 + 3 822.0828974 336.0500941 7.351418888 -37.63613582 -30.28471693 0 + 4 1018.806679 416.4666136 9.110607565 -39.39265114 -30.28204357 0 + 5 1050.331347 429.3532307 9.392514704 -39.63687095 -30.24435625 0 +Loop time of 7.721e-05 on 1 procs for 5 steps with 4 atoms variable name string table-morse include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -899,14 +887,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes 3 822.1558136 336.0799007 7.352070936 -37.63533573 -30.28326479 0 4 1018.904947 416.5067832 9.111486314 -39.39200056 -30.28051425 0 5 1050.436268 429.3961205 9.393452958 -39.63643565 -30.24298269 0 -Loop time of 3.7571e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 5.4273e-05 on 1 procs for 5 steps with 4 atoms variable name string spline-morse include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -973,14 +960,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes 3 822.0828818 336.0500877 7.351418748 -37.63613601 -30.28471726 0 4 1018.80666 416.4666056 9.110607389 -39.39265128 -30.28204389 0 5 1050.331328 429.353223 9.392514534 -39.63687099 -30.24435645 0 -Loop time of 4.1369e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 3.4052e-05 on 1 procs for 5 steps with 4 atoms variable name string bond-morse include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -1000,7 +986,7 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-4 neighbors 3 = max # of special neighbors special bonds CPU = 0.000 seconds - read_restart CPU = 0.001 seconds + read_restart CPU = 0.000 seconds # log ${name}.log compute ea move pe/atom @@ -1048,14 +1034,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes 3 822.0828974 1456.368913 7.351418888 2.06858205 9.420000938 1.034291025 4 1018.806679 823.4383177 9.110607565 0.3120667313 9.422674297 0.1560333657 5 1050.331347 253.0262957 9.392514704 0.06784692056 9.460361624 0.03392346028 -Loop time of 5.8418e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 7.2553e-05 on 1 procs for 5 steps with 4 atoms variable name string pair-morse include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -1124,7 +1109,7 @@ Per MPI rank memory allocation (min/avg/max) = 4.43 | 4.43 | 4.43 Mbytes 3 822.0828974 1456.368913 7.351418888 -37.63613582 -30.28471693 -18.81806791 4 1018.806679 823.4383177 9.110607565 -39.39265114 -30.28204357 -19.69632557 5 1050.331347 253.0262957 9.392514704 -39.63687095 -30.24435625 -19.81843547 -Loop time of 6.2323e-05 on 1 procs for 5 steps with 4 atoms +Loop time of 4.2481e-05 on 1 procs for 5 steps with 4 atoms shell rm -f walltest.restart diff --git a/examples/wall/log.23Feb23.wall.table.g++.4 b/examples/wall/log.23Feb23.wall.table.g++.4 index d8329f739e..8b0e9e0902 100644 --- a/examples/wall/log.23Feb23.wall.table.g++.4 +++ b/examples/wall/log.23Feb23.wall.table.g++.4 @@ -1,5 +1,4 @@ LAMMPS (8 Feb 2023) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task units real atom_style bond @@ -48,7 +47,7 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 3 = max # of special neighbors - special bonds CPU = 0.000 seconds + special bonds CPU = 0.001 seconds group move id 1:2 2 atoms in group move @@ -72,7 +71,6 @@ variable name string wall-harmonic include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -103,7 +101,7 @@ Finding 1-2 1-3 1-4 neighbors ... special bond factors coul: 1 1 1 1 = max # of 1-2 neighbors 3 = max # of special neighbors - special bonds CPU = 0.000 seconds + special bonds CPU = 0.001 seconds thermo_style custom step temp press ke pe etotal c_pe thermo 1 @@ -137,14 +135,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.379 | 4.559 Mbytes 3 115302.7492 47133.32419 1031.086781 746.8819904 1777.968771 0 4 165817.4572 67782.66799 1482.811029 285.5057515 1768.31678 0 5 194283.6024 79419.02582 1737.367544 25.51012833 1762.877672 0 -Loop time of 0.000226889 on 4 procs for 5 steps with 4 atoms +Loop time of 0.000766029 on 4 procs for 5 steps with 4 atoms variable name string table-harmonic include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -211,14 +208,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.379 | 4.559 Mbytes 3 115302.7492 47133.32419 1031.086781 746.8824148 1777.969196 0 4 165817.4572 67782.66799 1482.811029 285.5061521 1768.317181 0 5 194283.6024 79419.02582 1737.367544 25.51090543 1762.878449 0 -Loop time of 0.000222504 on 4 procs for 5 steps with 4 atoms +Loop time of 0.000395044 on 4 procs for 5 steps with 4 atoms variable name string spline-harmonic include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -285,14 +281,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.379 | 4.559 Mbytes 3 115302.7492 47133.32419 1031.086781 746.8819904 1777.968771 0 4 165817.4572 67782.66799 1482.811029 285.5057515 1768.31678 0 5 194283.6024 79419.02582 1737.367544 25.51012833 1762.877672 0 -Loop time of 0.000211631 on 4 procs for 5 steps with 4 atoms +Loop time of 0.00033613 on 4 procs for 5 steps with 4 atoms variable name string bond-harmonic include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -358,14 +353,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.379 | 4.559 Mbytes 3 115302.7492 83661.44348 1031.086781 746.8819904 1777.968771 373.4409952 4 165817.4572 98424.89283 1482.811029 285.5057515 1768.31678 142.7528758 5 194283.6024 91313.53086 1737.367544 25.51012833 1762.877672 12.75506417 -Loop time of 0.00017705 on 4 procs for 5 steps with 4 atoms +Loop time of 0.000380067 on 4 procs for 5 steps with 4 atoms variable name string pair-harmonic include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -430,7 +424,7 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.38 | 4.56 Mbytes 3 115302.7492 83661.44348 1031.086781 746.8819904 1777.968771 373.4409952 4 165817.4572 98424.89283 1482.811029 285.5057515 1768.31678 142.7528758 5 170540.4005 97560.47089 1525.045619 190.8165235 1715.862142 178.0614593 -Loop time of 0.000186388 on 4 procs for 5 steps with 4 atoms +Loop time of 0.000337009 on 4 procs for 5 steps with 4 atoms variable eps index 0.02 @@ -439,7 +433,6 @@ variable name string wall-lj126 include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -509,14 +502,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.379 | 4.559 Mbytes 4 178259.4975 72868.71081 1594.073105 0 1594.073105 0 5 178259.4975 72868.71081 1594.073105 0 1594.073105 0 WARNING: Bond/angle/dihedral extent > half of periodic box length (src/domain.cpp:936) -Loop time of 0.000258277 on 4 procs for 5 steps with 4 atoms +Loop time of 0.000404521 on 4 procs for 5 steps with 4 atoms variable name string table-lj126 include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -588,14 +580,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.379 | 4.559 Mbytes 4 178318.0722 72892.6549 1594.596905 0 1594.596905 0 5 178318.0722 72892.6549 1594.596905 0 1594.596905 0 WARNING: Bond/angle/dihedral extent > half of periodic box length (src/domain.cpp:936) -Loop time of 0.000230164 on 4 procs for 5 steps with 4 atoms +Loop time of 0.000334746 on 4 procs for 5 steps with 4 atoms variable name string spline-lj126 include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -667,14 +658,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.379 | 4.559 Mbytes 4 162012.2554 66227.18201 1448.783278 0 1448.783278 0 5 162012.2554 66227.18201 1448.783278 0 1448.783278 0 WARNING: Bond/angle/dihedral extent > half of periodic box length (src/domain.cpp:936) -Loop time of 0.000182437 on 4 procs for 5 steps with 4 atoms +Loop time of 0.000345529 on 4 procs for 5 steps with 4 atoms variable name string pair-lj126 include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -743,7 +733,7 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.38 | 4.56 Mbytes 4 176007.6835 72778.53677 1573.936415 2.772305717 1576.708721 2.772305717 5 1.132219912e+27 4.628275436e+26 1.012479748e+25 3.761972158e+12 1.012479748e+25 3.761972158e+12 WARNING: Bond/angle/dihedral extent > half of periodic box length (src/domain.cpp:936) -Loop time of 0.000170205 on 4 procs for 5 steps with 4 atoms +Loop time of 0.000315196 on 4 procs for 5 steps with 4 atoms variable d0 index 20.0 @@ -754,7 +744,6 @@ variable name string wall-morse include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -820,19 +809,18 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.379 | 4.559 Mbytes Step Temp Press KinEng PotEng TotEng c_pe 0 0 0 0 -30.02905654 -30.02905654 0 - 1 144.4114716 59.032354 1.291389498 -31.40065042 -30.10926092 0 - 2 471.9742076 192.9330696 4.220596384 -34.53885647 -30.31826008 0 - 3 784.0772455 320.5141877 7.011556 -37.58109301 -30.56953701 0 - 4 961.8950756 393.2023542 8.601679525 -39.34691775 -30.74523823 0 - 5 996.609681 407.3929504 8.91211246 -39.66353245 -30.75141999 0 -Loop time of 0.000141964 on 4 procs for 5 steps with 4 atoms + 1 146.0893547 59.71823711 1.30639385 -31.40065042 -30.09425657 0 + 2 485.8091411 198.5884977 4.34431431 -34.55987817 -30.21556386 0 + 3 822.0828974 336.0500941 7.351418888 -37.63613582 -30.28471693 0 + 4 1018.806679 416.4666136 9.110607565 -39.39265114 -30.28204357 0 + 5 1050.331347 429.3532307 9.392514704 -39.63687095 -30.24435625 0 +Loop time of 0.000711295 on 4 procs for 5 steps with 4 atoms variable name string table-morse include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -899,14 +887,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.379 | 4.559 Mbytes 3 822.1558136 336.0799007 7.352070936 -37.63533573 -30.28326479 0 4 1018.904947 416.5067832 9.111486314 -39.39200056 -30.28051425 0 5 1050.436268 429.3961205 9.393452958 -39.63643565 -30.24298269 0 -Loop time of 0.000146935 on 4 procs for 5 steps with 4 atoms +Loop time of 0.000302153 on 4 procs for 5 steps with 4 atoms variable name string spline-morse include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -973,14 +960,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.379 | 4.559 Mbytes 3 822.0828818 336.0500877 7.351418748 -37.63613601 -30.28471726 0 4 1018.80666 416.4666056 9.110607389 -39.39265128 -30.28204389 0 5 1050.331328 429.353223 9.392514534 -39.63687099 -30.24435645 0 -Loop time of 0.000143113 on 4 procs for 5 steps with 4 atoms +Loop time of 0.000295181 on 4 procs for 5 steps with 4 atoms variable name string bond-morse include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -1048,14 +1034,13 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.379 | 4.559 Mbytes 3 822.0828974 1456.368913 7.351418888 2.06858205 9.420000938 1.034291025 4 1018.806679 823.4383177 9.110607565 0.3120667313 9.422674297 0.1560333657 5 1050.331347 253.0262957 9.392514704 0.06784692056 9.460361624 0.03392346028 -Loop time of 0.000130547 on 4 procs for 5 steps with 4 atoms +Loop time of 0.000710295 on 4 procs for 5 steps with 4 atoms variable name string pair-morse include wall.inc clear -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task read_restart walltest.restart Reading restart file ... @@ -1124,7 +1109,7 @@ Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.38 | 4.56 Mbytes 3 822.0828974 1456.368913 7.351418888 -37.63613582 -30.28471693 -18.81806791 4 1018.806679 823.4383177 9.110607565 -39.39265114 -30.28204357 -19.69632557 5 1050.331347 253.0262957 9.392514704 -39.63687095 -30.24435625 -19.81843547 -Loop time of 0.000136551 on 4 procs for 5 steps with 4 atoms +Loop time of 0.000297435 on 4 procs for 5 steps with 4 atoms shell rm -f walltest.restart diff --git a/src/fix_wall_morse.cpp b/src/fix_wall_morse.cpp index 7ec3ed2ab5..6c5eee885d 100644 --- a/src/fix_wall_morse.cpp +++ b/src/fix_wall_morse.cpp @@ -71,7 +71,7 @@ void FixWallMorse::wall_particle(int m, int which, double coord) } double dr = delta - sigma[m]; double dexp = exp(-alpha[m] * dr); - fwall = side * coeff1[m] * (dexp * dexp - dexp) / delta; + fwall = side * coeff1[m] * (dexp * dexp - dexp); ewall[0] += epsilon[m] * (dexp * dexp - 2.0 * dexp) - offset[m]; f[i][dim] -= fwall; ewall[m + 1] += fwall;