From ec9b2d0b7b9e7b8c4e21f88d2425e5278e30522c Mon Sep 17 00:00:00 2001 From: rjones Date: Sun, 1 Sep 2013 08:07:49 +0000 Subject: [PATCH 01/10] ATC version 2.0, date: Sep1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10707 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/USER-ATC/svn_add.stdout | 6 ++++++ src/USER-ATC/svn_commit.stdout | 3 +++ 2 files changed, 9 insertions(+) create mode 100644 src/USER-ATC/svn_add.stdout create mode 100644 src/USER-ATC/svn_commit.stdout diff --git a/src/USER-ATC/svn_add.stdout b/src/USER-ATC/svn_add.stdout new file mode 100644 index 0000000000..c0372df2c3 --- /dev/null +++ b/src/USER-ATC/svn_add.stdout @@ -0,0 +1,6 @@ +svn: warning: 'Install.sh' is already under version control +svn: warning: 'README' is already under version control +svn: warning: 'fix_atc.cpp' is already under version control +svn: warning: 'fix_atc.h' is already under version control +A svn_add.stdout +A svn_commit.stdout diff --git a/src/USER-ATC/svn_commit.stdout b/src/USER-ATC/svn_commit.stdout new file mode 100644 index 0000000000..3da0badeb4 --- /dev/null +++ b/src/USER-ATC/svn_commit.stdout @@ -0,0 +1,3 @@ +Adding USER-ATC/svn_add.stdout +Adding USER-ATC/svn_commit.stdout +Transmitting file data .. \ No newline at end of file From 2b9171177d50f5c45431cea756fec23f317794f1 Mon Sep 17 00:00:00 2001 From: rjones Date: Sun, 1 Sep 2013 08:07:51 +0000 Subject: [PATCH 02/10] ATC version 2.0, date: Sep1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10708 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- lib/atc/ATC_Error.h | 1 + 1 file changed, 1 insertion(+) diff --git a/lib/atc/ATC_Error.h b/lib/atc/ATC_Error.h index fc356dbec8..91d3b4dcff 100644 --- a/lib/atc/ATC_Error.h +++ b/lib/atc/ATC_Error.h @@ -17,6 +17,7 @@ #define HACK(l,m) + namespace ATC { /** * @class ATC_Error From 5302074b3f8ebbbd4489c35f2e91c847a949ab15 Mon Sep 17 00:00:00 2001 From: rjones Date: Sun, 1 Sep 2013 08:07:54 +0000 Subject: [PATCH 03/10] ATC version 2.0, date: Sep1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10709 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- .../USER/atc/cauchy_born/cb_biaxial.screen | 74 +- examples/USER/atc/cauchy_born/cb_shear.screen | 74 +- .../USER/atc/cauchy_born/cb_unistrain.screen | 162 +- .../atc/cauchy_born/cb_unistrain_eam.screen | 32 +- .../cb_unistrain_eam_linear.screen | 32 +- .../cauchy_born/cb_unistrain_linear.screen | 32 +- .../USER/atc/cauchy_born/cb_volumetric.screen | 74 +- .../USER/atc/cauchy_born/flying_cube.screen | 24 +- .../USER/atc/cauchy_born/ftcb_constV.screen | 26 +- .../USER/atc/cauchy_born/read_xref.screen | 12 +- .../drift_diffusion/convective_pulse.screen | 30 +- .../drift_diffusion/ddm_schrodinger.screen | 2 +- .../atc/drift_diffusion/finite_well.screen | 2 +- .../atc/drift_diffusion/no_atoms_ddm.screen | 34 +- .../drift_diffusion/null_material_ddm.screen | 30 +- .../drift_diffusion/poisson1d_noatoms.screen | 12 +- .../drift_diffusion/poisson2d_noatoms.screen | 2 +- .../schrodinger-poisson2d_Jconstraint.screen | 292 +-- .../schrodinger-poisson2d_convective.screen | 2 +- .../schrodinger-poisson2d_noatoms.screen | 2 +- examples/USER/atc/elastic/bar1d.screen | 26 +- examples/USER/atc/elastic/bar1d_damped.screen | 246 +- examples/USER/atc/elastic/bar1d_flux.screen | 26 +- .../USER/atc/elastic/bar1d_frac_step.screen | 26 +- .../USER/atc/elastic/bar1d_ghost_flux.screen | 26 +- .../atc/elastic/bar1d_thermo_elastic.screen | 12 +- .../USER/atc/elastic/cnt_electrostatic.screen | 2014 ++++++++--------- .../atc/elastic/cnt_electrostatic2.screen | 22 +- .../USER/atc/elastic/cnt_fixed_charge.screen | 22 +- examples/USER/atc/elastic/eam_energy.screen | 76 +- .../USER/atc/elastic/electron_density.screen | 42 +- .../atc/elastic/electrostatic_bending.screen | 74 +- .../elastic/electrostatic_bending_dos.screen | 36 +- examples/USER/atc/elastic/no_atoms.screen | 70 +- examples/USER/atc/elastic/no_atoms_cb.screen | 76 +- .../atc/elastic/no_atoms_cb_linear.screen | 70 +- examples/USER/atc/fluids/bar1d_fluids.screen | 256 +-- examples/USER/atc/fluids/concentration.screen | 2 +- .../atc/fluids/conducting_interface.screen | 2 +- .../atc/fluids/dielectric_interface.screen | 2 +- examples/USER/atc/fluids/double_layer.screen | 16 +- .../atc/fluids/liquid_electrostatic.screen | 32 +- examples/USER/atc/fluids/opp_force.screen | 16 +- examples/USER/atc/fluids/poisson.screen | 62 +- examples/USER/atc/fluids/shear_flow.screen | 28 +- .../USER/atc/fluids/shear_no_atoms.screen | 10 +- examples/USER/atc/hardy/consistency.screen | 200 +- .../atc/hardy/eam_kernel_convergence.screen | 602 ++--- .../USER/atc/hardy/eam_unistrain_cell.screen | 22 +- .../USER/atc/hardy/eam_unistrain_mesh.screen | 22 +- .../atc/hardy/eam_unistrain_qcylinder.screen | 22 +- .../atc/hardy/eam_unistrain_qsphere.screen | 22 +- .../USER/atc/hardy/eam_unistrain_step.screen | 22 +- .../USER/atc/hardy/eam_volume_stretch.screen | 22 +- examples/USER/atc/hardy/eshelby_static.screen | 224 +- examples/USER/atc/hardy/nvt.screen | 12 +- .../USER/atc/mesh/gaussianIC1d_hex.screen | 14 +- .../USER/atc/mesh/gaussianIC2d_hex.screen | 24 +- .../mesh/gaussianIC2d_hex20_uniform.screen | 12 +- .../mesh/gaussianIC2d_hex27_uniform.screen | 12 +- .../atc/mesh/gaussianIC2d_hex_uniform.screen | 163 +- .../USER/atc/mesh/gaussianIC2d_tet.screen | 12 +- examples/USER/atc/mesh/kernel2d_hex.screen | 16 +- examples/USER/atc/mesh/kernel2d_tet.screen | 16 +- examples/USER/atc/mesh/mesh2d_tet.screen | 16 +- examples/USER/atc/mesh/semicircle.screen | 30 +- .../USER/atc/molecule/harmonic_bonds.screen | 16 +- examples/USER/atc/molecule/polarize.screen | 22 +- .../USER/atc/molecule/quartic_bonds.screen | 16 +- examples/USER/atc/molecule/water.screen | 22 +- examples/USER/atc/svn_add.stdout | 12 + examples/USER/atc/svn_commit.stdout | 89 + examples/USER/atc/thermal/bar1d.screen | 434 ++-- .../USER/atc/thermal/bar1d_all_atoms.screen | 84 +- .../USER/atc/thermal/bar1d_combined.screen | 172 +- examples/USER/atc/thermal/bar1d_flux.screen | 294 +-- .../USER/atc/thermal/bar1d_frac_step.screen | 226 +- examples/USER/atc/thermal/bar1d_hoover.screen | 124 +- .../USER/atc/thermal/bar1d_interpolate.screen | 246 +- examples/USER/atc/thermal/bar1d_lumped.screen | 262 +-- examples/USER/atc/thermal/no_atoms.screen | 428 ++-- .../USER/atc/two_temperature/bar1d_ttm.screen | 14 +- .../USER/atc/two_temperature/cutout.screen | 82 +- .../atc/two_temperature/gaussianIC_ttm.screen | 14 +- .../USER/atc/two_temperature/no_atoms.screen | 146 +- .../USER/atc/two_temperature/restart.screen | 38 +- .../two_temperature/uniform_exchange.screen | 26 +- .../two_temperature/uniform_heating.screen | 54 +- 88 files changed, 4300 insertions(+), 4246 deletions(-) create mode 100644 examples/USER/atc/svn_add.stdout create mode 100644 examples/USER/atc/svn_commit.stdout diff --git a/examples/USER/atc/cauchy_born/cb_biaxial.screen b/examples/USER/atc/cauchy_born/cb_biaxial.screen index f6d0116eab..2f99e72850 100644 --- a/examples/USER/atc/cauchy_born/cb_biaxial.screen +++ b/examples/USER/atc/cauchy_born/cb_biaxial.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic variable lattice_constant equal 5.256227487 @@ -74,7 +74,7 @@ Memory usage per processor = 23.7277 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 0 0 -4.8909909e-07 -4.8909886e-07 -4.8910238e-07 3.8880943e-13 -1.7762988e-12 -1.6027127e-12 0 -871.99483 1 1 0 -4.8909976e-07 -4.8909976e-07 -4.8910453e-07 5.2088849e-13 -1.9469417e-12 -1.714206e-12 0 -871.99483 1 -Loop time of 0.00487196 on 4 procs for 1 steps with 432 atoms +Loop time of 0.00512052 on 4 procs for 1 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance @@ -85,11 +85,11 @@ Minimization stats: Final line search alpha, max atom move = 1 1.59178e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00400937 (82.2946) +Pair time (%) = 0.00403851 (78.8693) Neigh time (%) = 0 (0) -Comm time (%) = 0.000626504 (12.8594) +Comm time (%) = 0.000856876 (16.7342) Outpt time (%) = 0 (0) -Other time (%) = 0.000236094 (4.84597) +Other time (%) = 0.000225127 (4.39656) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -111,13 +111,13 @@ Memory usage per processor = 23.0409 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 1 0 -4.8909914e-07 -4.8909896e-07 -4.8910453e-07 -2.1357027e-14 -1.8692798e-12 -1.5977131e-12 0 -871.99483 1 2 0 -4.8909914e-07 -4.8909896e-07 -4.8910453e-07 -2.1357027e-14 -1.8692798e-12 -1.5977131e-12 0 -871.99483 1 -Loop time of 0.103781 on 4 procs for 1 steps with 432 atoms +Loop time of 0.112994 on 4 procs for 1 steps with 432 atoms -Pair time (%) = 0.00134903 (1.29988) +Pair time (%) = 0.00135452 (1.19875) Neigh time (%) = 0 (0) -Comm time (%) = 0.000217974 (0.210033) -Outpt time (%) = 0.000301063 (0.290095) -Other time (%) = 0.101913 (98.2) +Comm time (%) = 0.000260293 (0.230361) +Outpt time (%) = 0.000591516 (0.523494) +Other time (%) = 0.110788 (98.0474) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -158,7 +158,7 @@ Memory usage per processor = 23.7277 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 2 1 -91.357902 91.748981 5.9495117 4.4461448e-13 -1.151199e-12 -1.6213907e-12 0.005 -871.8904 1 4 1 -91.357902 91.748981 5.9495117 1.1843442e-13 -1.1753736e-12 2.0631862e-13 0.005 -871.8904 1 -Loop time of 0.00772023 on 4 procs for 2 steps with 432 atoms +Loop time of 0.00762445 on 4 procs for 2 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance @@ -169,11 +169,11 @@ Minimization stats: Final line search alpha, max atom move = 1 1.97412e-14 Iterations, force evaluations = 2 4 -Pair time (%) = 0.00637615 (82.5901) +Pair time (%) = 0.00648111 (85.0043) Neigh time (%) = 0 (0) -Comm time (%) = 0.000853419 (11.0543) +Comm time (%) = 0.000829577 (10.8805) Outpt time (%) = 0 (0) -Other time (%) = 0.000490665 (6.35558) +Other time (%) = 0.000313759 (4.11517) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -195,13 +195,13 @@ Memory usage per processor = 23.0409 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 4 1 -91.357902 91.748981 5.9495117 3.2472389e-13 -1.1753736e-12 2.21851e-13 0.005 -871.8904 1 5 1 -91.357902 91.748981 5.9495117 3.2472389e-13 -1.1753736e-12 2.21851e-13 0.005 -871.8904 1 -Loop time of 0.107659 on 4 procs for 1 steps with 432 atoms +Loop time of 0.117523 on 4 procs for 1 steps with 432 atoms -Pair time (%) = 0.00135696 (1.26042) +Pair time (%) = 0.00136477 (1.16128) Neigh time (%) = 0 (0) -Comm time (%) = 0.000223637 (0.207726) -Outpt time (%) = 0.00361413 (3.357) -Other time (%) = 0.102465 (95.1749) +Comm time (%) = 0.000315309 (0.268296) +Outpt time (%) = 0.00367075 (3.12344) +Other time (%) = 0.112172 (95.447) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -242,7 +242,7 @@ Memory usage per processor = 23.7277 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 5 2 -171.87971 184.21354 24.007425 2.4269349e-13 3.1283039e-12 2.293625e-12 0.010025 -871.15868 1 7 2 -171.87971 184.21354 24.007425 -1.0629975e-12 1.690591e-12 2.2967994e-12 0.010025 -871.15868 1 -Loop time of 0.00760603 on 4 procs for 2 steps with 432 atoms +Loop time of 0.00757968 on 4 procs for 2 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance @@ -253,11 +253,11 @@ Minimization stats: Final line search alpha, max atom move = 1 2.52853e-14 Iterations, force evaluations = 2 4 -Pair time (%) = 0.00624537 (82.1108) +Pair time (%) = 0.00633496 (83.5782) Neigh time (%) = 0 (0) -Comm time (%) = 0.000924885 (12.1599) +Comm time (%) = 0.00088197 (11.636) Outpt time (%) = 0 (0) -Other time (%) = 0.00043577 (5.72926) +Other time (%) = 0.000362754 (4.78587) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -279,13 +279,13 @@ Memory usage per processor = 23.0409 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 7 2 -171.87971 184.21354 24.007425 -3.1622962e-13 1.6206953e-12 2.2890332e-12 0.010025 -871.15868 1 8 2 -171.87971 184.21354 24.007425 -3.1622962e-13 1.6206953e-12 2.2890332e-12 0.010025 -871.15868 1 -Loop time of 0.106776 on 4 procs for 1 steps with 432 atoms +Loop time of 0.114526 on 4 procs for 1 steps with 432 atoms -Pair time (%) = 0.00135279 (1.26694) +Pair time (%) = 0.00134146 (1.17132) Neigh time (%) = 0 (0) -Comm time (%) = 0.00023371 (0.218878) -Outpt time (%) = 0.00372851 (3.49189) -Other time (%) = 0.101461 (95.0223) +Comm time (%) = 0.000257552 (0.224885) +Outpt time (%) = 0.00364625 (3.18378) +Other time (%) = 0.109281 (95.42) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -326,7 +326,7 @@ Memory usage per processor = 23.7277 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 8 3 -256.21626 277.50951 57.50796 -1.4695091e-13 4.1657011e-13 7.7445306e-13 0.015075125 -870.22745 1 11 3 -256.21626 277.50951 57.50796 -7.7055184e-13 3.5561707e-14 -1.2297109e-12 0.015075125 -870.22745 1 -Loop time of 0.0100781 on 4 procs for 3 steps with 432 atoms +Loop time of 0.0105235 on 4 procs for 3 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance @@ -337,11 +337,11 @@ Minimization stats: Final line search alpha, max atom move = 1 2.3731e-14 Iterations, force evaluations = 3 6 -Pair time (%) = 0.00844342 (83.7796) +Pair time (%) = 0.00857157 (81.4517) Neigh time (%) = 0 (0) -Comm time (%) = 0.00117421 (11.6511) +Comm time (%) = 0.00147575 (14.0234) Outpt time (%) = 0 (0) -Other time (%) = 0.000460505 (4.56935) +Other time (%) = 0.000476182 (4.52494) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -363,13 +363,13 @@ Memory usage per processor = 23.0409 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 11 3 -256.21626 277.50951 57.50796 -2.5822588e-13 -1.5082689e-13 -1.3384375e-12 0.015075125 -870.22745 1 12 3 -256.21626 277.50951 57.50796 -2.5822588e-13 -1.5082689e-13 -1.3384375e-12 0.015075125 -870.22745 1 -Loop time of 0.110126 on 4 procs for 1 steps with 432 atoms +Loop time of 0.115736 on 4 procs for 1 steps with 432 atoms -Pair time (%) = 0.00132722 (1.20518) +Pair time (%) = 0.00132596 (1.14568) Neigh time (%) = 0 (0) -Comm time (%) = 0.000204682 (0.185863) -Outpt time (%) = 0.00370532 (3.36463) -Other time (%) = 0.104888 (95.2443) +Comm time (%) = 0.00026691 (0.230619) +Outpt time (%) = 0.00371403 (3.20905) +Other time (%) = 0.110429 (95.4147) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/cauchy_born/cb_shear.screen b/examples/USER/atc/cauchy_born/cb_shear.screen index f34a463536..71e42a7b30 100644 --- a/examples/USER/atc/cauchy_born/cb_shear.screen +++ b/examples/USER/atc/cauchy_born/cb_shear.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal atom_style atomic variable lattice_constant equal 4.08 @@ -78,7 +78,7 @@ Memory usage per processor = 23.608 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 0 0 8.2990138e-10 8.090598e-10 1.2401824e-09 -2.047237e-10 -1.675329e-10 -2.052466e-10 0 -1697.76 0 0 0 2 0 1.4564068e-09 1.4626573e-09 1.5311855e-09 1.91865e-11 2.9536813e-11 -6.2429255e-12 0 -1697.76 0 0 0 -Loop time of 0.00196111 on 4 procs for 2 steps with 432 atoms +Loop time of 0.00183105 on 4 procs for 2 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance @@ -89,11 +89,11 @@ Minimization stats: Final line search alpha, max atom move = 1 5.59344e-14 Iterations, force evaluations = 2 4 -Pair time (%) = 0.00122106 (62.2637) +Pair time (%) = 0.00122535 (66.9206) Neigh time (%) = 0 (0) -Comm time (%) = 0.000472903 (24.114) +Comm time (%) = 0.000386775 (21.123) Outpt time (%) = 0 (0) -Other time (%) = 0.000267148 (13.6223) +Other time (%) = 0.000218928 (11.9564) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -115,13 +115,13 @@ Memory usage per processor = 22.9213 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 2 0 1.1686684e-09 1.1704144e-09 1.1818848e-09 -7.0034742e-11 -2.0734576e-10 -2.246665e-10 0 -1697.76 0 0 0 3 0 1.3913827e-09 1.417767e-09 1.507396e-09 1.3580144e-11 6.6948897e-11 3.137377e-13 0 -1697.76 0 0 0 -Loop time of 0.0195831 on 4 procs for 1 steps with 432 atoms +Loop time of 0.0191327 on 4 procs for 1 steps with 432 atoms -Pair time (%) = 0.000263453 (1.34531) +Pair time (%) = 0.000261724 (1.36794) Neigh time (%) = 0 (0) -Comm time (%) = 0.000127554 (0.651347) -Outpt time (%) = 0.000147462 (0.753006) -Other time (%) = 0.0190446 (97.2503) +Comm time (%) = 0.000138581 (0.724315) +Outpt time (%) = 0.000174522 (0.912169) +Other time (%) = 0.0185578 (96.9956) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -157,7 +157,7 @@ Memory usage per processor = 23.608 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 3 1 6.886337 10.047566 -1.1516625 -2346.5185 -2.2571381e-10 -2.3527902e-10 0.00020424837 -1697.7555 0.0204 0 0 8 1 6.886337 10.047566 -1.1516625 -2346.5185 -2.9823269e-11 1.6162796e-11 0.00020424837 -1697.7555 0.0204 0 0 -Loop time of 0.00527811 on 4 procs for 5 steps with 432 atoms +Loop time of 0.00383186 on 4 procs for 5 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance @@ -168,11 +168,11 @@ Minimization stats: Final line search alpha, max atom move = 1 6.33382e-14 Iterations, force evaluations = 5 10 -Pair time (%) = 0.00253195 (47.9707) +Pair time (%) = 0.00254309 (66.367) Neigh time (%) = 0 (0) -Comm time (%) = 0.000792146 (15.0081) +Comm time (%) = 0.00077039 (20.1048) Outpt time (%) = 0 (0) -Other time (%) = 0.00195402 (37.0212) +Other time (%) = 0.000518382 (13.5282) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -194,13 +194,13 @@ Memory usage per processor = 22.9213 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 8 1 6.886337 10.047566 -1.1516625 -2346.5185 -1.3329305e-10 -1.817966e-10 0.00020424837 -1697.7555 0.0204 0 0 9 1 6.886337 10.047566 -1.1516625 -2346.5185 -1.153706e-11 6.5233191e-11 0.00020424837 -1697.7555 0.0204 0 0 -Loop time of 0.0221498 on 4 procs for 1 steps with 432 atoms +Loop time of 0.0221808 on 4 procs for 1 steps with 432 atoms -Pair time (%) = 0.000262737 (1.18618) +Pair time (%) = 0.000268757 (1.21167) Neigh time (%) = 0 (0) -Comm time (%) = 8.57711e-05 (0.387232) -Outpt time (%) = 0.00226408 (10.2217) -Other time (%) = 0.0195372 (88.2049) +Comm time (%) = 0.000102341 (0.461395) +Outpt time (%) = 0.00232071 (10.4627) +Other time (%) = 0.019489 (87.8643) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -236,7 +236,7 @@ Memory usage per processor = 23.608 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 9 2 27.545381 40.190743 -4.6066242 -4693.1379 -1.3165313e-10 -1.7366821e-10 0.00040849673 -1697.7421 0.0408 0 0 13 2 27.545381 40.190743 -4.6066242 -4693.1379 -2.0177729e-11 5.6927478e-11 0.00040849673 -1697.7421 0.0408 0 0 -Loop time of 0.00313926 on 4 procs for 4 steps with 432 atoms +Loop time of 0.00312275 on 4 procs for 4 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance @@ -247,11 +247,11 @@ Minimization stats: Final line search alpha, max atom move = 1 6.87297e-14 Iterations, force evaluations = 4 8 -Pair time (%) = 0.00208008 (66.2603) +Pair time (%) = 0.00211573 (67.7521) Neigh time (%) = 0 (0) -Comm time (%) = 0.000633419 (20.1773) +Comm time (%) = 0.000591516 (18.9422) Outpt time (%) = 0 (0) -Other time (%) = 0.000425756 (13.5623) +Other time (%) = 0.000415504 (13.3057) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -273,13 +273,13 @@ Memory usage per processor = 22.9213 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 13 2 27.545381 40.190743 -4.6066242 -4693.1379 -1.1765618e-10 -1.586376e-10 0.00040849673 -1697.7421 0.0408 0 0 14 2 27.545381 40.190743 -4.6066242 -4693.1379 -3.767429e-11 6.1228867e-11 0.00040849673 -1697.7421 0.0408 0 0 -Loop time of 0.0225627 on 4 procs for 1 steps with 432 atoms +Loop time of 0.0225732 on 4 procs for 1 steps with 432 atoms -Pair time (%) = 0.000272751 (1.20886) +Pair time (%) = 0.000268519 (1.18955) Neigh time (%) = 0 (0) -Comm time (%) = 0.000102282 (0.453322) -Outpt time (%) = 0.00245351 (10.8742) -Other time (%) = 0.0197341 (87.4636) +Comm time (%) = 8.98838e-05 (0.398188) +Outpt time (%) = 0.00227594 (10.0825) +Other time (%) = 0.0199389 (88.3298) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -315,7 +315,7 @@ Memory usage per processor = 23.608 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 14 3 61.977233 90.430962 -10.364808 -7039.9591 -1.4718693e-10 -1.6595966e-10 0.0006127451 -1697.7197 0.0612 0 0 18 3 61.977233 90.430962 -10.364808 -7039.9591 -9.9031986e-12 6.1389525e-11 0.0006127451 -1697.7197 0.0612 0 0 -Loop time of 0.00311947 on 4 procs for 4 steps with 432 atoms +Loop time of 0.0029906 on 4 procs for 4 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance @@ -326,11 +326,11 @@ Minimization stats: Final line search alpha, max atom move = 1 6.86812e-14 Iterations, force evaluations = 4 8 -Pair time (%) = 0.00208604 (66.8718) +Pair time (%) = 0.00209922 (70.1937) Neigh time (%) = 0 (0) -Comm time (%) = 0.000576317 (18.4749) +Comm time (%) = 0.000570774 (19.0856) Outpt time (%) = 0 (0) -Other time (%) = 0.000457108 (14.6534) +Other time (%) = 0.000320613 (10.7207) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -352,13 +352,13 @@ Memory usage per processor = 22.9213 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 18 3 61.977233 90.430962 -10.364808 -7039.9591 -5.2551822e-11 -1.5970613e-10 0.0006127451 -1697.7197 0.0612 0 0 19 3 61.977233 90.430962 -10.364808 -7039.9591 -1.697518e-12 6.6900396e-11 0.0006127451 -1697.7197 0.0612 0 0 -Loop time of 0.0221996 on 4 procs for 1 steps with 432 atoms +Loop time of 0.0220599 on 4 procs for 1 steps with 432 atoms -Pair time (%) = 0.00026077 (1.17466) +Pair time (%) = 0.000261307 (1.18453) Neigh time (%) = 0 (0) -Comm time (%) = 9.17912e-05 (0.413482) -Outpt time (%) = 0.0023787 (10.7151) -Other time (%) = 0.0194683 (87.6968) +Comm time (%) = 9.43542e-05 (0.427718) +Outpt time (%) = 0.00232553 (10.5419) +Other time (%) = 0.0193787 (87.8458) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/cauchy_born/cb_unistrain.screen b/examples/USER/atc/cauchy_born/cb_unistrain.screen index d2acb30f52..129c8f3610 100644 --- a/examples/USER/atc/cauchy_born/cb_unistrain.screen +++ b/examples/USER/atc/cauchy_born/cb_unistrain.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic # create domain @@ -8,21 +8,6 @@ region BOX block -8 8 -2 2 -2 2 boundary f p p create_box 1 BOX Created orthogonal box = (-42.0498 -10.5125 -10.5125) to (42.0498 10.5125 10.5125) -terminate called after throwing an instance of 'terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:33578] *** Process received signal *** -terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:33579] *** Process received signal *** -[pharsalus:33579] Signal: Aborted (6) -[pharsalus:33579] Signal code: (-6) -terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:33580] *** Process received signal *** -[pharsalus:33580] Signal: Aborted (6) -[pharsalus:33580] Signal code: (-6) -[pharsalus:33578] Signal: Aborted (6) -[pharsalus:33578] Signal code: (-6) - ATC: P1, ERROR: elastic_deformation_gradient is not a valid field - ATC: P2, ERROR: elastic_deformation_gradient is not a valid field - ATC: P3, ERROR: elastic_deformation_gradient is not a valid field 4 by 1 by 1 MPI processor grid # create atoms region MD block -7 7 -2 2 -2 2 @@ -47,6 +32,8 @@ fix AtC internal atc field Ar_CauchyBorn.mat ATC: constructing shape function field estimate with parameter file Ar_CauchyBorn.mat ATC: version 2.0 ATC: peratom PE compute created with ID: 3 + ATC: P1, ERROR: elastic_deformation_gradient is not a valid field + ATC: P3, ERROR: elastic_deformation_gradient is not a valid field fix_modify AtC mesh create 8 1 1 BOX f p p ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements fix_modify AtC fields none @@ -55,70 +42,83 @@ fix_modify AtC fields add internal_energy stress cauchy_born_energy cauchy_bor fix_modify AtC gradients add displacement fix_modify AtC fields add elastic_deformation_gradient ATC: P0, ERROR: elastic_deformation_gradient is not a valid field -ATC::ATC_Error' -[pharsalus:33577] *** Process received signal *** -[pharsalus:33577] Signal: Aborted (6) -[pharsalus:33577] Signal code: (-6) -[pharsalus:33579] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:33580] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:33580] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:33580] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:33580] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:33580] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:33580] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:33580] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:33580] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x694a60] -[pharsalus:33580] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bcc29] -[pharsalus:33580] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79e68b] -[pharsalus:33580] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] -[pharsalus:33580] [11] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] -[pharsalus:33580] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:33580] [13] ../../../lmp_openmpi() [0x53a009] -[pharsalus:33580] *** End of error message *** -[pharsalus:33578] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:33578] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:33578] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:33578] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:33578] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:33578] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:33578] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:33578] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x694a60] -[pharsalus:33578] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bcc29] -[pharsalus:33578] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79e68b] -[pharsalus:33578] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] -[pharsalus:33578] [11] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] -[pharsalus:33578] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:33578] [13] ../../../lmp_openmpi() [0x53a009] -[pharsalus:33578] *** End of error message *** -[pharsalus:33579] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:33579] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:33579] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:33579] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:33579] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:33579] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:33579] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x694a60] -[pharsalus:33579] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bcc29] -[pharsalus:33579] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79e68b] -[pharsalus:33579] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] -[pharsalus:33579] [11] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] -[pharsalus:33579] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:33579] [13] ../../../lmp_openmpi() [0x53a009] -[pharsalus:33579] *** End of error message *** -[pharsalus:33577] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:33577] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:33577] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:33577] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:33577] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:33577] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:33577] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:33577] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x694a60] -[pharsalus:33577] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bcc29] -[pharsalus:33577] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79e68b] -[pharsalus:33577] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] -[pharsalus:33577] [11] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] -[pharsalus:33577] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:33577] [13] ../../../lmp_openmpi() [0x53a009] -[pharsalus:33577] *** End of error message *** +terminate called after throwing an instance of 'ATC::ATC_Error' +[pharsalus:01453] *** Process received signal *** +[pharsalus:01453] Signal: Aborted (6) +[pharsalus:01453] Signal code: (-6) +terminate called after throwing an instance of 'ATC::ATC_Error' +[pharsalus:01450] *** Process received signal *** +terminate called after throwing an instance of 'ATC::ATC_Error' +[pharsalus:01451] *** Process received signal *** +[pharsalus:01450] Signal: Aborted (6) +[pharsalus:01450] Signal code: (-6) +[pharsalus:01451] Signal: Aborted (6) +[pharsalus:01451] Signal code: (-6) + ATC: P2, ERROR: elastic_deformation_gradient is not a valid field +terminate called after throwing an instance of 'ATC::ATC_Error' +[pharsalus:01452] *** Process received signal *** +[pharsalus:01452] Signal: Aborted (6) +[pharsalus:01452] Signal code: (-6) +[pharsalus:01453] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:01453] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:01453] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:01453] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:01453] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:01453] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:01453] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:01453] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x697000] +[pharsalus:01453] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] +[pharsalus:01453] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] +[pharsalus:01453] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] +[pharsalus:01453] [11] ../../../lmp_openmpi(main+0x49) [0x7af929] +[pharsalus:01453] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:01453] [13] ../../../lmp_openmpi() [0x53b429] +[pharsalus:01453] *** End of error message *** +[pharsalus:01450] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:01450] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:01450] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:01450] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:01450] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:01450] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:01450] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:01450] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x697000] +[pharsalus:01450] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] +[pharsalus:01450] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] +[pharsalus:01450] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] +[pharsalus:01450] [11] ../../../lmp_openmpi(main+0x49) [0x7af929] +[pharsalus:01450] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:01450] [13] ../../../lmp_openmpi() [0x53b429] +[pharsalus:01450] *** End of error message *** +[pharsalus:01451] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:01451] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:01451] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:01451] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:01451] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:01451] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:01451] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:01451] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x697000] +[pharsalus:01451] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] +[pharsalus:01451] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] +[pharsalus:01451] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] +[pharsalus:01451] [11] ../../../lmp_openmpi(main+0x49) [0x7af929] +[pharsalus:01451] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:01451] [13] ../../../lmp_openmpi() [0x53b429] +[pharsalus:01451] *** End of error message *** +[pharsalus:01452] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:01452] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:01452] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:01452] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:01452] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:01452] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:01452] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:01452] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x697000] +[pharsalus:01452] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] +[pharsalus:01452] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] +[pharsalus:01452] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] +[pharsalus:01452] [11] ../../../lmp_openmpi(main+0x49) [0x7af929] +[pharsalus:01452] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:01452] [13] ../../../lmp_openmpi() [0x53b429] +[pharsalus:01452] *** End of error message *** -------------------------------------------------------------------------- -mpirun noticed that process rank 1 with PID 33578 on node pharsalus exited on signal 6 (Aborted). +mpirun noticed that process rank 3 with PID 1453 on node pharsalus exited on signal 6 (Aborted). -------------------------------------------------------------------------- diff --git a/examples/USER/atc/cauchy_born/cb_unistrain_eam.screen b/examples/USER/atc/cauchy_born/cb_unistrain_eam.screen index 3ae144342b..c0c0c607ac 100644 --- a/examples/USER/atc/cauchy_born/cb_unistrain_eam.screen +++ b/examples/USER/atc/cauchy_born/cb_unistrain_eam.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal atom_style atomic # create domain @@ -59,13 +59,13 @@ Memory usage per processor = 22.7644 Mbytes Step step PotEng KinEng Press Lx Ly Lz 0 0 -3138.143 0 -4765.0913 57.84 14.46 14.46 1 0 -3138.143 0 -4765.0913 57.84 14.46 14.46 -Loop time of 0.0115304 on 4 procs for 1 steps with 896 atoms +Loop time of 0.0115637 on 4 procs for 1 steps with 896 atoms -Pair time (%) = 0.000958979 (8.31696) +Pair time (%) = 0.00100994 (8.73371) Neigh time (%) = 0 (0) -Comm time (%) = 0.000143528 (1.24478) -Outpt time (%) = 0.000153244 (1.32904) -Other time (%) = 0.0102746 (89.1092) +Comm time (%) = 0.000119567 (1.03398) +Outpt time (%) = 0.000117242 (1.01388) +Other time (%) = 0.010317 (89.2184) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -91,13 +91,13 @@ Memory usage per processor = 22.7644 Mbytes Step step PotEng KinEng Press Lx Ly Lz 1 1 -3138.1235 0 -5936.0512 57.84 14.46 14.46 2 1 -3138.1235 0 -5936.0512 57.84 14.46 14.46 -Loop time of 0.0143714 on 4 procs for 1 steps with 896 atoms +Loop time of 0.0144299 on 4 procs for 1 steps with 896 atoms -Pair time (%) = 0.000925481 (6.43975) +Pair time (%) = 0.000923634 (6.40082) Neigh time (%) = 0 (0) -Comm time (%) = 0.000151753 (1.05594) -Outpt time (%) = 0.00112426 (7.82292) -Other time (%) = 0.0121699 (84.6814) +Comm time (%) = 0.000142097 (0.984741) +Outpt time (%) = 0.00132281 (9.1671) +Other time (%) = 0.0120414 (83.4473) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -123,13 +123,13 @@ Memory usage per processor = 22.7644 Mbytes Step step PotEng KinEng Press Lx Ly Lz 2 2 -3138.0934 0 -7103.7691 57.84 14.46 14.46 3 2 -3138.0934 0 -7103.7691 57.84 14.46 14.46 -Loop time of 0.0142109 on 4 procs for 1 steps with 896 atoms +Loop time of 0.0138727 on 4 procs for 1 steps with 896 atoms -Pair time (%) = 0.000919223 (6.46842) +Pair time (%) = 0.000919759 (6.62997) Neigh time (%) = 0 (0) -Comm time (%) = 0.000149786 (1.05402) -Outpt time (%) = 0.00112605 (7.92383) -Other time (%) = 0.0120159 (84.5537) +Comm time (%) = 0.000141084 (1.01699) +Outpt time (%) = 0.00130945 (9.43905) +Other time (%) = 0.0115024 (82.914) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/cauchy_born/cb_unistrain_eam_linear.screen b/examples/USER/atc/cauchy_born/cb_unistrain_eam_linear.screen index 422c80eab0..1e1fbb54ba 100644 --- a/examples/USER/atc/cauchy_born/cb_unistrain_eam_linear.screen +++ b/examples/USER/atc/cauchy_born/cb_unistrain_eam_linear.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic # create domain @@ -73,13 +73,13 @@ Memory usage per processor = 44.055 Mbytes Step step PotEng KinEng Press Lx Ly Lz 0 0 -3488.8211 0 -387.61198 65.28 16.32 16.32 1 0 -3488.8211 0 -387.61198 65.28 16.32 16.32 -Loop time of 0.0123403 on 4 procs for 1 steps with 896 atoms +Loop time of 0.0120659 on 4 procs for 1 steps with 896 atoms -Pair time (%) = 0.000936925 (7.5924) +Pair time (%) = 0.000947237 (7.85054) Neigh time (%) = 0 (0) -Comm time (%) = 0.000136614 (1.10705) -Outpt time (%) = 0.00010848 (0.879074) -Other time (%) = 0.0111583 (90.4215) +Comm time (%) = 0.000140488 (1.16434) +Outpt time (%) = 9.63211e-05 (0.798293) +Other time (%) = 0.0108818 (90.1868) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -105,13 +105,13 @@ Memory usage per processor = 44.055 Mbytes Step step PotEng KinEng Press Lx Ly Lz 1 1 -3488.7472 0 -447.10849 65.28 16.32 16.32 2 1 -3488.7472 0 -447.10849 65.28 16.32 16.32 -Loop time of 0.0299562 on 4 procs for 1 steps with 896 atoms +Loop time of 0.0157228 on 4 procs for 1 steps with 896 atoms -Pair time (%) = 0.00594449 (19.844) +Pair time (%) = 0.000959516 (6.10272) Neigh time (%) = 0 (0) -Comm time (%) = 0.00265878 (8.87558) -Outpt time (%) = 0.00029248 (0.97636) -Other time (%) = 0.0210604 (70.3041) +Comm time (%) = 0.000113189 (0.719907) +Outpt time (%) = 0.000317991 (2.02249) +Other time (%) = 0.0143321 (91.1549) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -137,13 +137,13 @@ Memory usage per processor = 44.055 Mbytes Step step PotEng KinEng Press Lx Ly Lz 2 2 -3488.6569 0 -506.40727 65.28 16.32 16.32 3 2 -3488.6569 0 -506.40727 65.28 16.32 16.32 -Loop time of 0.0164179 on 4 procs for 1 steps with 896 atoms +Loop time of 0.016133 on 4 procs for 1 steps with 896 atoms -Pair time (%) = 0.000935555 (5.69837) +Pair time (%) = 0.000932992 (5.78312) Neigh time (%) = 0 (0) -Comm time (%) = 0.000143349 (0.873126) -Outpt time (%) = 0.000288785 (1.75896) -Other time (%) = 0.0150502 (91.6695) +Comm time (%) = 0.000147104 (0.911822) +Outpt time (%) = 0.000345707 (2.14285) +Other time (%) = 0.0147072 (91.1622) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/cauchy_born/cb_unistrain_linear.screen b/examples/USER/atc/cauchy_born/cb_unistrain_linear.screen index 641988a466..10657f71d6 100644 --- a/examples/USER/atc/cauchy_born/cb_unistrain_linear.screen +++ b/examples/USER/atc/cauchy_born/cb_unistrain_linear.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic # create domain @@ -76,13 +76,13 @@ Memory usage per processor = 43.9024 Mbytes Step step PotEng KinEng Press Lx Ly Lz 0 0 -3435.8868 0 50.003991 65.28 16.32 16.32 1 0 -3435.8868 0 50.003991 65.28 16.32 16.32 -Loop time of 0.00907576 on 4 procs for 1 steps with 896 atoms +Loop time of 0.00921357 on 4 procs for 1 steps with 896 atoms -Pair time (%) = 0.000409544 (4.5125) +Pair time (%) = 0.000425279 (4.61579) Neigh time (%) = 0 (0) -Comm time (%) = 0.000166595 (1.8356) -Outpt time (%) = 0.000163734 (1.80408) -Other time (%) = 0.00833589 (91.8478) +Comm time (%) = 0.000171542 (1.86184) +Outpt time (%) = 0.000129223 (1.40253) +Other time (%) = 0.00848752 (92.1198) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -108,13 +108,13 @@ Memory usage per processor = 43.9024 Mbytes Step step PotEng KinEng Press Lx Ly Lz 1 1 -3435.904 0 -77.521908 65.28 16.32 16.32 2 1 -3435.904 0 -77.521908 65.28 16.32 16.32 -Loop time of 0.0131203 on 4 procs for 1 steps with 896 atoms +Loop time of 0.0131642 on 4 procs for 1 steps with 896 atoms -Pair time (%) = 0.000410676 (3.13008) +Pair time (%) = 0.000412822 (3.13595) Neigh time (%) = 0 (0) -Comm time (%) = 0.000128627 (0.980365) -Outpt time (%) = 0.000374734 (2.85614) -Other time (%) = 0.0122063 (93.0334) +Comm time (%) = 0.000241101 (1.83149) +Outpt time (%) = 0.000350773 (2.66461) +Other time (%) = 0.0121595 (92.3679) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -140,13 +140,13 @@ Memory usage per processor = 43.9024 Mbytes Step step PotEng KinEng Press Lx Ly Lz 2 2 -3435.8757 0 -203.99195 65.28 16.32 16.32 3 2 -3435.8757 0 -203.99195 65.28 16.32 16.32 -Loop time of 0.013119 on 4 procs for 1 steps with 896 atoms +Loop time of 0.0132811 on 4 procs for 1 steps with 896 atoms -Pair time (%) = 0.000416636 (3.17583) +Pair time (%) = 0.000422537 (3.18149) Neigh time (%) = 0 (0) -Comm time (%) = 0.000141144 (1.07587) -Outpt time (%) = 0.000354707 (2.70377) -Other time (%) = 0.0122065 (93.0445) +Comm time (%) = 0.000141799 (1.06768) +Outpt time (%) = 0.000341833 (2.57383) +Other time (%) = 0.0123749 (93.177) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/cauchy_born/cb_volumetric.screen b/examples/USER/atc/cauchy_born/cb_volumetric.screen index cde6315e1f..7ef90290e1 100644 --- a/examples/USER/atc/cauchy_born/cb_volumetric.screen +++ b/examples/USER/atc/cauchy_born/cb_volumetric.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic variable lattice_constant equal 5.256227487 @@ -71,7 +71,7 @@ Memory usage per processor = 23.7542 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 0 0 -4.8909542e-07 -4.8909515e-07 -4.8909708e-07 3.5104429e-13 -1.4141608e-12 -8.6196267e-13 0 -1743.9897 1 0 -4.8909445e-07 -4.8909445e-07 -4.8909627e-07 2.4570879e-13 -1.3724298e-12 -8.8539776e-13 0 -1743.9897 -Loop time of 0.010337 on 4 procs for 1 steps with 864 atoms +Loop time of 0.0100521 on 4 procs for 1 steps with 864 atoms Minimization stats: Stopping criterion = energy tolerance @@ -82,11 +82,11 @@ Minimization stats: Final line search alpha, max atom move = 1 1.80689e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00803959 (77.775) +Pair time (%) = 0.00801903 (79.7743) Neigh time (%) = 0 (0) -Comm time (%) = 0.00185275 (17.9235) +Comm time (%) = 0.00164658 (16.3804) Outpt time (%) = 0 (0) -Other time (%) = 0.000444651 (4.30155) +Other time (%) = 0.000386536 (3.84531) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -108,13 +108,13 @@ Memory usage per processor = 23.0675 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 1 0 -4.8909426e-07 -4.890941e-07 -4.8909627e-07 1.0203176e-13 -1.3879622e-12 -8.8539776e-13 0 -1743.9897 2 0 -4.8909426e-07 -4.890941e-07 -4.8909627e-07 1.0203176e-13 -1.3879622e-12 -8.8539776e-13 0 -1743.9897 -Loop time of 0.570597 on 4 procs for 1 steps with 864 atoms +Loop time of 0.520708 on 4 procs for 1 steps with 864 atoms -Pair time (%) = 0.00268507 (0.470572) +Pair time (%) = 0.00271469 (0.521346) Neigh time (%) = 0 (0) -Comm time (%) = 0.00057584 (0.100919) -Outpt time (%) = 0.036393 (6.37806) -Other time (%) = 0.530943 (93.0504) +Comm time (%) = 0.000540257 (0.103754) +Outpt time (%) = 0.00621074 (1.19275) +Other time (%) = 0.511243 (98.1822) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -153,7 +153,7 @@ Memory usage per processor = 23.7542 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 2 1 -429.84615 -429.84615 -429.84615 1.6244616e-13 -2.4910642e-13 -7.3535979e-13 0.005 -1742.4738 4 1 -429.84615 -429.84615 -429.84615 -1.2399576e-13 -9.5902644e-13 -1.3896357e-12 0.005 -1742.4738 -Loop time of 0.0152799 on 4 procs for 2 steps with 864 atoms +Loop time of 0.0167022 on 4 procs for 2 steps with 864 atoms Minimization stats: Stopping criterion = energy tolerance @@ -164,11 +164,11 @@ Minimization stats: Final line search alpha, max atom move = 1 1.42178e-14 Iterations, force evaluations = 2 4 -Pair time (%) = 0.0125178 (81.9227) +Pair time (%) = 0.0132995 (79.6271) Neigh time (%) = 0 (0) -Comm time (%) = 0.0022862 (14.9621) +Comm time (%) = 0.00293624 (17.58) Outpt time (%) = 0 (0) -Other time (%) = 0.000476003 (3.11521) +Other time (%) = 0.000466466 (2.79285) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -190,13 +190,13 @@ Memory usage per processor = 23.0675 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 4 1 -429.84615 -429.84615 -429.84615 -9.7213572e-14 -9.5902644e-13 -1.3896357e-12 0.005 -1742.4738 5 1 -429.84615 -429.84615 -429.84615 -9.7213572e-14 -9.5902644e-13 -1.3896357e-12 0.005 -1742.4738 -Loop time of 0.576928 on 4 procs for 1 steps with 864 atoms +Loop time of 0.573199 on 4 procs for 1 steps with 864 atoms -Pair time (%) = 0.00271755 (0.471039) +Pair time (%) = 0.00276071 (0.481632) Neigh time (%) = 0 (0) -Comm time (%) = 0.000766218 (0.13281) -Outpt time (%) = 0.0155602 (2.69708) -Other time (%) = 0.557884 (96.6991) +Comm time (%) = 0.00054127 (0.0944296) +Outpt time (%) = 0.010821 (1.88783) +Other time (%) = 0.559076 (97.5361) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -235,7 +235,7 @@ Memory usage per processor = 23.7542 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 5 2 -778.0092 -778.0092 -778.0092 7.4220526e-13 1.122178e-12 -9.6027588e-13 0.010025 -1730.6001 6 2 -778.0092 -778.0092 -778.0092 2.027045e-13 5.1825031e-13 -9.2993731e-13 0.010025 -1730.6001 -Loop time of 0.0082739 on 4 procs for 1 steps with 864 atoms +Loop time of 0.00808871 on 4 procs for 1 steps with 864 atoms Minimization stats: Stopping criterion = energy tolerance @@ -246,11 +246,11 @@ Minimization stats: Final line search alpha, max atom move = 1 1.4759e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00652492 (78.8615) +Pair time (%) = 0.00653529 (80.7952) Neigh time (%) = 0 (0) -Comm time (%) = 0.00144571 (17.4731) +Comm time (%) = 0.00122219 (15.1099) Outpt time (%) = 0 (0) -Other time (%) = 0.000303268 (3.66536) +Other time (%) = 0.000331223 (4.09488) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -272,13 +272,13 @@ Memory usage per processor = 23.0675 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 6 2 -778.0092 -778.0092 -778.0092 2.7752314e-13 5.1825031e-13 -9.2993731e-13 0.010025 -1730.6001 7 2 -778.0092 -778.0092 -778.0092 2.7752314e-13 5.1825031e-13 -9.2993731e-13 0.010025 -1730.6001 -Loop time of 0.542856 on 4 procs for 1 steps with 864 atoms +Loop time of 0.585298 on 4 procs for 1 steps with 864 atoms -Pair time (%) = 0.00224203 (0.413006) +Pair time (%) = 0.00227147 (0.388089) Neigh time (%) = 0 (0) -Comm time (%) = 0.000526428 (0.0969739) -Outpt time (%) = 0.0148385 (2.73342) -Other time (%) = 0.525249 (96.7566) +Comm time (%) = 0.000468075 (0.0799722) +Outpt time (%) = 0.013064 (2.23203) +Other time (%) = 0.569494 (97.2999) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -317,7 +317,7 @@ Memory usage per processor = 23.7542 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 7 3 -1113.9681 -1113.9681 -1113.9681 -7.697124e-13 -4.3806097e-13 1.4128091e-12 0.015075125 -1723.8495 8 3 -1113.9681 -1113.9681 -1113.9681 6.6266201e-13 4.7186976e-13 2.719048e-12 0.015075125 -1723.8495 -Loop time of 0.00829887 on 4 procs for 1 steps with 864 atoms +Loop time of 0.00838876 on 4 procs for 1 steps with 864 atoms Minimization stats: Stopping criterion = energy tolerance @@ -328,11 +328,11 @@ Minimization stats: Final line search alpha, max atom move = 1 2.31482e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00640553 (77.1856) +Pair time (%) = 0.00647986 (77.2446) Neigh time (%) = 0 (0) -Comm time (%) = 0.00148505 (17.8946) +Comm time (%) = 0.00152111 (18.1327) Outpt time (%) = 0 (0) -Other time (%) = 0.000408292 (4.91985) +Other time (%) = 0.000387788 (4.62271) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -354,13 +354,13 @@ Memory usage per processor = 23.0675 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 8 3 -1113.9681 -1113.9681 -1113.9681 6.4417311e-13 5.3127209e-13 2.719048e-12 0.015075125 -1723.8495 9 3 -1113.9681 -1113.9681 -1113.9681 6.4417311e-13 5.3127209e-13 2.719048e-12 0.015075125 -1723.8495 -Loop time of 0.504394 on 4 procs for 1 steps with 864 atoms +Loop time of 0.51158 on 4 procs for 1 steps with 864 atoms -Pair time (%) = 0.00218529 (0.43325) +Pair time (%) = 0.00222653 (0.435227) Neigh time (%) = 0 (0) -Comm time (%) = 0.000523269 (0.103742) -Outpt time (%) = 0.013922 (2.76014) -Other time (%) = 0.487763 (96.7029) +Comm time (%) = 0.00049293 (0.0963546) +Outpt time (%) = 0.0116853 (2.28416) +Other time (%) = 0.497175 (97.1843) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/cauchy_born/flying_cube.screen b/examples/USER/atc/cauchy_born/flying_cube.screen index d8a39fa3ca..cdbdc0f1ea 100644 --- a/examples/USER/atc/cauchy_born/flying_cube.screen +++ b/examples/USER/atc/cauchy_born/flying_cube.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) log log.flying_cube units real atom_style atomic @@ -106,7 +106,7 @@ Step Temp Pxx Pyy Pzz TotEng Lx Ly Lz 480 0 -4.8910054e-07 -4.8910048e-07 -4.8910165e-07 -1743.9897 31.537365 31.537365 31.537365 490 0 -4.8910103e-07 -4.8910094e-07 -4.8910185e-07 -1743.9897 31.537365 31.537365 31.537365 500 0 -4.8910081e-07 -4.8910044e-07 -4.891017e-07 -1743.9897 31.537365 31.537365 31.537365 -Loop time of 3.60006 on 4 procs for 500 steps with 864 atoms +Loop time of 2.60095 on 4 procs for 500 steps with 864 atoms Minimization stats: Stopping criterion = max force evaluations @@ -117,11 +117,11 @@ Minimization stats: Final line search alpha, max atom move = 1 1.74791e-14 Iterations, force evaluations = 500 1000 -Pair time (%) = 2.31732 (64.369) +Pair time (%) = 2.2023 (84.6729) Neigh time (%) = 0 (0) -Comm time (%) = 1.02401 (28.4441) -Outpt time (%) = 0.00411642 (0.114343) -Other time (%) = 0.254617 (7.07256) +Comm time (%) = 0.349195 (13.4257) +Outpt time (%) = 0.00349456 (0.134357) +Other time (%) = 0.045961 (1.76709) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -538,13 +538,13 @@ Step Temp Pxx Pyy Pzz TotEng Lx Ly Lz 3480 160162.49 1803377.9 -4.8910193e-07 -4.8910309e-07 410741.67 31.537365 31.537365 31.537365 3490 160162.49 1803377.9 -4.8910055e-07 -4.8910166e-07 410741.67 31.537365 31.537365 31.537365 3500 160162.49 1803377.9 -4.8910204e-07 -4.8910346e-07 410741.67 31.537365 31.537365 31.537365 -Loop time of 88.8638 on 4 procs for 3500 steps with 864 atoms +Loop time of 80.8516 on 4 procs for 3500 steps with 864 atoms -Pair time (%) = 5.32526 (5.99261) -Neigh time (%) = 0.100294 (0.112863) -Comm time (%) = 3.46178 (3.8956) -Outpt time (%) = 1.13803 (1.28064) -Other time (%) = 78.8384 (88.7183) +Pair time (%) = 5.18115 (6.40822) +Neigh time (%) = 0.100233 (0.123972) +Comm time (%) = 1.20288 (1.48777) +Outpt time (%) = 0.865927 (1.07101) +Other time (%) = 73.5014 (90.909) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/cauchy_born/ftcb_constV.screen b/examples/USER/atc/cauchy_born/ftcb_constV.screen index 74a8249451..c5d6085567 100644 --- a/examples/USER/atc/cauchy_born/ftcb_constV.screen +++ b/examples/USER/atc/cauchy_born/ftcb_constV.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) log ftcb_constV.log units real atom_style atomic @@ -181,13 +181,13 @@ Step Temp Press TotEng Lx Ly Lz ATC: computing bond matrix ...........done ATC: computing bond matrix ...........done 10000 0.19513095 6.800965 -1742.9477 31.537365 31.537365 31.537365 -Loop time of 64.3348 on 4 procs for 10000 steps with 864 atoms +Loop time of 58.3949 on 4 procs for 10000 steps with 864 atoms -Pair time (%) = 14.2409 (22.1356) -Neigh time (%) = 0.0580876 (0.0902895) -Comm time (%) = 4.87182 (7.57261) -Outpt time (%) = 0.0800281 (0.124393) -Other time (%) = 45.084 (70.0771) +Pair time (%) = 13.909 (23.819) +Neigh time (%) = 0.0574451 (0.0983736) +Comm time (%) = 3.65585 (6.26056) +Outpt time (%) = 0.0496507 (0.0850259) +Other time (%) = 40.7229 (69.7371) Nlocal: 216 ave 223 max 212 min Histogram: 2 0 0 0 1 0 0 0 0 1 @@ -274,13 +274,13 @@ Step Temp Press TotEng Lx Ly Lz ATC: computing bond matrix ...........done ATC: computing bond matrix ...........done 20000 0.19726939 5.6206257 -1743.0501 31.537365 31.537365 31.537365 -Loop time of 66.0806 on 4 procs for 10000 steps with 864 atoms +Loop time of 57.1651 on 4 procs for 10000 steps with 864 atoms -Pair time (%) = 14.5608 (22.035) -Neigh time (%) = 0.0682575 (0.103294) -Comm time (%) = 7.13521 (10.7977) -Outpt time (%) = 0.0594501 (0.0899661) -Other time (%) = 44.2569 (66.974) +Pair time (%) = 13.9005 (24.3164) +Neigh time (%) = 0.057418 (0.100442) +Comm time (%) = 3.53054 (6.17604) +Outpt time (%) = 0.0499184 (0.0873231) +Other time (%) = 39.6267 (69.3198) Nlocal: 216 ave 231 max 208 min Histogram: 1 1 1 0 0 0 0 0 0 1 diff --git a/examples/USER/atc/cauchy_born/read_xref.screen b/examples/USER/atc/cauchy_born/read_xref.screen index f6e7c0e417..81cdbd1779 100644 --- a/examples/USER/atc/cauchy_born/read_xref.screen +++ b/examples/USER/atc/cauchy_born/read_xref.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic variable lattice_constant equal 5.256227487 @@ -61,13 +61,13 @@ Memory usage per processor = 16.0674 Mbytes Step Volume TotEng 0 12370.307 -416.09102 1 12370.307 -416.09102 -Loop time of 0.0022338 on 4 procs for 1 steps with 256 atoms +Loop time of 0.00302124 on 4 procs for 1 steps with 256 atoms -Pair time (%) = 0.000480235 (21.4985) +Pair time (%) = 0.000536978 (17.7734) Neigh time (%) = 0 (0) -Comm time (%) = 0.00028491 (12.7545) -Outpt time (%) = 0.00137806 (61.6912) -Other time (%) = 9.05991e-05 (4.05582) +Comm time (%) = 0.000412047 (13.6383) +Outpt time (%) = 0.0019865 (65.7513) +Other time (%) = 8.57115e-05 (2.83696) Nlocal: 64 ave 64 max 64 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/drift_diffusion/convective_pulse.screen b/examples/USER/atc/drift_diffusion/convective_pulse.screen index 33b3385f21..95cd1c6aea 100644 --- a/examples/USER/atc/drift_diffusion/convective_pulse.screen +++ b/examples/USER/atc/drift_diffusion/convective_pulse.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal variable V equal 5000.0 @@ -113,23 +113,23 @@ Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5] 0 0 0.65909742 300 0.0054411845 300 10.091586 - 10 3.8 0.65909742 300 0.0054411845 300 10.091586 - 20 7.2 0.65909742 300 0.0054411845 300 10.091586 - 30 11 0.65909742 300 0.0054411845 300 10.091586 - 40 15 0.65909742 300 0.0054411845 300 10.091586 - 50 18 0.65909742 300 0.0054411845 300 10.091586 - 60 22 0.65909742 300 0.0054411845 300 10.091586 - 70 25 0.65909742 300 0.0054411845 300 10.091586 - 80 28 0.65909742 300 0.0054411845 300 10.091586 - 90 32 0.65909742 300 0.0054411845 300 10.091586 - 100 35 0.65909742 300 0.0054411845 300 10.091586 -Loop time of 35.4638 on 4 procs for 100 steps with 0 atoms + 10 3 0.65909742 300 0.0054411845 300 10.091586 + 20 6 0.65909742 300 0.0054411845 300 10.091586 + 30 9.1 0.65909742 300 0.0054411845 300 10.091586 + 40 12 0.65909742 300 0.0054411845 300 10.091586 + 50 15 0.65909742 300 0.0054411845 300 10.091586 + 60 18 0.65909742 300 0.0054411845 300 10.091586 + 70 21 0.65909742 300 0.0054411845 300 10.091586 + 80 24 0.65909742 300 0.0054411845 300 10.091586 + 90 27 0.65909742 300 0.0054411845 300 10.091586 + 100 30 0.65909742 300 0.0054411845 300 10.091586 +Loop time of 30.1761 on 4 procs for 100 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.000321746 (0.000907251) -Outpt time (%) = 0.125478 (0.353818) -Other time (%) = 35.338 (99.6453) +Comm time (%) = 0.000257969 (0.000854878) +Outpt time (%) = 0.104831 (0.347397) +Other time (%) = 30.071 (99.6517) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/drift_diffusion/ddm_schrodinger.screen b/examples/USER/atc/drift_diffusion/ddm_schrodinger.screen index e02415e7d0..beb05b2de6 100644 --- a/examples/USER/atc/drift_diffusion/ddm_schrodinger.screen +++ b/examples/USER/atc/drift_diffusion/ddm_schrodinger.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal variable dt equal 0.0000001 diff --git a/examples/USER/atc/drift_diffusion/finite_well.screen b/examples/USER/atc/drift_diffusion/finite_well.screen index 56e917cf3c..6018ea3900 100644 --- a/examples/USER/atc/drift_diffusion/finite_well.screen +++ b/examples/USER/atc/drift_diffusion/finite_well.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal variable E equal 0.1 diff --git a/examples/USER/atc/drift_diffusion/no_atoms_ddm.screen b/examples/USER/atc/drift_diffusion/no_atoms_ddm.screen index 5d8b0c7ff5..2fb7ef49d9 100644 --- a/examples/USER/atc/drift_diffusion/no_atoms_ddm.screen +++ b/examples/USER/atc/drift_diffusion/no_atoms_ddm.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal variable E equal 10.0 @@ -78,17 +78,17 @@ Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5] 0 0 0.38734836 300 1.0987928e-07 300 0.011872454 - 10 1.7 0.3873484 300.00003 0.42381602 1.1554067e+09 0.011872454 - 20 3.1 0.38734851 300.00011 0.84762424 2.3107922e+09 0.011872453 - 30 4.7 0.38734869 300.00025 1.2714314 3.4661766e+09 0.011872354 - 40 6.4 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471 -Loop time of 6.38948 on 4 procs for 40 steps with 0 atoms + 10 1.2 0.3873484 300.00003 0.42381602 1.1554067e+09 0.011872454 + 20 2.3 0.38734851 300.00011 0.84762424 2.3107922e+09 0.011872453 + 30 3.5 0.38734869 300.00025 1.2714314 3.4661766e+09 0.011872354 + 40 4.7 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471 +Loop time of 4.71853 on 4 procs for 40 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.000100195 (0.00156813) -Outpt time (%) = 0.0434058 (0.679332) -Other time (%) = 6.34598 (99.3191) +Comm time (%) = 7.64728e-05 (0.00162069) +Outpt time (%) = 0.0349189 (0.740038) +Other time (%) = 4.68354 (99.2583) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -117,17 +117,17 @@ Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5] 40 0 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471 - 50 7.9 0.38734927 300.0007 2.127197 5.798188e+09 0.012062369 - 60 15 0.38734967 300.00101 2.5636712 6.9867833e+09 0.01226417 - 70 21 0.38735014 300.00137 3.0038699 8.1852725e+09 0.01246759 - 80 27 0.38735069 300.0018 3.4468819 9.3912166e+09 0.012666742 -Loop time of 27.0141 on 4 procs for 40 steps with 0 atoms + 50 6 0.38734927 300.0007 2.127197 5.798188e+09 0.012062369 + 60 12 0.38734967 300.00101 2.5636712 6.9867833e+09 0.01226417 + 70 18 0.38735014 300.00137 3.0038699 8.1852725e+09 0.01246759 + 80 24 0.38735069 300.0018 3.4468819 9.3912166e+09 0.012666742 +Loop time of 24.0846 on 4 procs for 40 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.000104845 (0.000388111) -Outpt time (%) = 0.0349509 (0.12938) -Other time (%) = 26.979 (99.8702) +Comm time (%) = 9.39369e-05 (0.000390029) +Outpt time (%) = 0.0351821 (0.146077) +Other time (%) = 24.0493 (99.8535) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/drift_diffusion/null_material_ddm.screen b/examples/USER/atc/drift_diffusion/null_material_ddm.screen index bab9025b32..be2c3d335e 100644 --- a/examples/USER/atc/drift_diffusion/null_material_ddm.screen +++ b/examples/USER/atc/drift_diffusion/null_material_ddm.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal variable s equal 100 @@ -126,23 +126,23 @@ Setting up run ... Memory usage per processor = 0.432121 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 0 0 94.264519 12 94.264519 20 - 100 1.0476799 94.267978 12.000392 94.299245 20.003477 - 200 2.0742629 94.276498 12.001352 94.329947 20.006513 - 300 3.0899909 94.289291 12.002784 94.363814 20.009841 - 400 4.114481 94.306379 12.004683 94.403041 20.013675 - 500 5.1216528 94.328129 12.007084 94.449527 20.018196 - 600 6.141402 94.355216 12.010055 94.505534 20.023614 - 700 7.1524339 94.388659 12.0137 94.573962 20.030199 - 800 8.1739099 94.429901 12.01817 94.65867 20.03831 - 900 9.1882098 94.480951 12.023673 94.764998 20.048448 - 1000 10.19322 94.544631 12.030506 94.900724 20.061365 -Loop time of 10.1943 on 4 procs for 1000 steps with 0 atoms + 100 1.026444 94.267978 12.000392 94.299245 20.003477 + 200 2.031791 94.276498 12.001352 94.329947 20.006513 + 300 3.033854 94.289291 12.002784 94.363814 20.009841 + 400 4.0406649 94.306379 12.004683 94.403041 20.013675 + 500 5.0435619 94.328129 12.007084 94.449527 20.018196 + 600 6.0397751 94.355216 12.010055 94.505534 20.023614 + 700 7.0427639 94.388659 12.0137 94.573962 20.030199 + 800 8.0464909 94.429901 12.01817 94.65867 20.03831 + 900 9.0695961 94.480951 12.023673 94.764998 20.048448 + 1000 10.076592 94.544631 12.030506 94.900724 20.061365 +Loop time of 10.0776 on 4 procs for 1000 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.000998199 (0.00979178) -Outpt time (%) = 0.026822 (0.263109) -Other time (%) = 10.1664 (99.7271) +Comm time (%) = 0.00094372 (0.00936449) +Outpt time (%) = 0.0274817 (0.272699) +Other time (%) = 10.0492 (99.7179) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/drift_diffusion/poisson1d_noatoms.screen b/examples/USER/atc/drift_diffusion/poisson1d_noatoms.screen index 5e6af059ff..6adf89e7b6 100644 --- a/examples/USER/atc/drift_diffusion/poisson1d_noatoms.screen +++ b/examples/USER/atc/drift_diffusion/poisson1d_noatoms.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Lattice spacing in x,y,z = 1 1 1 Created orthogonal box = (0 0 0) to (10 1 1) 4 by 1 by 1 MPI processor grid @@ -19,14 +19,14 @@ Setting up run ... Memory usage per processor = 0.416939 Mbytes Step CPU 0 0 - 1 0.019987106 -Loop time of 0.020033 on 4 procs for 1 steps with 0 atoms + 1 0.02030015 +Loop time of 0.0203151 on 4 procs for 1 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 2.5034e-06 (0.0124964) -Outpt time (%) = 0.0085007 (42.4335) -Other time (%) = 0.0115298 (57.554) +Comm time (%) = 3.57628e-06 (0.0176041) +Outpt time (%) = 0.00105923 (5.21404) +Other time (%) = 0.0192522 (94.7684) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/drift_diffusion/poisson2d_noatoms.screen b/examples/USER/atc/drift_diffusion/poisson2d_noatoms.screen index a770016ddc..eca05747ce 100644 --- a/examples/USER/atc/drift_diffusion/poisson2d_noatoms.screen +++ b/examples/USER/atc/drift_diffusion/poisson2d_noatoms.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) variable nx equal 80 # 80 # 40 variable ny equal ${nx} variable ny equal 80 diff --git a/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen b/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen index 6a0f1aa31c..2540d0454b 100644 --- a/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen +++ b/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen @@ -1,43 +1,51 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) log schrodinger-poisson2d_Jconstraint.log -#variable iter equal 2 # need two for potential to affect density -variable iter1 equal 4 # NOTE <<<< -variable iter2 equal 25 # NOTE <<<< -variable r equal 1 -variable nx equal 12 # 30 40 10 -variable mx equal 4 # 4 2 -#variable ny equal ${nx} -variable ny equal 12 # 30 40 -variable my equal 8 # 12 6 -variable nz equal 1 -variable hx equal 1.0 -variable hy equal ${hx}*${nx}/${ny} -variable hy equal 1*${nx}/${ny} -variable hy equal 1*12/${ny} -variable hy equal 1*12/12 -variable l equal -${hx}*${nx} -variable l equal -1*${nx} -variable l equal -1*12 -variable u equal ${hx}*${nx} -variable u equal 1*${nx} -variable u equal 1*12 +# physical parameters =========================== +variable T equal 300 +variable n0 equal 0.00007 +variable J0 equal 40.0 +variable Vs equal 1.0 +# geometric parameters =========================== +#variable Vg equal 1.0 +variable iter1 equal 4 +variable iter2 equal 25 +variable r equal 10 # run +variable nx equal 12 # elements in x +variable ny equal 12 # elements in y +variable nz equal 1 # elements in z +variable mx equal 4 # wire elements in x +variable my equal 3 # wire elements in y +variable n1 equal floor(${nx}/4) # number of elements in lower vaccuum +variable n1 equal floor(12/4) +variable n2 equal 3*${n1} # number of elements in lower vaccuum + wire +variable n2 equal 3*3 +variable hx equal 1.0 # mesh size in x +variable hy equal ${hx} # mesh size in y +variable hy equal 1 +variable l equal -${hx}*${nx} # box lower bound +variable l equal -1*${nx} +variable l equal -1*12 +variable u equal ${hx}*${nx} # box upper bound +variable u equal 1*${nx} +variable u equal 1*12 variable w equal ${hy}*${my} variable w equal 1*${my} -variable w equal 1*8 +variable w equal 1*3 variable q equal ${hx}*${mx} variable q equal 1*${mx} variable q equal 1*4 -variable y equal ${nx}+1-${mx} -variable y equal 12+1-${mx} -variable y equal 12+1-4 -variable T equal 300 -variable S equal 1 -variable n0 equal 0.00007 -variable J0 equal 40.0 # 100.0 40.0 -variable Vs equal 1.0 -#variable Vg equal 1.0 # 10.0 0.0 +variable y equal ${nx}+1-${mx} +variable y equal 12+1-${mx} +variable y equal 12+1-4 +variable w1 equal (-$w-$l)/($u-$l) +variable w1 equal (-3-$l)/($u-$l) +variable w1 equal (-3--12)/($u-$l) +variable w1 equal (-3--12)/(12-$l) +variable w1 equal (-3--12)/(12--12) +variable w2 equal 1-${w1} +variable w2 equal 1-0.375 variable tol equal 0.01 -################################################# +#================================================ atom_style atomic timestep 0.001 boundary f f f @@ -53,8 +61,7 @@ Created orthogonal box = (-19.0488 -19.0488 0) to (19.0488 19.0488 1.5874) 2 by 2 by 1 MPI processor grid mass * 12.01 atom_modify sort 0 1 -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion-schrodinger-slice SiVacuum_ddm_schrodinger.mat +fix AtC all atc drift_diffusion-schrodinger-slice SiVacuum_ddm_schrodinger.mat Constructing ATC transfer (drift_diffusion-schrodinger-slice) with parameter file SiVacuum_ddm_schrodinger.mat ATC: version 2.0 ATC: peratom PE compute created with ID: 3 @@ -66,6 +73,7 @@ Constructing ATC transfer (drift_diffusion-schrodinger-slice) with parameter fil ATC: creating drift_diffusion extrinsic model ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e ATC: WARNING: material units metal do not match lammps +[pharsalus:03148] *** Process received signal *** ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e ATC: WARNING: material units metal do not match lammps ATC: 2 materials defined from SiVacuum_ddm_schrodinger.mat @@ -74,138 +82,82 @@ Constructing ATC transfer (drift_diffusion-schrodinger-slice) with parameter fil ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e ATC: WARNING: material units metal do not match lammps ATC: 2 materials defined from SiVacuum_ddm_schrodinger.mat -# ID part keywords nx ny nz region -fix_modify AtC mesh create ${nx} ${ny} ${nz} BOX f f p -fix_modify AtC mesh create 12 ${ny} ${nz} BOX f f p -fix_modify AtC mesh create 12 12 ${nz} BOX f f p -fix_modify AtC mesh create 12 12 1 BOX f f p - ATC: created uniform mesh with 338 nodes, 169 unique nodes, and 144 elements -# surfaces & regions -variable a equal $l-${tol} -variable a equal -12-${tol} -variable a equal -12-0.010000000000000000208 -variable b equal $l+$q+${tol} -variable b equal -12+$q+${tol} -variable b equal -12+4+${tol} -variable b equal -12+4+0.010000000000000000208 -variable c equal -$w-${tol} -variable c equal -8-${tol} -variable c equal -8-0.010000000000000000208 -variable d equal $w+${tol} -variable d equal 8+${tol} -variable d equal 8+0.010000000000000000208 -variable e equal $l+$q-${tol} -variable e equal -12+$q-${tol} -variable e equal -12+4-${tol} -variable e equal -12+4-0.010000000000000000208 -fix_modify AtC mesh create_nodeset bot -INF INF $a $b -INF INF -fix_modify AtC mesh create_nodeset bot -INF INF -12.009999999999999787 $b -INF INF -fix_modify AtC mesh create_nodeset bot -INF INF -12.009999999999999787 -7.9900000000000002132 -INF INF - ATC: created nodeset bot with 39 nodes -fix_modify AtC mesh create_nodeset lbc $a $b -INF INF -INF INF -fix_modify AtC mesh create_nodeset lbc -12.009999999999999787 $b -INF INF -INF INF -fix_modify AtC mesh create_nodeset lbc -12.009999999999999787 -7.9900000000000002132 -INF INF -INF INF - ATC: created nodeset lbc with 39 nodes -variable a equal $u-$q-${tol} -variable a equal 12-$q-${tol} -variable a equal 12-4-${tol} -variable a equal 12-4-0.010000000000000000208 -variable b equal $u+${tol} -variable b equal 12+${tol} -variable b equal 12+0.010000000000000000208 -variable e equal $u-$q+${tol} -variable e equal 12-$q+${tol} -variable e equal 12-4+${tol} -variable e equal 12-4+0.010000000000000000208 -fix_modify AtC mesh create_nodeset top -INF INF $a $b -INF INF -fix_modify AtC mesh create_nodeset top -INF INF 7.9900000000000002132 $b -INF INF -fix_modify AtC mesh create_nodeset top -INF INF 7.9900000000000002132 12.009999999999999787 -INF INF - ATC: created nodeset top with 39 nodes -fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 7.9900000000000002132 $b -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 7.9900000000000002132 12.009999999999999787 -INF INF -INF INF - ATC: created nodeset rbc with 39 nodes -variable a equal -$w-${tol} -variable a equal -8-${tol} -variable a equal -8-0.010000000000000000208 -variable b equal $w+${tol} -variable b equal 8+${tol} -variable b equal 8+0.010000000000000000208 -variable c equal $l+$q-${tol} -variable c equal -12+$q-${tol} -variable c equal -12+4-${tol} -variable c equal -12+4-0.010000000000000000208 -variable d equal $u-$q+${tol} -variable d equal 12-$q+${tol} -variable d equal 12-4+${tol} -variable d equal 12-4+0.010000000000000000208 -fix_modify AtC mesh create_elementset wire $c $d $a $b -INF INF -fix_modify AtC mesh create_elementset wire -8.0099999999999997868 $d $a $b -INF INF -fix_modify AtC mesh create_elementset wire -8.0099999999999997868 8.0099999999999997868 $a $b -INF INF -fix_modify AtC mesh create_elementset wire -8.0099999999999997868 8.0099999999999997868 -8.0099999999999997868 $b -INF INF -fix_modify AtC mesh create_elementset wire -8.0099999999999997868 8.0099999999999997868 -8.0099999999999997868 8.0099999999999997868 -INF INF - ATC: created elementset wire with 64 elements -fix_modify AtC mesh create_nodeset wire $c $d $a $b -INF INF -fix_modify AtC mesh create_nodeset wire -8.0099999999999997868 $d $a $b -INF INF -fix_modify AtC mesh create_nodeset wire -8.0099999999999997868 8.0099999999999997868 $a $b -INF INF -fix_modify AtC mesh create_nodeset wire -8.0099999999999997868 8.0099999999999997868 -8.0099999999999997868 $b -INF INF -fix_modify AtC mesh create_nodeset wire -8.0099999999999997868 8.0099999999999997868 -8.0099999999999997868 8.0099999999999997868 -INF INF - ATC: created nodeset wire with 81 nodes -variable e equal $c+2*${tol} -variable e equal -8.0099999999999997868+2*${tol} -variable e equal -8.0099999999999997868+2*0.010000000000000000208 -variable f equal $c+${tol} -variable f equal -8.0099999999999997868+${tol} -variable f equal -8.0099999999999997868+0.010000000000000000208 -fix_modify AtC mesh create_nodeset lwire $c $e $a $b -INF INF -fix_modify AtC mesh create_nodeset lwire -8.0099999999999997868 $e $a $b -INF INF -fix_modify AtC mesh create_nodeset lwire -8.0099999999999997868 -7.9900000000000002132 $a $b -INF INF -fix_modify AtC mesh create_nodeset lwire -8.0099999999999997868 -7.9900000000000002132 -8.0099999999999997868 $b -INF INF -fix_modify AtC mesh create_nodeset lwire -8.0099999999999997868 -7.9900000000000002132 -8.0099999999999997868 8.0099999999999997868 -INF INF - ATC: created nodeset lwire with 9 nodes -fix_modify AtC mesh create_faceset lwire $f INF $a $b -INF INF -fix_modify AtC mesh create_faceset lwire -8 INF $a $b -INF INF -fix_modify AtC mesh create_faceset lwire -8 INF -8.0099999999999997868 $b -INF INF -fix_modify AtC mesh create_faceset lwire -8 INF -8.0099999999999997868 8.0099999999999997868 -INF INF - ATC: created faceset lwire with 8 faces -variable e equal $d-2*${tol} -variable e equal 8.0099999999999997868-2*${tol} -variable e equal 8.0099999999999997868-2*0.010000000000000000208 -variable f equal $d-${tol} -variable f equal 8.0099999999999997868-${tol} -variable f equal 8.0099999999999997868-0.010000000000000000208 -fix_modify AtC mesh create_nodeset rwire $e $d $a $b -INF INF -fix_modify AtC mesh create_nodeset rwire 7.9900000000000002132 $d $a $b -INF INF -fix_modify AtC mesh create_nodeset rwire 7.9900000000000002132 8.0099999999999997868 $a $b -INF INF -fix_modify AtC mesh create_nodeset rwire 7.9900000000000002132 8.0099999999999997868 -8.0099999999999997868 $b -INF INF -fix_modify AtC mesh create_nodeset rwire 7.9900000000000002132 8.0099999999999997868 -8.0099999999999997868 8.0099999999999997868 -INF INF - ATC: created nodeset rwire with 9 nodes -fix_modify AtC mesh create_faceset rwire -INF $f $a $b -INF INF -fix_modify AtC mesh create_faceset rwire -INF 8 $a $b -INF INF -fix_modify AtC mesh create_faceset rwire -INF 8 -8.0099999999999997868 $b -INF INF -fix_modify AtC mesh create_faceset rwire -INF 8 -8.0099999999999997868 8.0099999999999997868 -INF INF - ATC: created faceset rwire with 8 faces -variable e equal $a+2*${tol} -variable e equal -8.0099999999999997868+2*${tol} -variable e equal -8.0099999999999997868+2*0.010000000000000000208 -fix_modify AtC mesh create_nodeset bwire $c $d $a $e -INF INF -fix_modify AtC mesh create_nodeset bwire -8.0099999999999997868 $d $a $e -INF INF -fix_modify AtC mesh create_nodeset bwire -8.0099999999999997868 8.0099999999999997868 $a $e -INF INF -fix_modify AtC mesh create_nodeset bwire -8.0099999999999997868 8.0099999999999997868 -8.0099999999999997868 $e -INF INF -fix_modify AtC mesh create_nodeset bwire -8.0099999999999997868 8.0099999999999997868 -8.0099999999999997868 -7.9900000000000002132 -INF INF - ATC: created nodeset bwire with 9 nodes -variable e equal $b-2*${tol} -variable e equal 8.0099999999999997868-2*${tol} -variable e equal 8.0099999999999997868-2*0.010000000000000000208 -fix_modify AtC mesh create_nodeset twire $c $d $e $b -INF INF -fix_modify AtC mesh create_nodeset twire -8.0099999999999997868 $d $e $b -INF INF -fix_modify AtC mesh create_nodeset twire -8.0099999999999997868 8.0099999999999997868 $e $b -INF INF -fix_modify AtC mesh create_nodeset twire -8.0099999999999997868 8.0099999999999997868 7.9900000000000002132 $b -INF INF -fix_modify AtC mesh create_nodeset twire -8.0099999999999997868 8.0099999999999997868 7.9900000000000002132 8.0099999999999997868 -INF INF - ATC: created nodeset twire with 9 nodes -# new material -fix_modify AtC material wire Si -# simplify -fix_modify AtC extrinsic one_dimensional x wire $y -fix_modify AtC extrinsic one_dimensional x wire 9 -ERROR: Illegal fix_modify command (../fix.cpp:104) +fix_modify AtC mesh create ${nx} ${ny} ${nz} BOX f f p dy position-number-density 0 0 4.0 ${w1} ${n1} 1. ${w2} ${n2} 1. 1 ${ny} 4.0 +fix_modify AtC mesh create 12 ${ny} ${nz} BOX f f p dy position-number-density 0 0 4.0 ${w1} ${n1} 1. ${w2} ${n2} 1. 1 ${ny} 4.0 +fix_modify AtC mesh create 12 12 ${nz} BOX f f p dy position-number-density 0 0 4.0 ${w1} ${n1} 1. ${w2} ${n2} 1. 1 ${ny} 4.0 +fix_modify AtC mesh create 12 12 1 BOX f f p dy position-number-density 0 0 4.0 ${w1} ${n1} 1. ${w2} ${n2} 1. 1 ${ny} 4.0 +fix_modify AtC mesh create 12 12 1 BOX f f p dy position-number-density 0 0 4.0 0.375 ${n1} 1. ${w2} ${n2} 1. 1 ${ny} 4.0 +fix_modify AtC mesh create 12 12 1 BOX f f p dy position-number-density 0 0 4.0 0.375 3 1. ${w2} ${n2} 1. 1 ${ny} 4.0 +fix_modify AtC mesh create 12 12 1 BOX f f p dy position-number-density 0 0 4.0 0.375 3 1. 0.625 ${n2} 1. 1 ${ny} 4.0 +fix_modify AtC mesh create 12 12 1 BOX f f p dy position-number-density 0 0 4.0 0.375 3 1. 0.625 9 1. 1 ${ny} 4.0 +fix_modify AtC mesh create 12 12 1 BOX f f p dy position-number-density 0 0 4.0 0.375 3 1. 0.625 9 1. 1 12 4.0 +[pharsalus:03148] Signal: Segmentation fault (11) +[pharsalus:03148] Signal code: Address not mapped (1) +[pharsalus:03148] Failing at address: (nil) +[pharsalus:03149] *** Process received signal *** +[pharsalus:03149] Signal: Segmentation fault (11) +[pharsalus:03149] Signal code: Address not mapped (1) +[pharsalus:03149] Failing at address: (nil) +[pharsalus:03151] *** Process received signal *** +[pharsalus:03150] *** Process received signal *** +[pharsalus:03150] Signal: Segmentation fault (11) +[pharsalus:03150] Signal code: Address not mapped (1) +[pharsalus:03150] Failing at address: (nil) +[pharsalus:03151] Signal: Segmentation fault (11) +[pharsalus:03151] Signal code: Address not mapped (1) +[pharsalus:03151] Failing at address: (nil) +[pharsalus:03148] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:03148] [ 1] ../../../lmp_openmpi(_ZN3ATC9FE_Engine6modifyEiPPc+0x9d7) [0xae409f] +[pharsalus:03148] [ 2] ../../../lmp_openmpi(_ZN3ATC10ATC_Method6modifyEiPPc+0x5e) [0xa9f036] +[pharsalus:03148] [ 3] ../../../lmp_openmpi(_ZN3ATC12ATC_Coupling6modifyEiPPc+0x1c37) [0xbb3b0d] +[pharsalus:03148] [ 4] ../../../lmp_openmpi(_ZN3ATC18ATC_CouplingEnergy6modifyEiPPc+0x30f) [0xa7c631] +[pharsalus:03148] [ 5] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x1d) [0x696fad] +[pharsalus:03148] [ 6] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] +[pharsalus:03148] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] +[pharsalus:03148] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] +[pharsalus:03148] [ 9] ../../../lmp_openmpi(main+0x49) [0x7af929] +[pharsalus:03148] [10] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:03148] [11] ../../../lmp_openmpi() [0x53b429] +[pharsalus:03148] *** End of error message *** +[pharsalus:03149] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:03150] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:03150] [ 1] ../../../lmp_openmpi(_ZN3ATC9FE_Engine6modifyEiPPc+0x9d7) [0xae409f] +[pharsalus:03150] [ 2] ../../../lmp_openmpi(_ZN3ATC10ATC_Method6modifyEiPPc+0x5e) [0xa9f036] +[pharsalus:03150] [ 3] ../../../lmp_openmpi(_ZN3ATC12ATC_Coupling6modifyEiPPc+0x1c37) [0xbb3b0d] +[pharsalus:03150] [ 4] ../../../lmp_openmpi(_ZN3ATC18ATC_CouplingEnergy6modifyEiPPc+0x30f) [0xa7c631] +[pharsalus:03150] [ 5] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x1d) [0x696fad] +[pharsalus:03150] [ 6] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] +[pharsalus:03150] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] +[pharsalus:03150] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] +[pharsalus:03150] [ 9] ../../../lmp_openmpi(main+0x49) [0x7af929] +[pharsalus:03150] [10] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:03150] [11] ../../../lmp_openmpi() [0x53b429] +[pharsalus:03150] *** End of error message *** +[pharsalus:03151] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:03149] [ 1] ../../../lmp_openmpi(_ZN3ATC9FE_Engine6modifyEiPPc+0x9d7) [0xae409f] +[pharsalus:03149] [ 2] ../../../lmp_openmpi(_ZN3ATC10ATC_Method6modifyEiPPc+0x5e) [0xa9f036] +[pharsalus:03149] [ 3] ../../../lmp_openmpi(_ZN3ATC12ATC_Coupling6modifyEiPPc+0x1c37) [0xbb3b0d] +[pharsalus:03149] [ 4] ../../../lmp_openmpi(_ZN3ATC18ATC_CouplingEnergy6modifyEiPPc+0x30f) [0xa7c631] +[pharsalus:03149] [ 5] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x1d) [0x696fad] +[pharsalus:03149] [ 6] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] +[pharsalus:03149] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] +[pharsalus:03149] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] +[pharsalus:03149] [ 9] ../../../lmp_openmpi(main+0x49) [0x7af929] +[pharsalus:03149] [10] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:03149] [11] ../../../lmp_openmpi() [0x53b429] +[pharsalus:03149] *** End of error message *** +[pharsalus:03151] [ 1] ../../../lmp_openmpi(_ZN3ATC9FE_Engine6modifyEiPPc+0x9d7) [0xae409f] +[pharsalus:03151] [ 2] ../../../lmp_openmpi(_ZN3ATC10ATC_Method6modifyEiPPc+0x5e) [0xa9f036] +[pharsalus:03151] [ 3] ../../../lmp_openmpi(_ZN3ATC12ATC_Coupling6modifyEiPPc+0x1c37) [0xbb3b0d] +[pharsalus:03151] [ 4] ../../../lmp_openmpi(_ZN3ATC18ATC_CouplingEnergy6modifyEiPPc+0x30f) [0xa7c631] +[pharsalus:03151] [ 5] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x1d) [0x696fad] +[pharsalus:03151] [ 6] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] +[pharsalus:03151] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] +[pharsalus:03151] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] +[pharsalus:03151] [ 9] ../../../lmp_openmpi(main+0x49) [0x7af929] +[pharsalus:03151] [10] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:03151] [11] ../../../lmp_openmpi() [0x53b429] +[pharsalus:03151] *** End of error message *** +-------------------------------------------------------------------------- +mpirun noticed that process rank 1 with PID 3149 on node pharsalus exited on signal 11 (Segmentation fault). +-------------------------------------------------------------------------- diff --git a/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_convective.screen b/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_convective.screen index 6fc2cc712a..c9e89985c2 100644 --- a/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_convective.screen +++ b/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_convective.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) #variable iter equal 2 # need two for potential to affect density variable iter1 equal 4 # NOTE <<<< variable iter2 equal 25 # NOTE <<<< diff --git a/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_noatoms.screen b/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_noatoms.screen index 052ee5a1db..7fabdd9d41 100644 --- a/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_noatoms.screen +++ b/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_noatoms.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) #variable iter equal 2 # need two for potential to affect density variable iter equal 1 # NOTE <<<< variable r equal 1 diff --git a/examples/USER/atc/elastic/bar1d.screen b/examples/USER/atc/elastic/bar1d.screen index 975682666d..16eeeade35 100644 --- a/examples/USER/atc/elastic/bar1d.screen +++ b/examples/USER/atc/elastic/bar1d.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic @@ -108,13 +108,13 @@ Step Temp E_pair E_mol TotEng Press 800 9.9628095e-09 -4406.6663 0 -4406.6663 -1155.1871 900 1.1034555e-08 -4406.6659 0 -4406.6659 -1155.189 1000 1.2796459e-08 -4406.6655 0 -4406.6655 -1155.191 -Loop time of 22.1659 on 4 procs for 1000 steps with 2304 atoms +Loop time of 18.0781 on 4 procs for 1000 steps with 2304 atoms -Pair time (%) = 6.05674 (27.3246) -Neigh time (%) = 2.59036 (11.6863) -Comm time (%) = 7.33593 (33.0956) -Outpt time (%) = 0.0012911 (0.0058247) -Other time (%) = 6.18156 (27.8877) +Pair time (%) = 5.77584 (31.9495) +Neigh time (%) = 2.46813 (13.6526) +Comm time (%) = 5.5724 (30.8241) +Outpt time (%) = 0.00132889 (0.00735082) +Other time (%) = 4.26036 (23.5665) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -247,13 +247,13 @@ Step Temp E_pair E_mol TotEng Press 10800 2.0914266e-09 -4406.6645 0 -4406.6645 -1155.1951 10900 5.1353017e-10 -4406.6645 0 -4406.6645 -1155.1951 11000 5.470711e-10 -4406.6645 0 -4406.6645 -1155.195 -Loop time of 195.03 on 4 procs for 10000 steps with 2304 atoms +Loop time of 180.295 on 4 procs for 10000 steps with 2304 atoms -Pair time (%) = 58.6331 (30.0636) -Neigh time (%) = 25.2178 (12.9302) -Comm time (%) = 61.6272 (31.5988) -Outpt time (%) = 0.0203855 (0.0104525) -Other time (%) = 49.5314 (25.3968) +Pair time (%) = 57.7011 (32.0037) +Neigh time (%) = 24.6432 (13.6683) +Comm time (%) = 55.7143 (30.9017) +Outpt time (%) = 0.0200394 (0.0111148) +Other time (%) = 42.2164 (23.4152) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/elastic/bar1d_damped.screen b/examples/USER/atc/elastic/bar1d_damped.screen index a8ecab4932..860bf3e68a 100644 --- a/examples/USER/atc/elastic/bar1d_damped.screen +++ b/examples/USER/atc/elastic/bar1d_damped.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal atom_style atomic @@ -103,13 +103,13 @@ Setting up run ... Memory usage per processor = 65.7794 Mbytes Step CPU KinEng PotEng 0 0 0 -191.1377 -Loop time of 7.45058e-06 on 4 procs for 0 steps with 2304 atoms +Loop time of 7.03335e-06 on 4 procs for 0 steps with 2304 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) Comm time (%) = 0 (0) Outpt time (%) = 0 (0) -Other time (%) = 7.45058e-06 (100) +Other time (%) = 7.03335e-06 (100) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -135,23 +135,23 @@ Setting up run ... Memory usage per processor = 65.7794 Mbytes Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 0 0 0 -191.1377 0 0 0 0 0 - 100 1.8364711 1.055851e-16 -191.1377 5.3847288e-08 5.5210093e-10 4.8838395e-10 5.5210086e-10 4.8838395e-10 - 200 3.6582971 2.7309802e-13 -191.1377 1.505559e-06 1.1639949e-09 1.2827565e-09 1.1637935e-09 1.2827433e-09 - 300 5.4821081 1.7311896e-11 -191.13769 8.8450898e-06 2.0715862e-09 2.022604e-09 2.0579272e-09 2.020558e-09 - 400 7.3046072 2.1239086e-10 -191.13768 2.6114181e-05 2.9481123e-09 2.7362141e-09 2.7703215e-09 2.6871501e-09 - 500 9.1275091 9.6058596e-10 -191.13765 5.1722206e-05 4.1041211e-09 3.33188e-09 3.253095e-09 2.9376729e-09 - 600 10.944485 2.2037311e-09 -191.13762 8.020941e-05 5.6140713e-09 4.0767895e-09 3.5687157e-09 2.5638486e-09 - 700 12.760406 3.2720323e-09 -191.13759 0.00010864588 6.9461579e-09 5.4103466e-09 3.8327109e-09 1.9736115e-09 - 800 14.582475 3.9667277e-09 -191.13756 0.0001382309 7.930912e-09 7.0706824e-09 4.1286537e-09 1.5663212e-09 - 900 16.412938 4.6276406e-09 -191.13753 0.00016977721 8.7852e-09 8.6120146e-09 4.3243149e-09 1.3090105e-09 - 1000 19.471663 5.4647857e-09 -191.1375 0.00020107009 9.4089083e-09 1.0142471e-08 4.111432e-09 1.1470431e-09 -Loop time of 19.4729 on 4 procs for 1000 steps with 2304 atoms + 100 1.9592779 1.055851e-16 -191.1377 5.3847288e-08 5.5210093e-10 4.8838395e-10 5.5210086e-10 4.8838395e-10 + 200 3.9507389 2.7309802e-13 -191.1377 1.505559e-06 1.1639949e-09 1.2827565e-09 1.1637935e-09 1.2827433e-09 + 300 5.841486 1.7311896e-11 -191.13769 8.8450898e-06 2.0715862e-09 2.022604e-09 2.0579272e-09 2.020558e-09 + 400 7.7247279 2.1239086e-10 -191.13768 2.6114181e-05 2.9481123e-09 2.7362141e-09 2.7703215e-09 2.6871501e-09 + 500 9.5931418 9.6058596e-10 -191.13765 5.1722206e-05 4.1041211e-09 3.33188e-09 3.253095e-09 2.9376729e-09 + 600 11.460298 2.2037311e-09 -191.13762 8.020941e-05 5.6140713e-09 4.0767895e-09 3.5687157e-09 2.5638486e-09 + 700 13.332188 3.2720323e-09 -191.13759 0.00010864588 6.9461579e-09 5.4103466e-09 3.8327109e-09 1.9736115e-09 + 800 15.202813 3.9667277e-09 -191.13756 0.0001382309 7.930912e-09 7.0706824e-09 4.1286537e-09 1.5663212e-09 + 900 17.070475 4.6276406e-09 -191.13753 0.00016977721 8.7852e-09 8.6120146e-09 4.3243149e-09 1.3090105e-09 + 1000 18.939224 5.4647857e-09 -191.1375 0.00020107009 9.4089083e-09 1.0142471e-08 4.111432e-09 1.1470431e-09 +Loop time of 18.9405 on 4 procs for 1000 steps with 2304 atoms -Pair time (%) = 5.8199 (29.8872) -Neigh time (%) = 2.52555 (12.9696) -Comm time (%) = 5.88145 (30.2032) -Outpt time (%) = 0.0134121 (0.0688754) -Other time (%) = 5.23261 (26.8712) +Pair time (%) = 5.93209 (31.3195) +Neigh time (%) = 2.55572 (13.4934) +Comm time (%) = 5.77775 (30.5046) +Outpt time (%) = 0.0137522 (0.0726073) +Other time (%) = 4.66125 (24.6099) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -186,33 +186,33 @@ Setting up run ... Memory usage per processor = 65.9847 Mbytes Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 1000 0 5.4647857e-09 -191.1375 0.00020107009 9.4089083e-09 0 4.111432e-09 -8.9954275e-09 - 1100 2.3033042 6.3421646e-09 -191.13747 0.00022971709 8.75085e-09 1.4153048e-09 2.5767395e-09 -9.3569477e-09 - 1200 4.1236482 6.9778939e-09 -191.13745 0.00025458471 8.1727552e-09 3.1204783e-09 1.3697518e-09 -9.4201182e-09 - 1300 5.9455421 7.1529752e-09 -191.13743 0.00027170434 7.5897544e-09 4.5095316e-09 6.3357843e-10 -9.4773618e-09 - 1400 7.7770512 6.6395813e-09 -191.13743 0.00027466413 6.747478e-09 5.4996207e-09 2.8850325e-10 -9.1651904e-09 - 1500 9.612009 5.6922363e-09 -191.13744 0.00026126097 6.2562137e-09 5.3958429e-09 7.4259589e-10 -8.7642657e-09 - 1600 11.435084 4.7135957e-09 -191.13747 0.00023620822 5.9708984e-09 4.7989197e-09 1.5108282e-09 -8.165151e-09 - 1700 13.268654 3.4710553e-09 -191.1375 0.00020618074 5.3956633e-09 4.5850559e-09 2.1370382e-09 -7.4317528e-09 - 1800 15.098996 2.4145542e-09 -191.13753 0.0001751612 4.4014655e-09 4.6172904e-09 2.1438377e-09 -6.2667582e-09 - 1900 17.792713 2.1438948e-09 -191.13756 0.00014569893 3.408323e-09 4.1360716e-09 1.4726957e-09 -4.5311799e-09 - 2000 19.664355 2.1864605e-09 -191.13758 0.00012155208 2.5555543e-09 3.2626157e-09 6.5555529e-10 -2.5834443e-09 - 2100 21.787763 1.9032904e-09 -191.13759 0.00010654531 2.0211043e-09 2.3634891e-09 3.1602374e-10 -1.1813128e-09 - 2200 23.684951 1.9875147e-09 -191.1376 0.00010189892 2.0066398e-09 1.5638553e-09 1.4805596e-10 -4.8955277e-10 - 2300 25.627086 3.2414453e-09 -191.13759 0.00010629042 3.4949611e-09 6.0884607e-11 3.7071553e-10 -1.2166095e-09 - 2400 27.54987 5.4666452e-09 -191.13758 0.00011815334 6.4739473e-09 -2.0744242e-09 1.1628627e-09 -3.4626277e-09 - 2500 29.477552 7.1143087e-09 -191.13756 0.00013705246 9.1384443e-09 -3.3784529e-09 2.1796903e-09 -5.9902478e-09 - 2600 31.387885 7.1885602e-09 -191.13754 0.00016288238 1.0502632e-08 -3.4468822e-09 3.4466305e-09 -8.0921646e-09 - 2700 33.299617 6.4420688e-09 -191.13751 0.00019390227 1.0708869e-08 -2.5391386e-09 4.4412335e-09 -9.5081141e-09 - 2800 35.209969 5.6029945e-09 -191.13748 0.00022551631 9.3553209e-09 7.5058192e-11 3.8587617e-09 -9.3943471e-09 - 2900 37.888969 5.099105e-09 -191.13745 0.00025162655 6.936034e-09 3.8584367e-09 1.8989273e-09 -7.959387e-09 - 3000 40.259367 4.5349913e-09 -191.13743 0.00026783371 5.1180916e-09 6.6034959e-09 6.6351749e-10 -7.0089177e-09 -Loop time of 40.2607 on 4 procs for 2000 steps with 2304 atoms + 1100 1.8946772 6.3421646e-09 -191.13747 0.00022971709 8.75085e-09 1.4153048e-09 2.5767395e-09 -9.3569477e-09 + 1200 3.766515 6.9778939e-09 -191.13745 0.00025458471 8.1727552e-09 3.1204783e-09 1.3697518e-09 -9.4201182e-09 + 1300 5.6387022 7.1529752e-09 -191.13743 0.00027170434 7.5897544e-09 4.5095316e-09 6.3357843e-10 -9.4773618e-09 + 1400 7.5060031 6.6395813e-09 -191.13743 0.00027466413 6.747478e-09 5.4996207e-09 2.8850325e-10 -9.1651904e-09 + 1500 9.387573 5.6922363e-09 -191.13744 0.00026126097 6.2562137e-09 5.3958429e-09 7.4259589e-10 -8.7642657e-09 + 1600 11.258999 4.7135957e-09 -191.13747 0.00023620822 5.9708984e-09 4.7989197e-09 1.5108282e-09 -8.165151e-09 + 1700 13.139947 3.4710553e-09 -191.1375 0.00020618074 5.3956633e-09 4.5850559e-09 2.1370382e-09 -7.4317528e-09 + 1800 15.020711 2.4145542e-09 -191.13753 0.0001751612 4.4014655e-09 4.6172904e-09 2.1438377e-09 -6.2667582e-09 + 1900 16.902479 2.1438948e-09 -191.13756 0.00014569893 3.408323e-09 4.1360716e-09 1.4726957e-09 -4.5311799e-09 + 2000 18.794801 2.1864605e-09 -191.13758 0.00012155208 2.5555543e-09 3.2626157e-09 6.5555529e-10 -2.5834443e-09 + 2100 20.687213 1.9032904e-09 -191.13759 0.00010654531 2.0211043e-09 2.3634891e-09 3.1602374e-10 -1.1813128e-09 + 2200 22.566126 1.9875147e-09 -191.1376 0.00010189892 2.0066398e-09 1.5638553e-09 1.4805596e-10 -4.8955277e-10 + 2300 24.443862 3.2414453e-09 -191.13759 0.00010629042 3.4949611e-09 6.0884607e-11 3.7071553e-10 -1.2166095e-09 + 2400 26.395763 5.4666452e-09 -191.13758 0.00011815334 6.4739473e-09 -2.0744242e-09 1.1628627e-09 -3.4626277e-09 + 2500 28.283867 7.1143087e-09 -191.13756 0.00013705246 9.1384443e-09 -3.3784529e-09 2.1796903e-09 -5.9902478e-09 + 2600 30.156957 7.1885602e-09 -191.13754 0.00016288238 1.0502632e-08 -3.4468822e-09 3.4466305e-09 -8.0921646e-09 + 2700 32.025909 6.4420688e-09 -191.13751 0.00019390227 1.0708869e-08 -2.5391386e-09 4.4412335e-09 -9.5081141e-09 + 2800 33.890828 5.6029945e-09 -191.13748 0.00022551631 9.3553209e-09 7.5058192e-11 3.8587617e-09 -9.3943471e-09 + 2900 35.761193 5.099105e-09 -191.13745 0.00025162655 6.936034e-09 3.8584367e-09 1.8989273e-09 -7.959387e-09 + 3000 37.639903 4.5349913e-09 -191.13743 0.00026783371 5.1180916e-09 6.6034959e-09 6.6351749e-10 -7.0089177e-09 +Loop time of 37.6412 on 4 procs for 2000 steps with 2304 atoms -Pair time (%) = 12.0909 (30.0316) -Neigh time (%) = 5.17911 (12.8639) -Comm time (%) = 12.4126 (30.8305) -Outpt time (%) = 0.111265 (0.276362) -Other time (%) = 10.4668 (25.9977) +Pair time (%) = 11.8194 (31.4001) +Neigh time (%) = 5.06987 (13.4689) +Comm time (%) = 11.4966 (30.5425) +Outpt time (%) = 0.0720916 (0.191523) +Other time (%) = 9.18328 (24.3969) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -233,33 +233,33 @@ Setting up run ... Memory usage per processor = 65.9847 Mbytes Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 3000 0 4.5349913e-09 -191.13743 0.00026783371 5.1180916e-09 0 6.6351749e-10 -1.3612414e-08 - 3100 2.0174379 3.1627635e-09 -191.13743 0.00027166541 3.3508276e-09 1.5163376e-09 2.9822385e-10 -1.3169543e-08 - 3200 3.925581 2.1305486e-09 -191.13744 0.00026502967 2.292755e-09 1.9348144e-09 2.9322733e-10 -1.2923953e-08 - 3300 5.8481619 1.7622321e-09 -191.13745 0.00025028487 2.1709597e-09 1.2092749e-09 5.6848039e-10 -1.3098658e-08 - 3400 7.765497 1.4627886e-09 -191.13747 0.00022947204 2.0542491e-09 2.4241837e-10 7.6881831e-10 -1.3269991e-08 - 3500 9.6842849 1.1457596e-09 -191.13749 0.0002071953 1.7022137e-09 -6.8412058e-10 6.5328081e-10 -1.3186597e-08 - 3600 11.606436 1.5322847e-09 -191.13751 0.00018851151 1.9578951e-09 -2.5376549e-09 5.0945853e-10 -1.3161338e-08 - 3700 13.923614 2.7199727e-09 -191.13753 0.00017501297 2.8551124e-09 -5.3147303e-09 3.5995471e-10 -1.317891e-08 - 3800 17.309482 3.8255198e-09 -191.13754 0.00016517255 3.776711e-09 -7.8091811e-09 1.9270828e-10 -1.3125415e-08 - 3900 19.527641 4.7080092e-09 -191.13754 0.00015798858 4.6102461e-09 -9.4550009e-09 1.2287245e-10 -1.3138835e-08 - 4000 21.397863 5.3603485e-09 -191.13755 0.00015424854 5.3157594e-09 -1.0203778e-08 1.5542087e-10 -1.3330611e-08 - 4100 23.249865 5.3407666e-09 -191.13755 0.00015459539 5.6318354e-09 -1.0223896e-08 3.9327183e-10 -1.3777619e-08 - 4200 25.097637 4.5200859e-09 -191.13754 0.000158412 5.2283097e-09 -9.7612848e-09 7.3695415e-10 -1.4260955e-08 - 4300 26.944516 3.248288e-09 -191.13754 0.00016494668 4.2434602e-09 -9.1569844e-09 1.0215962e-09 -1.4755402e-08 - 4400 28.79252 1.9718426e-09 -191.13753 0.00017370613 3.0004575e-09 -8.5412539e-09 1.0485714e-09 -1.5191473e-08 - 4500 30.650927 1.0175326e-09 -191.13752 0.00018301345 1.8277045e-09 -8.0355833e-09 8.1451769e-10 -1.5385018e-08 - 4600 32.498907 4.528091e-10 -191.13751 0.00019011125 8.8800708e-10 -7.698949e-09 4.3848726e-10 -1.5198592e-08 - 4700 34.346908 1.813047e-10 -191.13751 0.00019345531 3.2820899e-10 -7.6270177e-09 1.6240525e-10 -1.4863017e-08 - 4800 36.194553 1.0257178e-10 -191.13751 0.00019385828 1.3812287e-10 -7.7900766e-09 5.3812979e-11 -1.4605952e-08 - 4900 38.040903 1.9853801e-10 -191.13751 0.00019285378 1.955715e-10 -8.0515951e-09 1.5537909e-11 -1.4450335e-08 - 5000 40.242235 4.4499498e-10 -191.13751 0.00019101535 4.6651548e-10 -8.4263349e-09 3.2542828e-11 -1.4479894e-08 -Loop time of 40.2715 on 4 procs for 2000 steps with 2304 atoms + 3100 1.88557 3.1627635e-09 -191.13743 0.00027166541 3.3508276e-09 1.5163376e-09 2.9822385e-10 -1.3169543e-08 + 3200 3.7460999 2.1305486e-09 -191.13744 0.00026502967 2.292755e-09 1.9348144e-09 2.9322733e-10 -1.2923953e-08 + 3300 5.6042402 1.7622321e-09 -191.13745 0.00025028487 2.1709597e-09 1.2092749e-09 5.6848039e-10 -1.3098658e-08 + 3400 7.500875 1.4627886e-09 -191.13747 0.00022947204 2.0542491e-09 2.4241837e-10 7.6881831e-10 -1.3269991e-08 + 3500 9.3566802 1.1457596e-09 -191.13749 0.0002071953 1.7022137e-09 -6.8412058e-10 6.5328081e-10 -1.3186597e-08 + 3600 11.198739 1.5322847e-09 -191.13751 0.00018851151 1.9578951e-09 -2.5376549e-09 5.0945853e-10 -1.3161338e-08 + 3700 13.031683 2.7199727e-09 -191.13753 0.00017501297 2.8551124e-09 -5.3147303e-09 3.5995471e-10 -1.317891e-08 + 3800 14.858011 3.8255198e-09 -191.13754 0.00016517255 3.776711e-09 -7.8091811e-09 1.9270828e-10 -1.3125415e-08 + 3900 16.681819 4.7080092e-09 -191.13754 0.00015798858 4.6102461e-09 -9.4550009e-09 1.2287245e-10 -1.3138835e-08 + 4000 18.519348 5.3603485e-09 -191.13755 0.00015424854 5.3157594e-09 -1.0203778e-08 1.5542087e-10 -1.3330611e-08 + 4100 20.344205 5.3407666e-09 -191.13755 0.00015459539 5.6318354e-09 -1.0223896e-08 3.9327183e-10 -1.3777619e-08 + 4200 22.167885 4.5200859e-09 -191.13754 0.000158412 5.2283097e-09 -9.7612848e-09 7.3695415e-10 -1.4260955e-08 + 4300 23.992012 3.248288e-09 -191.13754 0.00016494668 4.2434602e-09 -9.1569844e-09 1.0215962e-09 -1.4755402e-08 + 4400 25.815414 1.9718426e-09 -191.13753 0.00017370613 3.0004575e-09 -8.5412539e-09 1.0485714e-09 -1.5191473e-08 + 4500 27.661754 1.0175326e-09 -191.13752 0.00018301345 1.8277045e-09 -8.0355833e-09 8.1451769e-10 -1.5385018e-08 + 4600 29.497566 4.528091e-10 -191.13751 0.00019011125 8.8800708e-10 -7.698949e-09 4.3848726e-10 -1.5198592e-08 + 4700 31.335034 1.813047e-10 -191.13751 0.00019345531 3.2820899e-10 -7.6270177e-09 1.6240525e-10 -1.4863017e-08 + 4800 33.171133 1.0257178e-10 -191.13751 0.00019385828 1.3812287e-10 -7.7900766e-09 5.3812979e-11 -1.4605952e-08 + 4900 35.007808 1.9853801e-10 -191.13751 0.00019285378 1.955715e-10 -8.0515951e-09 1.5537909e-11 -1.4450335e-08 + 5000 36.849893 4.4499498e-10 -191.13751 0.00019101535 4.6651548e-10 -8.4263349e-09 3.2542828e-11 -1.4479894e-08 +Loop time of 36.8512 on 4 procs for 2000 steps with 2304 atoms -Pair time (%) = 11.8702 (29.4754) -Neigh time (%) = 5.1908 (12.8895) -Comm time (%) = 12.4555 (30.9289) -Outpt time (%) = 0.116843 (0.290139) -Other time (%) = 10.6381 (26.416) +Pair time (%) = 11.6182 (31.5273) +Neigh time (%) = 5.03967 (13.6757) +Comm time (%) = 11.0926 (30.101) +Outpt time (%) = 0.0712835 (0.193436) +Other time (%) = 9.02946 (24.5025) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -280,33 +280,33 @@ Setting up run ... Memory usage per processor = 65.9847 Mbytes Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 5000 0 4.4499498e-10 -191.13751 0.00019101535 4.6651548e-10 0 3.2542828e-11 -6.0535591e-09 - 5100 1.928442 7.7530221e-10 -191.13751 0.00018808779 8.8219827e-10 -5.1894954e-10 1.1477898e-10 -6.2656816e-09 - 5200 3.9329 1.0914185e-09 -191.13752 0.00018469909 1.3356438e-09 -1.1167463e-09 2.5090286e-10 -6.5437879e-09 - 5300 5.757246 1.3329143e-09 -191.13752 0.00018160964 1.7365431e-09 -1.6964741e-09 4.0718828e-10 -6.8217529e-09 - 5400 7.5816481 1.504171e-09 -191.13752 0.00017917616 1.9911092e-09 -2.1593835e-09 4.9328931e-10 -7.0385998e-09 - 5500 9.4143679 1.594802e-09 -191.13752 0.00017766571 2.0494572e-09 -2.4260642e-09 4.6275872e-10 -7.138857e-09 - 5600 11.238655 1.5743105e-09 -191.13752 0.00017717238 1.929034e-09 -2.4892277e-09 3.6487504e-10 -7.1146385e-09 - 5700 13.061493 1.4221294e-09 -191.13752 0.00017729486 1.6665332e-09 -2.3656166e-09 2.5500829e-10 -6.9804167e-09 - 5800 14.88419 1.1720493e-09 -191.13752 0.00017753363 1.3116581e-09 -2.0608866e-09 1.5433624e-10 -6.7800184e-09 - 5900 16.706646 8.6077652e-10 -191.13752 0.00017794528 9.2235699e-10 -1.6102419e-09 7.7989231e-11 -6.5963868e-09 - 6000 19.195439 5.2708656e-10 -191.13752 0.0001789751 5.4942864e-10 -1.0882941e-09 3.5646667e-11 -6.4862104e-09 - 6100 21.12983 2.325476e-10 -191.13752 0.0001807569 2.4150687e-10 -5.8295363e-10 1.6542883e-11 -6.4439488e-09 - 6200 22.954349 4.6103001e-11 -191.13752 0.00018302227 5.3284568e-11 -2.125555e-10 9.264294e-12 -6.4611762e-09 - 6300 24.779205 1.6246443e-11 -191.13752 0.00018541173 2.4386805e-11 -8.566705e-11 9.9387033e-12 -6.5339312e-09 - 6400 26.603863 1.4744476e-10 -191.13751 0.00018750725 1.5460292e-10 -2.1854704e-10 1.2454671e-11 -6.6323029e-09 - 6500 28.438807 4.0670554e-10 -191.13751 0.00018887546 4.1540944e-10 -5.5265965e-10 2.0454523e-11 -6.7446848e-09 - 6600 30.261593 7.1997609e-10 -191.13751 0.00018914788 7.4785363e-10 -9.9312474e-10 4.429436e-11 -6.8751447e-09 - 6700 32.081924 1.011863e-09 -191.13751 0.00018817658 1.080257e-09 -1.4281411e-09 8.7264316e-11 -7.0103089e-09 - 6800 33.897886 1.2214055e-09 -191.13751 0.00018635915 1.3481402e-09 -1.7820613e-09 1.4383303e-10 -7.1419056e-09 - 6900 35.712753 1.3150127e-09 -191.13752 0.00018434046 1.5093341e-09 -2.0332173e-09 2.0695782e-10 -7.2501404e-09 - 7000 38.1045 1.2853182e-09 -191.13752 0.0001825143 1.5377643e-09 -2.1694031e-09 2.6084212e-10 -7.2971336e-09 -Loop time of 38.1058 on 4 procs for 2000 steps with 2304 atoms + 5100 1.8409779 7.7530221e-10 -191.13751 0.00018808779 8.8219827e-10 -5.1894954e-10 1.1477898e-10 -6.2656816e-09 + 5200 3.665004 1.0914185e-09 -191.13752 0.00018469909 1.3356438e-09 -1.1167463e-09 2.5090286e-10 -6.5437879e-09 + 5300 5.4884019 1.3329143e-09 -191.13752 0.00018160964 1.7365431e-09 -1.6964741e-09 4.0718828e-10 -6.8217529e-09 + 5400 7.3083689 1.504171e-09 -191.13752 0.00017917616 1.9911092e-09 -2.1593835e-09 4.9328931e-10 -7.0385998e-09 + 5500 9.1408091 1.594802e-09 -191.13752 0.00017766571 2.0494572e-09 -2.4260642e-09 4.6275872e-10 -7.138857e-09 + 5600 10.962044 1.5743105e-09 -191.13752 0.00017717238 1.929034e-09 -2.4892277e-09 3.6487504e-10 -7.1146385e-09 + 5700 12.781977 1.4221294e-09 -191.13752 0.00017729486 1.6665332e-09 -2.3656166e-09 2.5500829e-10 -6.9804167e-09 + 5800 14.603715 1.1720493e-09 -191.13752 0.00017753363 1.3116581e-09 -2.0608866e-09 1.5433624e-10 -6.7800184e-09 + 5900 16.424077 8.6077652e-10 -191.13752 0.00017794528 9.2235699e-10 -1.6102419e-09 7.7989231e-11 -6.5963868e-09 + 6000 18.256381 5.2708656e-10 -191.13752 0.0001789751 5.4942864e-10 -1.0882941e-09 3.5646667e-11 -6.4862104e-09 + 6100 20.078511 2.325476e-10 -191.13752 0.0001807569 2.4150687e-10 -5.8295363e-10 1.6542883e-11 -6.4439488e-09 + 6200 21.898173 4.6103001e-11 -191.13752 0.00018302227 5.3284568e-11 -2.125555e-10 9.264294e-12 -6.4611762e-09 + 6300 23.719802 1.6246443e-11 -191.13752 0.00018541173 2.4386805e-11 -8.566705e-11 9.9387033e-12 -6.5339312e-09 + 6400 25.539218 1.4744476e-10 -191.13751 0.00018750725 1.5460292e-10 -2.1854704e-10 1.2454671e-11 -6.6323029e-09 + 6500 27.370666 4.0670554e-10 -191.13751 0.00018887546 4.1540944e-10 -5.5265965e-10 2.0454523e-11 -6.7446848e-09 + 6600 29.190932 7.1997609e-10 -191.13751 0.00018914788 7.4785363e-10 -9.9312474e-10 4.429436e-11 -6.8751447e-09 + 6700 31.011206 1.011863e-09 -191.13751 0.00018817658 1.080257e-09 -1.4281411e-09 8.7264316e-11 -7.0103089e-09 + 6800 32.835174 1.2214055e-09 -191.13751 0.00018635915 1.3481402e-09 -1.7820613e-09 1.4383303e-10 -7.1419056e-09 + 6900 34.652337 1.3150127e-09 -191.13752 0.00018434046 1.5093341e-09 -2.0332173e-09 2.0695782e-10 -7.2501404e-09 + 7000 36.481722 1.2853182e-09 -191.13752 0.0001825143 1.5377643e-09 -2.1694031e-09 2.6084212e-10 -7.2971336e-09 +Loop time of 36.483 on 4 procs for 2000 steps with 2304 atoms -Pair time (%) = 11.6751 (30.6386) -Neigh time (%) = 5.04 (13.2263) -Comm time (%) = 11.6076 (30.4614) -Outpt time (%) = 0.0704468 (0.184872) -Other time (%) = 9.7127 (25.4888) +Pair time (%) = 11.5618 (31.6909) +Neigh time (%) = 5.00785 (13.7265) +Comm time (%) = 10.9236 (29.9416) +Outpt time (%) = 0.0699228 (0.191659) +Other time (%) = 8.91982 (24.4492) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -342,33 +342,33 @@ Setting up run ... Memory usage per processor = 67.816 Mbytes Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 7000 0 1.2853182e-09 -191.13752 0.0001825143 1.5377643e-09 0 2.6084212e-10 -5.1277305e-09 - 7100 1.967001 2.8900693e-05 -191.1374 0.00029858743 1.4261761e-09 -1.2147479e-11 2.7859112e-10 -5.084773e-09 - 7200 3.8594291 3.8729132e-06 -191.13735 0.00035026315 1.1959825e-09 8.5346681e-11 2.5313035e-10 -4.9584953e-09 - 7300 5.7462461 1.8800545e-06 -191.13737 0.00033374421 8.9086282e-10 2.6798238e-10 2.0084282e-10 -4.7692463e-09 - 7400 7.6313682 1.2465603e-05 -191.13743 0.00026905846 5.6202827e-10 5.0489219e-10 1.2878585e-10 -4.5511096e-09 - 7500 9.5302551 1.6302004e-05 -191.13751 0.00018825521 2.7560343e-10 7.5207256e-10 5.6947859e-11 -4.362424e-09 - 7600 11.418292 9.462492e-06 -191.13758 0.00012203988 8.4877212e-11 9.6782588e-10 1.2617608e-11 -4.2488454e-09 - 7700 13.311642 1.652815e-06 -191.13761 8.983678e-05 1.0099314e-11 1.1176649e-09 1.4916363e-12 -4.2369828e-09 - 7800 15.206704 3.0576696e-07 -191.13761 9.5622171e-05 5.1427813e-11 1.1674588e-09 1.7611923e-11 -4.3302492e-09 - 7900 17.12826 3.2769295e-06 -191.13757 0.00012962457 1.905123e-10 1.1057791e-09 4.8229373e-11 -4.4960207e-09 - 8000 19.39729 4.7862796e-06 -191.13753 0.00017458341 3.9524144e-10 9.4866146e-10 7.7382429e-11 -4.6918777e-09 - 8100 21.332135 3.053451e-06 -191.13749 0.0002132668 6.2989738e-10 7.2412128e-10 9.7353436e-11 -4.8834384e-09 - 8200 23.161564 6.6180189e-07 -191.13747 0.00023418416 8.5464089e-10 4.6942869e-10 1.1187579e-10 -5.0480909e-09 - 8300 24.995088 3.8749151e-08 -191.13747 0.00023409933 1.0268939e-09 2.3847444e-10 1.2118338e-10 -5.1639054e-09 - 8400 26.81967 8.4692564e-07 -191.13748 0.0002174539 1.1122547e-09 8.8553407e-11 1.2219947e-10 -5.2187642e-09 - 8500 28.65691 1.392235e-06 -191.13751 0.00019325807 1.0989984e-09 5.0075535e-11 1.2293818e-10 -5.2142527e-09 - 8600 30.481611 9.7349899e-07 -191.13753 0.00017111327 9.8587453e-10 1.1774103e-10 1.2176493e-10 -5.1569143e-09 - 8700 32.30742 2.5296847e-07 -191.13754 0.00015789511 7.9484552e-10 2.5817073e-10 1.115647e-10 -5.0569238e-09 - 8800 34.142776 2.7539795e-09 -191.13755 0.00015589656 5.6635936e-10 4.2847179e-10 9.4176389e-11 -4.9223096e-09 - 8900 36.26129 2.1445555e-07 -191.13754 0.00016310107 3.4009702e-10 5.9208385e-10 7.0443075e-11 -4.7692236e-09 - 9000 38.193763 4.0126555e-07 -191.13753 0.00017495305 1.5426703e-10 7.172267e-10 4.3117956e-11 -4.6253241e-09 -Loop time of 38.195 on 4 procs for 2000 steps with 2304 atoms + 7100 1.8343461 2.8900693e-05 -191.1374 0.00029858743 1.4261761e-09 -1.2147479e-11 2.7859112e-10 -5.084773e-09 + 7200 3.6553662 3.8729132e-06 -191.13735 0.00035026315 1.1959825e-09 8.5346681e-11 2.5313035e-10 -4.9584953e-09 + 7300 5.4751222 1.8800545e-06 -191.13737 0.00033374421 8.9086282e-10 2.6798238e-10 2.0084282e-10 -4.7692463e-09 + 7400 7.3075111 1.2465603e-05 -191.13743 0.00026905846 5.6202827e-10 5.0489219e-10 1.2878585e-10 -4.5511096e-09 + 7500 9.1379161 1.6302004e-05 -191.13751 0.00018825521 2.7560343e-10 7.5207256e-10 5.6947859e-11 -4.362424e-09 + 7600 10.954739 9.462492e-06 -191.13758 0.00012203988 8.4877212e-11 9.6782588e-10 1.2617608e-11 -4.2488454e-09 + 7700 12.771528 1.652815e-06 -191.13761 8.983678e-05 1.0099314e-11 1.1176649e-09 1.4916363e-12 -4.2369828e-09 + 7800 14.588115 3.0576696e-07 -191.13761 9.5622171e-05 5.1427813e-11 1.1674588e-09 1.7611923e-11 -4.3302492e-09 + 7900 16.406614 3.2769295e-06 -191.13757 0.00012962457 1.905123e-10 1.1057791e-09 4.8229373e-11 -4.4960207e-09 + 8000 18.235755 4.7862796e-06 -191.13753 0.00017458341 3.9524144e-10 9.4866146e-10 7.7382429e-11 -4.6918777e-09 + 8100 20.052615 3.053451e-06 -191.13749 0.0002132668 6.2989738e-10 7.2412128e-10 9.7353436e-11 -4.8834384e-09 + 8200 21.869064 6.6180189e-07 -191.13747 0.00023418416 8.5464089e-10 4.6942869e-10 1.1187579e-10 -5.0480909e-09 + 8300 23.690373 3.8749151e-08 -191.13747 0.00023409933 1.0268939e-09 2.3847444e-10 1.2118338e-10 -5.1639054e-09 + 8400 25.5099 8.4692564e-07 -191.13748 0.0002174539 1.1122547e-09 8.8553407e-11 1.2219947e-10 -5.2187642e-09 + 8500 27.331066 1.392235e-06 -191.13751 0.00019325807 1.0989984e-09 5.0075535e-11 1.2293818e-10 -5.2142527e-09 + 8600 29.142882 9.7349899e-07 -191.13753 0.00017111327 9.8587453e-10 1.1774103e-10 1.2176493e-10 -5.1569143e-09 + 8700 30.961405 2.5296847e-07 -191.13754 0.00015789511 7.9484552e-10 2.5817073e-10 1.115647e-10 -5.0569238e-09 + 8800 32.785222 2.7539795e-09 -191.13755 0.00015589656 5.6635936e-10 4.2847179e-10 9.4176389e-11 -4.9223096e-09 + 8900 34.606184 2.1445555e-07 -191.13754 0.00016310107 3.4009702e-10 5.9208385e-10 7.0443075e-11 -4.7692236e-09 + 9000 36.427808 4.0126555e-07 -191.13753 0.00017495305 1.5426703e-10 7.172267e-10 4.3117956e-11 -4.6253241e-09 +Loop time of 36.4291 on 4 procs for 2000 steps with 2304 atoms -Pair time (%) = 11.6518 (30.5061) -Neigh time (%) = 5.02745 (13.1626) -Comm time (%) = 11.6812 (30.583) -Outpt time (%) = 0.0730298 (0.191202) -Other time (%) = 9.76157 (25.5572) +Pair time (%) = 11.563 (31.7411) +Neigh time (%) = 4.99044 (13.6991) +Comm time (%) = 10.8354 (29.7439) +Outpt time (%) = 0.0727538 (0.199714) +Other time (%) = 8.96747 (24.6162) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/elastic/bar1d_flux.screen b/examples/USER/atc/elastic/bar1d_flux.screen index d37fa92121..50c6730124 100644 --- a/examples/USER/atc/elastic/bar1d_flux.screen +++ b/examples/USER/atc/elastic/bar1d_flux.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic @@ -119,13 +119,13 @@ Step myTemp myPres PotEng 800 1.3218953e-08 -0.02139071 -4509.8852 900 1.6753544e-08 -0.026203391 -4509.8852 1000 2.0559423e-08 -0.031228823 -4509.8852 -Loop time of 23.6867 on 4 procs for 1000 steps with 2304 atoms +Loop time of 20.2117 on 4 procs for 1000 steps with 2304 atoms -Pair time (%) = 6.38692 (26.9642) -Neigh time (%) = 2.66811 (11.2642) -Comm time (%) = 7.46991 (31.5363) -Outpt time (%) = 0.0152652 (0.0644462) -Other time (%) = 7.14649 (30.1709) +Pair time (%) = 5.83883 (28.8884) +Neigh time (%) = 2.45972 (12.1698) +Comm time (%) = 5.73308 (28.3652) +Outpt time (%) = 0.0113837 (0.0563225) +Other time (%) = 6.16865 (30.5203) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -258,13 +258,13 @@ Step myTemp myPres PotEng 10800 1.684499e-08 -0.040493081 -4509.8852 10900 1.2305474e-08 -0.041691151 -4509.8851 11000 1.1330272e-08 -0.040137729 -4509.8851 -Loop time of 219.284 on 4 procs for 10000 steps with 2304 atoms +Loop time of 198.827 on 4 procs for 10000 steps with 2304 atoms -Pair time (%) = 60.8328 (27.7416) -Neigh time (%) = 25.4257 (11.5949) -Comm time (%) = 66.0034 (30.0996) -Outpt time (%) = 0.228812 (0.104345) -Other time (%) = 66.7928 (30.4595) +Pair time (%) = 58.1282 (29.2355) +Neigh time (%) = 24.4055 (12.2747) +Comm time (%) = 55.6289 (27.9785) +Outpt time (%) = 0.0868983 (0.0437054) +Other time (%) = 60.5779 (30.4676) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/elastic/bar1d_frac_step.screen b/examples/USER/atc/elastic/bar1d_frac_step.screen index 63f5c7f3bd..a19821c19c 100644 --- a/examples/USER/atc/elastic/bar1d_frac_step.screen +++ b/examples/USER/atc/elastic/bar1d_frac_step.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic @@ -109,13 +109,13 @@ Step Temp E_pair E_mol TotEng Press 800 9.5474556e-09 -4509.8852 0 -4509.8852 26.923147 900 1.2412323e-08 -4509.8852 0 -4509.8852 26.917542 1000 1.5423223e-08 -4509.8852 0 -4509.8852 26.911973 -Loop time of 20.835 on 4 procs for 1000 steps with 2304 atoms +Loop time of 19.6581 on 4 procs for 1000 steps with 2304 atoms -Pair time (%) = 5.85529 (28.1032) -Neigh time (%) = 2.53527 (12.1683) -Comm time (%) = 6.03739 (28.9772) -Outpt time (%) = 0.0180721 (0.0867391) -Other time (%) = 6.38895 (30.6645) +Pair time (%) = 5.96992 (30.3688) +Neigh time (%) = 2.49911 (12.7129) +Comm time (%) = 6.03219 (30.6855) +Outpt time (%) = 0.000867546 (0.00441317) +Other time (%) = 5.15602 (26.2285) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -205,13 +205,13 @@ Step Temp E_pair E_mol TotEng Press 4800 1.8690218e-08 -4509.8853 0 -4509.8853 26.908349 4900 1.9317873e-08 -4509.8852 0 -4509.8852 26.905059 5000 1.8273072e-08 -4509.8851 0 -4509.8851 26.904542 -Loop time of 108.649 on 4 procs for 5000 steps with 2304 atoms +Loop time of 97.2827 on 4 procs for 5000 steps with 2304 atoms -Pair time (%) = 30.1538 (27.7533) -Neigh time (%) = 13.1196 (12.0752) -Comm time (%) = 33.7221 (31.0376) -Outpt time (%) = 0.00899172 (0.00827591) -Other time (%) = 31.6449 (29.1257) +Pair time (%) = 29.7789 (30.6107) +Neigh time (%) = 12.5179 (12.8676) +Comm time (%) = 29.2909 (30.109) +Outpt time (%) = 0.00928915 (0.00954861) +Other time (%) = 25.6857 (26.4032) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/elastic/bar1d_ghost_flux.screen b/examples/USER/atc/elastic/bar1d_ghost_flux.screen index 99d129c16e..74243c3914 100644 --- a/examples/USER/atc/elastic/bar1d_ghost_flux.screen +++ b/examples/USER/atc/elastic/bar1d_ghost_flux.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic @@ -122,13 +122,13 @@ Step myTemp myPres PotEng 800 1.3809125e-08 -0.021486202 -4509.8852 900 1.6783957e-08 -0.026147268 -4509.8852 1000 1.9615527e-08 -0.030744945 -4509.8852 -Loop time of 19.1331 on 4 procs for 1000 steps with 2304 atoms +Loop time of 18.3775 on 4 procs for 1000 steps with 2304 atoms -Pair time (%) = 5.92606 (30.9728) -Neigh time (%) = 2.6207 (13.6972) -Comm time (%) = 6.28234 (32.8349) -Outpt time (%) = 0.00953484 (0.0498342) -Other time (%) = 4.29449 (22.4453) +Pair time (%) = 5.94283 (32.3375) +Neigh time (%) = 2.46573 (13.4171) +Comm time (%) = 6.00265 (32.663) +Outpt time (%) = 0.00820392 (0.044641) +Other time (%) = 3.95812 (21.5378) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -188,13 +188,13 @@ Step myTemp myPres PotEng 3800 9.0938842e-09 0.0087100206 -4509.885 3900 7.7454581e-09 0.016669158 -4509.885 4000 9.3314606e-09 0.023405906 -4509.885 -Loop time of 60.6473 on 4 procs for 3000 steps with 2304 atoms +Loop time of 54.728 on 4 procs for 3000 steps with 2304 atoms -Pair time (%) = 17.8815 (29.4844) -Neigh time (%) = 7.99824 (13.1881) -Comm time (%) = 20.0906 (33.1269) -Outpt time (%) = 0.030941 (0.0510179) -Other time (%) = 14.6461 (24.1496) +Pair time (%) = 17.812 (32.5465) +Neigh time (%) = 7.39237 (13.5075) +Comm time (%) = 17.7536 (32.4397) +Outpt time (%) = 0.0253569 (0.0463326) +Other time (%) = 11.7446 (21.46) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/elastic/bar1d_thermo_elastic.screen b/examples/USER/atc/elastic/bar1d_thermo_elastic.screen index f16b8e93bc..984047edc8 100644 --- a/examples/USER/atc/elastic/bar1d_thermo_elastic.screen +++ b/examples/USER/atc/elastic/bar1d_thermo_elastic.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic @@ -78,13 +78,13 @@ Memory usage per processor = 56.6533 Mbytes Step Temp E_pair E_mol TotEng Press 0 29.995658 -4509.8851 0 -4303.9707 135.84496 1 29.920966 -4509.8851 0 -4304.4835 135.59617 -Loop time of 0.0319905 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0227802 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.00614798 (19.2181) +Pair time (%) = 0.00607026 (26.6471) Neigh time (%) = 0 (0) -Comm time (%) = 0.00152296 (4.76065) -Outpt time (%) = 8.75592e-05 (0.273704) -Other time (%) = 0.024232 (75.7475) +Comm time (%) = 0.00152951 (6.71423) +Outpt time (%) = 8.60691e-05 (0.377825) +Other time (%) = 0.0150943 (66.2608) Nlocal: 576 ave 648 max 504 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/elastic/cnt_electrostatic.screen b/examples/USER/atc/elastic/cnt_electrostatic.screen index 5c25e853b7..f875b1889f 100644 --- a/examples/USER/atc/elastic/cnt_electrostatic.screen +++ b/examples/USER/atc/elastic/cnt_electrostatic.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal atom_style atomic @@ -190,1013 +190,1013 @@ Setting up run ... Memory usage per processor = 53.947 Mbytes Step CPU TotEng KinEng 0 0 -7315.3918 4.2386027e-06 - 1 0.025913 -7315.3918 8.3975109e-06 - 2 0.045259953 -7315.3918 1.4120368e-05 - 3 0.064243078 -7315.3918 2.1378868e-05 - 4 0.083484888 -7315.3918 3.0172501e-05 - 5 0.1025219 -7315.3918 4.0500585e-05 - 6 0.12159204 -7315.3918 5.2362272e-05 - 7 0.1406939 -7315.3918 6.5756548e-05 - 8 0.159796 -7315.3918 8.0682245e-05 - 9 0.17882586 -7315.3918 9.713804e-05 - 10 0.20605087 -7315.3918 0.00011512246 - 11 0.22499394 -7315.3918 0.00013463391 - 12 0.24381399 -7315.3918 0.00015567063 - 13 0.26263404 -7315.3918 0.00017823074 - 14 0.28149986 -7315.3918 0.00020231225 - 15 0.30030489 -7315.3918 0.00022791303 - 16 0.31924295 -7315.3918 0.00025503085 - 17 0.33814692 -7315.3918 0.00028366338 - 18 0.35699296 -7315.3918 0.00031380817 - 19 0.37582588 -7315.3918 0.0003454627 - 20 0.40282106 -7315.3918 0.00037862437 - 21 0.4217279 -7315.3918 0.0004132905 - 22 0.44052505 -7315.3918 0.00044945835 - 23 0.45962286 -7315.3918 0.00048712513 - 24 0.47855091 -7315.3918 0.00052628798 - 25 0.49746585 -7315.3918 0.00056694404 - 26 0.51631498 -7315.3918 0.00060909036 - 27 0.53537107 -7315.3918 0.00065272401 - 28 0.55418205 -7315.3918 0.00069784199 - 29 0.57301688 -7315.3917 0.00074444131 - 30 0.59987688 -7315.3917 0.00079251893 - 31 0.61917496 -7315.3917 0.00084207182 - 32 0.63827991 -7315.3917 0.00089309691 - 33 0.65720487 -7315.3917 0.00094559113 - 34 0.67610192 -7315.3917 0.00099955142 - 35 0.69493008 -7315.3917 0.0010549747 - 36 0.71375394 -7315.3917 0.0011118579 - 37 0.73265195 -7315.3917 0.0011701978 - 38 0.75149798 -7315.3917 0.0012299916 - 39 0.77037001 -7315.3917 0.001291236 - 40 0.79728699 -7315.3917 0.001353928 - 41 0.81623793 -7315.3917 0.0014180645 - 42 0.83505106 -7315.3917 0.0014836425 - 43 0.85391808 -7315.3917 0.0015506588 - 44 0.8726809 -7315.3917 0.0016191104 - 45 0.89161706 -7315.3917 0.0016889941 - 46 0.91046906 -7315.3917 0.0017603069 - 47 0.92947698 -7315.3917 0.0018330457 - 48 0.94840693 -7315.3917 0.0019072073 - 49 0.96721387 -7315.3916 0.0019827887 - 50 1.012126 -7315.3916 0.0020597866 - 51 1.0314291 -7315.3916 0.002138198 - 52 1.0504959 -7315.3916 0.0022180196 - 53 1.0694458 -7315.3916 0.0022992484 - 54 1.0885279 -7315.3916 0.0023818813 - 55 1.1075139 -7315.3916 0.0024659149 - 56 1.126513 -7315.3916 0.0025513463 - 57 1.1454639 -7315.3916 0.0026381721 - 58 1.1645339 -7315.3916 0.0027263893 - 59 1.183454 -7315.3916 0.0028159946 - 60 1.2103879 -7315.3916 0.0029069848 - 61 1.2294168 -7315.3916 0.0029993569 - 62 1.2482979 -7315.3916 0.0030931075 - 63 1.2671239 -7315.3915 0.0031882335 - 64 1.2859581 -7315.3915 0.0032847318 - 65 1.3048449 -7315.3915 0.0033825991 - 66 1.3236229 -7315.3915 0.0034818323 - 67 1.3424489 -7315.3915 0.0035824284 - 68 1.36145 -7315.3915 0.0036843841 - 69 1.380322 -7315.3915 0.0037876964 - 70 1.4305179 -7315.3915 0.0038923623 - 71 1.4635439 -7315.3915 0.0039983787 - 72 1.5035119 -7315.3915 0.0041057427 - 73 1.5434999 -7315.3915 0.0042144511 - 74 1.583421 -7315.3915 0.0043245012 - 75 1.6233609 -7315.3915 0.0044358899 - 76 1.6632459 -7315.3914 0.0045486143 - 77 1.703018 -7315.3914 0.0046626717 - 78 1.742919 -7315.3914 0.0047780591 - 79 1.7818019 -7315.3914 0.0048947738 - 80 1.8387511 -7315.3914 0.0050128131 - 81 1.8779979 -7315.3914 0.005132174 - 82 1.916949 -7315.3914 0.0052528541 - 83 1.9458179 -7315.3914 0.0053748505 - 84 1.98471 -7315.3914 0.0054981606 - 85 2.023526 -7315.3914 0.0056227818 - 86 2.063381 -7315.3913 0.0057487114 - 87 2.0922329 -7315.3913 0.0058759467 - 88 2.133029 -7315.3913 0.0060044851 - 89 2.1730049 -7315.3913 0.006134324 - 90 2.2306089 -7315.3913 0.0062654606 - 91 2.2600079 -7315.3913 0.0063978923 - 92 2.2789419 -7315.3913 0.0065316164 - 93 2.2978239 -7315.3913 0.0066666301 - 94 2.316736 -7315.3913 0.0068029305 - 95 2.3356309 -7315.3913 0.006940515 - 96 2.354538 -7315.3912 0.0070793805 - 97 2.3733749 -7315.3912 0.0072195241 - 98 2.392247 -7315.3912 0.0073609428 - 99 2.411238 -7315.3912 0.0075036336 - 100 2.4561291 -7315.3912 0.0076475932 - 101 2.4755199 -7315.3912 0.0077928183 - 102 2.4944649 -7315.3912 0.0079393056 - 103 2.5235469 -7315.3912 0.0080870517 - 104 2.563426 -7315.3912 0.0082360529 - 105 2.6005249 -7315.3911 0.0083863055 - 106 2.6434591 -7315.3911 0.0085378058 - 107 2.6824989 -7315.3911 0.0086905498 - 108 2.7214909 -7315.3911 0.0088445335 - 109 2.763298 -7315.3911 0.0089997527 - 110 2.7902479 -7315.3911 0.0091562032 - 111 2.8092921 -7315.3911 0.0093138804 - 112 2.828186 -7315.3911 0.00947278 - 113 2.8471069 -7315.3911 0.0096328972 - 114 2.865905 -7315.391 0.0097942273 - 115 2.8848131 -7315.391 0.0099567653 - 116 2.903563 -7315.391 0.010120506 - 117 2.922395 -7315.391 0.010285445 - 118 2.941237 -7315.391 0.010451576 - 119 2.9600379 -7315.391 0.010618895 - 120 2.986969 -7315.391 0.010787395 - 121 3.0060699 -7315.391 0.010957072 - 122 3.0249379 -7315.3909 0.011127918 - 123 3.0439019 -7315.3909 0.01129993 - 124 3.062773 -7315.3909 0.0114731 - 125 3.081691 -7315.3909 0.011647424 - 126 3.1006551 -7315.3909 0.011822894 - 127 3.1195109 -7315.3909 0.011999506 - 128 3.1383929 -7315.3909 0.012177252 - 129 3.1572239 -7315.3908 0.012356127 - 130 3.1840229 -7315.3908 0.012536125 - 131 3.202899 -7315.3908 0.012717239 - 132 3.2217081 -7315.3908 0.012899462 - 133 3.2404919 -7315.3908 0.01308279 - 134 3.2593999 -7315.3908 0.013267215 - 135 3.2783759 -7315.3908 0.01345273 - 136 3.297169 -7315.3908 0.01363933 - 137 3.3160369 -7315.3907 0.013827009 - 138 3.3348699 -7315.3907 0.014015759 - 139 3.353708 -7315.3907 0.014205574 - 140 3.3808229 -7315.3907 0.014396449 - 141 3.399708 -7315.3907 0.014588376 - 142 3.418689 -7315.3907 0.014781349 - 143 3.437552 -7315.3907 0.014975362 - 144 3.4565399 -7315.3906 0.015170409 - 145 3.4756119 -7315.3906 0.015366482 - 146 3.4944689 -7315.3906 0.015563577 - 147 3.5133529 -7315.3906 0.015761685 - 148 3.5322909 -7315.3906 0.015960802 - 149 3.5512071 -7315.3906 0.01616092 - 150 3.5958989 -7315.3905 0.016362034 - 151 3.6150811 -7315.3905 0.016564137 - 152 3.6339209 -7315.3905 0.016767223 - 153 3.6527231 -7315.3905 0.016971286 - 154 3.671555 -7315.3905 0.017176319 - 155 3.6904569 -7315.3905 0.017382317 - 156 3.7093489 -7315.3905 0.017589273 - 157 3.7282 -7315.3904 0.01779718 - 158 3.7469959 -7315.3904 0.018006034 - 159 3.765898 -7315.3904 0.018215827 - 160 3.7926369 -7315.3904 0.018426554 - 161 3.811542 -7315.3904 0.018638208 - 162 3.830369 -7315.3904 0.018850784 - 163 3.8492689 -7315.3903 0.019064276 - 164 3.868113 -7315.3903 0.019278677 - 165 3.887073 -7315.3903 0.019493981 - 166 3.9060359 -7315.3903 0.019710184 - 167 3.924907 -7315.3903 0.019927278 - 168 3.943763 -7315.3903 0.020145259 - 169 3.96261 -7315.3902 0.02036412 - 170 3.9894979 -7315.3902 0.020583855 - 171 4.0085289 -7315.3902 0.02080446 - 172 4.0276039 -7315.3902 0.021025928 - 173 4.0465739 -7315.3902 0.021248253 - 174 4.0655529 -7315.3902 0.021471431 - 175 4.08444 -7315.3901 0.021695456 - 176 4.1033709 -7315.3901 0.021920323 - 177 4.1222379 -7315.3901 0.022146026 - 178 4.141032 -7315.3901 0.022372559 - 179 4.15994 -7315.3901 0.022599919 - 180 4.186826 -7315.3901 0.0228281 - 181 4.205874 -7315.39 0.023057097 - 182 4.224925 -7315.39 0.023286904 - 183 4.243861 -7315.39 0.023517518 - 184 4.262687 -7315.39 0.023748934 - 185 4.2815919 -7315.39 0.023981146 - 186 4.3004301 -7315.3899 0.024214151 - 187 4.319277 -7315.3899 0.024447944 - 188 4.3381529 -7315.3899 0.024682521 - 189 4.3570549 -7315.3899 0.024917876 - 190 4.383832 -7315.3899 0.025154007 - 191 4.4028049 -7315.3898 0.025390909 - 192 4.4217789 -7315.3898 0.025628577 - 193 4.4408009 -7315.3898 0.025867009 - 194 4.459904 -7315.3898 0.026106199 - 195 4.478879 -7315.3898 0.026346144 - 196 4.4978209 -7315.3897 0.026586841 - 197 4.5166829 -7315.3897 0.026828285 - 198 4.5356619 -7315.3897 0.027070473 - 199 4.5545111 -7315.3897 0.0273134 - 200 4.599169 -7315.3897 0.027557065 - 201 4.6184759 -7315.3896 0.027801461 - 202 4.637491 -7315.3896 0.028046587 - 203 4.6565189 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-7315.3664 0.18659321 + 749 15.371665 -7315.3664 0.1868316 + 750 15.417015 -7315.3663 0.18706945 + 751 15.436115 -7315.3663 0.18730677 + 752 15.455065 -7315.3662 0.18754356 + 753 15.474237 -7315.3662 0.18777982 + 754 15.493455 -7315.3661 0.18801554 + 755 15.512631 -7315.366 0.18825072 + 756 15.531568 -7315.366 0.18848536 + 757 15.550779 -7315.3659 0.18871946 + 758 15.570039 -7315.3659 0.18895302 + 759 15.589141 -7315.3658 0.18918604 + 760 15.616938 -7315.3658 0.18941851 + 761 15.636101 -7315.3657 0.18965044 + 762 15.65527 -7315.3656 0.18988182 + 763 15.674185 -7315.3656 0.19011264 + 764 15.693115 -7315.3655 0.19034292 + 765 15.712031 -7315.3655 0.19057265 + 766 15.731077 -7315.3654 0.19080182 + 767 15.750078 -7315.3654 0.19103044 + 768 15.769287 -7315.3653 0.1912585 + 769 15.788333 -7315.3652 0.19148601 + 770 15.815414 -7315.3652 0.19171296 + 771 15.83443 -7315.3651 0.19193934 + 772 15.853335 -7315.3651 0.19216517 + 773 15.872544 -7315.365 0.19239044 + 774 15.891509 -7315.365 0.19261514 + 775 15.910455 -7315.3649 0.19283927 + 776 15.929404 -7315.3648 0.19306284 + 777 15.948397 -7315.3648 0.19328584 + 778 15.967407 -7315.3647 0.19350828 + 779 15.986334 -7315.3647 0.19373014 + 780 16.013399 -7315.3646 0.19395143 + 781 16.032359 -7315.3645 0.19417215 + 782 16.051267 -7315.3645 0.19439229 + 783 16.070207 -7315.3644 0.19461186 + 784 16.089285 -7315.3644 0.19483084 + 785 16.108327 -7315.3643 0.19504925 + 786 16.127217 -7315.3643 0.19526708 + 787 16.146418 -7315.3642 0.19548433 + 788 16.165574 -7315.3641 0.19570099 + 789 16.184773 -7315.3641 0.19591706 + 790 16.212088 -7315.364 0.19613255 + 791 16.231197 -7315.364 0.19634745 + 792 16.250106 -7315.3639 0.19656175 + 793 16.26914 -7315.3639 0.19677546 + 794 16.288362 -7315.3638 0.19698857 + 795 16.307582 -7315.3637 0.19720108 + 796 16.326831 -7315.3637 0.19741299 + 797 16.345816 -7315.3636 0.1976243 + 798 16.365016 -7315.3636 0.197835 + 799 16.383974 -7315.3635 0.19804509 + 800 16.429457 -7315.3635 0.19825457 + 801 16.44862 -7315.3634 0.19846343 + 802 16.467608 -7315.3633 0.19867167 + 803 16.486555 -7315.3633 0.19887929 + 804 16.505489 -7315.3632 0.19908629 + 805 16.524621 -7315.3632 0.19929266 + 806 16.543692 -7315.3631 0.1994984 + 807 16.562825 -7315.3631 0.1997035 + 808 16.581854 -7315.363 0.19990796 + 809 16.600788 -7315.3629 0.20011178 + 810 16.627701 -7315.3629 0.20031496 + 811 16.646588 -7315.3628 0.20051749 + 812 16.665697 -7315.3628 0.20071936 + 813 16.684648 -7315.3627 0.20092058 + 814 16.703594 -7315.3626 0.20112113 + 815 16.722818 -7315.3626 0.20132103 + 816 16.741978 -7315.3625 0.20152025 + 817 16.760986 -7315.3625 0.2017188 + 818 16.779984 -7315.3624 0.20191667 + 819 16.799118 -7315.3624 0.20211386 + 820 16.8263 -7315.3623 0.20231036 + 821 16.845553 -7315.3622 0.20250618 + 822 16.864954 -7315.3622 0.2027013 + 823 16.884268 -7315.3621 0.20289573 + 824 16.903459 -7315.3621 0.20308946 + 825 16.922495 -7315.362 0.20328247 + 826 16.941627 -7315.362 0.20347478 + 827 16.960803 -7315.3619 0.20366638 + 828 16.980071 -7315.3618 0.20385726 + 829 16.999308 -7315.3618 0.20404742 + 830 17.0262 -7315.3617 0.20423685 + 831 17.045235 -7315.3617 0.20442555 + 832 17.064133 -7315.3616 0.20461352 + 833 17.083093 -7315.3616 0.20480075 + 834 17.102017 -7315.3615 0.20498725 + 835 17.120996 -7315.3614 0.205173 + 836 17.139901 -7315.3614 0.205358 + 837 17.15907 -7315.3613 0.20554225 + 838 17.177997 -7315.3613 0.20572574 + 839 17.197223 -7315.3612 0.20590848 + 840 17.224468 -7315.3612 0.20609045 + 841 17.243662 -7315.3611 0.20627166 + 842 17.263001 -7315.361 0.2064521 + 843 17.282404 -7315.361 0.20663177 + 844 17.301579 -7315.3609 0.20681066 + 845 17.32082 -7315.3609 0.20698878 + 846 17.340049 -7315.3608 0.20716611 + 847 17.359117 -7315.3608 0.20734266 + 848 17.378353 -7315.3607 0.20751842 + 849 17.39765 -7315.3606 0.20769339 + 850 17.443446 -7315.3606 0.20786757 + 851 17.463294 -7315.3605 0.20804095 + 852 17.482727 -7315.3605 0.20821353 + 853 17.502185 -7315.3604 0.2083853 + 854 17.521495 -7315.3604 0.20855628 + 855 17.540867 -7315.3603 0.20872644 + 856 17.560252 -7315.3602 0.20889579 + 857 17.579745 -7315.3602 0.20906433 + 858 17.599004 -7315.3601 0.20923205 + 859 17.618626 -7315.3601 0.20939895 + 860 17.645992 -7315.36 0.20956503 + 861 17.665157 -7315.3599 0.20973029 + 862 17.684302 -7315.3599 0.20989472 + 863 17.70353 -7315.3598 0.21005832 + 864 17.722694 -7315.3598 0.21022108 + 865 17.741712 -7315.3597 0.21038301 + 866 17.761069 -7315.3597 0.21054411 + 867 17.780086 -7315.3596 0.21070436 + 868 17.798971 -7315.3595 0.21086378 + 869 17.81804 -7315.3595 0.21102234 + 870 17.845231 -7315.3594 0.21118007 + 871 17.864308 -7315.3594 0.21133694 + 872 17.883326 -7315.3593 0.21149296 + 873 17.902508 -7315.3593 0.21164813 + 874 17.921543 -7315.3592 0.21180245 + 875 17.940635 -7315.3591 0.2119559 + 876 17.959632 -7315.3591 0.2121085 + 877 17.978615 -7315.359 0.21226024 + 878 17.997654 -7315.359 0.21241111 + 879 18.016698 -7315.3589 0.21256112 + 880 18.043879 -7315.3588 0.21271026 + 881 18.063193 -7315.3588 0.21285853 + 882 18.082366 -7315.3587 0.21300594 + 883 18.101469 -7315.3587 0.21315246 + 884 18.120602 -7315.3586 0.21329812 + 885 18.139791 -7315.3586 0.2134429 + 886 18.158974 -7315.3585 0.2135868 + 887 18.178113 -7315.3584 0.21372982 + 888 18.197161 -7315.3584 0.21387196 + 889 18.216521 -7315.3583 0.21401322 + 890 18.243646 -7315.3583 0.21415359 + 891 18.262677 -7315.3582 0.21429308 + 892 18.281839 -7315.3581 0.21443167 + 893 18.300928 -7315.3581 0.21456938 + 894 18.320105 -7315.358 0.2147062 + 895 18.339261 -7315.358 0.21484212 + 896 18.358159 -7315.3579 0.21497714 + 897 18.377266 -7315.3579 0.21511127 + 898 18.396412 -7315.3578 0.2152445 + 899 18.415596 -7315.3577 0.21537683 + 900 18.461248 -7315.3577 0.21550825 + 901 18.480451 -7315.3576 0.21563876 + 902 18.499647 -7315.3576 0.21576837 + 903 18.518825 -7315.3575 0.21589707 + 904 18.538025 -7315.3574 0.21602485 + 905 18.557183 -7315.3574 0.21615172 + 906 18.576312 -7315.3573 0.21627767 + 907 18.59552 -7315.3573 0.2164027 + 908 18.614709 -7315.3572 0.21652681 + 909 18.633955 -7315.3572 0.21664999 + 910 18.661065 -7315.3571 0.21677224 + 911 18.680179 -7315.357 0.21689356 + 912 18.699061 -7315.357 0.21701394 + 913 18.718336 -7315.3569 0.21713339 + 914 18.73735 -7315.3569 0.21725189 + 915 18.756466 -7315.3568 0.21736946 + 916 18.775627 -7315.3567 0.21748607 + 917 18.794877 -7315.3567 0.21760173 + 918 18.813959 -7315.3566 0.21771644 + 919 18.833135 -7315.3566 0.21783019 + 920 18.860477 -7315.3565 0.21794298 + 921 18.879801 -7315.3564 0.2180548 + 922 18.899054 -7315.3564 0.21816566 + 923 18.918125 -7315.3563 0.21827554 + 924 18.937243 -7315.3563 0.21838445 + 925 18.956377 -7315.3562 0.21849238 + 926 18.975639 -7315.3561 0.21859933 + 927 18.994689 -7315.3561 0.21870529 + 928 19.01373 -7315.356 0.21881025 + 929 19.033037 -7315.356 0.21891423 + 930 19.060503 -7315.3559 0.2190172 + 931 19.080122 -7315.3558 0.21911918 + 932 19.099722 -7315.3558 0.21922015 + 933 19.119111 -7315.3557 0.21932011 + 934 19.138812 -7315.3557 0.21941906 + 935 19.158369 -7315.3556 0.21951699 + 936 19.177379 -7315.3556 0.2196139 + 937 19.196466 -7315.3555 0.21970979 + 938 19.215691 -7315.3554 0.21980465 + 939 19.235033 -7315.3554 0.21989848 + 940 19.262133 -7315.3553 0.21999128 + 941 19.281176 -7315.3553 0.22008304 + 942 19.300346 -7315.3552 0.22017376 + 943 19.319367 -7315.3551 0.22026344 + 944 19.338294 -7315.3551 0.22035207 + 945 19.35722 -7315.355 0.22043965 + 946 19.376077 -7315.355 0.22052618 + 947 19.394983 -7315.3549 0.22061165 + 948 19.413817 -7315.3548 0.22069606 + 949 19.432723 -7315.3548 0.22077941 + 950 19.478093 -7315.3547 0.2208617 + 951 19.497418 -7315.3547 0.22094292 + 952 19.516572 -7315.3546 0.22102306 + 953 19.535964 -7315.3545 0.22110214 + 954 19.555311 -7315.3545 0.22118014 + 955 19.574763 -7315.3544 0.22125706 + 956 19.594197 -7315.3544 0.2213329 + 957 19.613595 -7315.3543 0.22140765 + 958 19.633094 -7315.3542 0.22148132 + 959 19.652629 -7315.3542 0.22155391 + 960 19.680302 -7315.3541 0.2216254 + 961 19.699927 -7315.3541 0.2216958 + 962 19.719062 -7315.354 0.2217651 + 963 19.738046 -7315.3539 0.22183331 + 964 19.757315 -7315.3539 0.22190042 + 965 19.776533 -7315.3538 0.22196643 + 966 19.795462 -7315.3538 0.22203133 + 967 19.814567 -7315.3537 0.22209513 + 968 19.833558 -7315.3536 0.22215783 + 969 19.852703 -7315.3536 0.22221941 + 970 19.879659 -7315.3535 0.22227989 + 971 19.898603 -7315.3535 0.22233925 + 972 19.917726 -7315.3534 0.2223975 + 973 19.936822 -7315.3533 0.22245464 + 974 19.955994 -7315.3533 0.22251066 + 975 19.975032 -7315.3532 0.22256556 + 976 19.994185 -7315.3532 0.22261935 + 977 20.013388 -7315.3531 0.22267201 + 978 20.032566 -7315.353 0.22272356 + 979 20.051608 -7315.353 0.22277398 + 980 20.078494 -7315.3529 0.22282328 + 981 20.09753 -7315.3529 0.22287146 + 982 20.116552 -7315.3528 0.22291852 + 983 20.13569 -7315.3527 0.22296445 + 984 20.154826 -7315.3527 0.22300925 + 985 20.174111 -7315.3526 0.22305293 + 986 20.193338 -7315.3526 0.22309548 + 987 20.212268 -7315.3525 0.2231369 + 988 20.231171 -7315.3524 0.2231772 + 989 20.25031 -7315.3524 0.22321637 + 990 20.277598 -7315.3523 0.22325442 + 991 20.297066 -7315.3523 0.22329133 + 992 20.316495 -7315.3522 0.22332712 + 993 20.336066 -7315.3521 0.22336179 + 994 20.355236 -7315.3521 0.22339532 + 995 20.37456 -7315.352 0.22342773 + 996 20.393788 -7315.352 0.22345901 + 997 20.413065 -7315.3519 0.22348916 + 998 20.432142 -7315.3518 0.22351819 + 999 20.451374 -7315.3518 0.22354609 + 1000 20.497102 -7315.3517 0.22357286 +Loop time of 20.4971 on 4 procs for 1000 steps with 1008 atoms -Pair time (%) = 3.10604 (13.8416) -Neigh time (%) = 0.167931 (0.748363) -Comm time (%) = 0.301776 (1.34482) -Outpt time (%) = 0.689008 (3.07047) -Other time (%) = 18.1751 (80.9947) +Pair time (%) = 3.04551 (14.8582) +Neigh time (%) = 0.158295 (0.772279) +Comm time (%) = 0.126693 (0.6181) +Outpt time (%) = 0.410083 (2.00069) +Other time (%) = 16.7565 (81.7507) Nlocal: 252 ave 256 max 248 min Histogram: 1 0 0 0 0 2 0 0 0 1 diff --git a/examples/USER/atc/elastic/cnt_electrostatic2.screen b/examples/USER/atc/elastic/cnt_electrostatic2.screen index e6cbcecc21..d44892fbfa 100644 --- a/examples/USER/atc/elastic/cnt_electrostatic2.screen +++ b/examples/USER/atc/elastic/cnt_electrostatic2.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal atom_style atomic @@ -185,18 +185,18 @@ Setting up run ... Memory usage per processor = 53.9593 Mbytes Step CPU TotEng KinEng 0 0 -7315.3918 4.2386027e-06 - 20 0.64673209 -7315.3918 0.0003453277 - 40 1.237083 -7315.3918 0.0012274403 - 60 1.9823961 -7315.3918 0.0026370119 - 80 3.763129 -7315.3918 0.004552872 - 100 4.350879 -7315.3918 0.0069472253 -Loop time of 4.35091 on 4 procs for 100 steps with 1008 atoms + 20 0.92063498 -7315.3918 0.0003453277 + 40 1.51669 -7315.3918 0.0012274403 + 60 2.113302 -7315.3918 0.0026370119 + 80 2.7108579 -7315.3918 0.004552872 + 100 3.3048739 -7315.3918 0.0069472253 +Loop time of 3.3049 on 4 procs for 100 steps with 1008 atoms -Pair time (%) = 0.227557 (5.23011) +Pair time (%) = 0.198261 (5.99899) Neigh time (%) = 0 (0) -Comm time (%) = 0.0865325 (1.98884) -Outpt time (%) = 0.127282 (2.92542) -Other time (%) = 3.90954 (89.8556) +Comm time (%) = 0.0253496 (0.76703) +Outpt time (%) = 0.0820183 (2.48171) +Other time (%) = 2.99928 (90.7523) Nlocal: 252 ave 256 max 248 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/elastic/cnt_fixed_charge.screen b/examples/USER/atc/elastic/cnt_fixed_charge.screen index 8051c86ff5..ce1cf0f617 100644 --- a/examples/USER/atc/elastic/cnt_fixed_charge.screen +++ b/examples/USER/atc/elastic/cnt_fixed_charge.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal atom_style charge dielectric 1. @@ -263,7 +263,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] 480 -6155.5887 0 -0.0058774787 8.0639107e-12 96.934537 -0.1 0 0 0 -0.00094915808 0.00030232037 -4.1063286e-10 -0.0063827796 0.26227474 -0.0012514785 490 -6155.5887 0 -0.0071402115 -4.9061812e-11 96.934554 -0.1 0 0 0 -0.00094915808 0.00014674646 -1.4276993e-09 -0.0085602294 0.26227356 -0.0010959045 500 -6155.5887 0 -0.0089111607 -5.2606473e-11 96.934565 -0.1 0 0 0 -0.00094915808 0.00062500656 6.8011742e-10 -0.0084420596 0.26227196 -0.0015741646 -Loop time of 32.7055 on 4 procs for 500 steps with 846 atoms +Loop time of 31.4823 on 4 procs for 500 steps with 846 atoms Minimization stats: Stopping criterion = max force evaluations @@ -274,11 +274,11 @@ Minimization stats: Final line search alpha, max atom move = 1 0.000212848 Iterations, force evaluations = 500 1000 -Pair time (%) = 7.49533 (22.9176) +Pair time (%) = 7.40994 (23.5368) Neigh time (%) = 0 (0) -Comm time (%) = 0.531961 (1.62652) -Outpt time (%) = 0.464386 (1.4199) -Other time (%) = 24.2138 (74.0359) +Comm time (%) = 0.477106 (1.51547) +Outpt time (%) = 0.496665 (1.5776) +Other time (%) = 23.0986 (73.3701) Nlocal: 211.5 ave 216 max 207 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -328,13 +328,13 @@ Memory usage per processor = 54.1206 Mbytes Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] 500 -6155.5887 0 -0.0089111607 -5.2606424e-11 96.934565 -0.1 0 0 0 -0.00094915808 0.00062500656 6.8011742e-10 -0.0084420596 0.26227196 -0.0015741646 501 -6155.5887 0 -0.0089111607 -5.2606424e-11 96.934565 -0.1 0 0 0 -0.00094915808 0.00062500656 6.8011742e-10 -0.0084420596 0.26227196 -0.0015741646 -Loop time of 0.0594741 on 4 procs for 1 steps with 846 atoms +Loop time of 0.0611534 on 4 procs for 1 steps with 846 atoms -Pair time (%) = 0.00749248 (12.5979) +Pair time (%) = 0.00749266 (12.2522) Neigh time (%) = 0 (0) -Comm time (%) = 0.000545979 (0.918011) -Outpt time (%) = 0.0173965 (29.2505) -Other time (%) = 0.0340391 (57.2336) +Comm time (%) = 0.000597417 (0.976916) +Outpt time (%) = 0.0185712 (30.3682) +Other time (%) = 0.0344921 (56.4026) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 diff --git a/examples/USER/atc/elastic/eam_energy.screen b/examples/USER/atc/elastic/eam_energy.screen index 1695aa1bcd..f49085bd23 100644 --- a/examples/USER/atc/elastic/eam_energy.screen +++ b/examples/USER/atc/elastic/eam_energy.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal atom_style atomic atom_modify map hash @@ -87,13 +87,13 @@ Setting up run ... Memory usage per processor = 41.8034 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1414.8 0 -1414.8 0.022463201 -Loop time of 7.62939e-06 on 4 procs for 0 steps with 360 atoms +Loop time of 1.0252e-05 on 4 procs for 0 steps with 360 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) Comm time (%) = 0 (0) Outpt time (%) = 0 (0) -Other time (%) = 7.62939e-06 (100) +Other time (%) = 1.0252e-05 (100) Nlocal: 90 ave 90 max 90 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -129,13 +129,13 @@ Memory usage per processor = 41.8034 Mbytes Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 0 -1414.8 0 0 0 0 -19.38 0 -19.38 40.8 0 0 1 -1414.8 0 0 0 0 -19.38 0 -19.38 40.8 0 0 -Loop time of 0.00541574 on 4 procs for 1 steps with 360 atoms +Loop time of 0.00549316 on 4 procs for 1 steps with 360 atoms -Pair time (%) = 0.000424087 (7.83064) +Pair time (%) = 0.000414193 (7.54015) Neigh time (%) = 0 (0) -Comm time (%) = 0.000101745 (1.87869) -Outpt time (%) = 0.00190574 (35.1889) -Other time (%) = 0.00298417 (55.1017) +Comm time (%) = 6.98566e-05 (1.2717) +Outpt time (%) = 0.0019924 (36.2706) +Other time (%) = 0.00301671 (54.9175) Nlocal: 90 ave 90 max 90 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -158,13 +158,13 @@ Memory usage per processor = 41.8034 Mbytes Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 1 -1414.7633 0 0.036746101 0 0 -19.38 0.1 -19.38 40.8 0 0 2 -1414.7633 0 0.036746101 0.036746101 0 -19.38 0.1 -19.38 40.8 0 0 -Loop time of 0.00706458 on 4 procs for 1 steps with 360 atoms +Loop time of 0.00695777 on 4 procs for 1 steps with 360 atoms -Pair time (%) = 0.000441551 (6.25021) +Pair time (%) = 0.000445962 (6.40955) Neigh time (%) = 0 (0) -Comm time (%) = 0.000136375 (1.93041) -Outpt time (%) = 0.00180322 (25.5248) -Other time (%) = 0.00468343 (66.2946) +Comm time (%) = 0.000112355 (1.61481) +Outpt time (%) = 0.00171965 (24.7156) +Other time (%) = 0.0046798 (67.26) Nlocal: 90 ave 90 max 90 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -187,13 +187,13 @@ Memory usage per processor = 41.8034 Mbytes Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 2 -1414.653 0 0.1469844 0.036746101 0 -19.38 0.2 -19.38 40.8 0 0 3 -1414.653 0 0.1469844 0.1469844 0 -19.38 0.2 -19.38 40.8 0 0 -Loop time of 0.00688624 on 4 procs for 1 steps with 360 atoms +Loop time of 0.00692767 on 4 procs for 1 steps with 360 atoms -Pair time (%) = 0.000405192 (5.88408) +Pair time (%) = 0.000420749 (6.07346) Neigh time (%) = 0 (0) -Comm time (%) = 0.000103951 (1.50954) -Outpt time (%) = 0.00171721 (24.9368) -Other time (%) = 0.00465989 (67.6696) +Comm time (%) = 0.000110626 (1.59688) +Outpt time (%) = 0.00177026 (25.5534) +Other time (%) = 0.00462604 (66.7762) Nlocal: 90 ave 90 max 90 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -216,13 +216,13 @@ Memory usage per processor = 41.8034 Mbytes Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 3 -1414.4693 0 0.33071491 0.1469844 0 -19.38 0.3 -19.38 40.8 0 0 4 -1414.4693 0 0.33071491 0.33071491 0 -19.38 0.3 -19.38 40.8 0 0 -Loop time of 0.0068897 on 4 procs for 1 steps with 360 atoms +Loop time of 0.0068838 on 4 procs for 1 steps with 360 atoms -Pair time (%) = 0.0004372 (6.3457) +Pair time (%) = 0.000432014 (6.27581) Neigh time (%) = 0 (0) -Comm time (%) = 0.000113785 (1.65153) -Outpt time (%) = 0.00177503 (25.7635) -Other time (%) = 0.00456369 (66.2393) +Comm time (%) = 0.000115931 (1.68411) +Outpt time (%) = 0.00171983 (24.9838) +Other time (%) = 0.00461602 (67.0563) Nlocal: 90 ave 90 max 90 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -248,13 +248,13 @@ Memory usage per processor = 41.8034 Mbytes Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 4 -1414.1262 0.34311553 0.33071491 0.33071491 0 -19.5738 0.3 -19.5738 41.208 0.408 0.01 5 -1414.1262 0.34311553 0.33071491 0.33071491 0.34908704 -19.5738 0.3 -19.5738 41.208 0.408 0.01 -Loop time of 0.00696105 on 4 procs for 1 steps with 360 atoms +Loop time of 0.00684071 on 4 procs for 1 steps with 360 atoms -Pair time (%) = 0.000416279 (5.98012) +Pair time (%) = 0.000422955 (6.18291) Neigh time (%) = 0 (0) -Comm time (%) = 0.000133216 (1.91374) -Outpt time (%) = 0.0017975 (25.8222) -Other time (%) = 0.00461406 (66.2839) +Comm time (%) = 8.39233e-05 (1.22682) +Outpt time (%) = 0.00172395 (25.2013) +Other time (%) = 0.00460988 (67.389) Nlocal: 90 ave 90 max 90 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -280,13 +280,13 @@ Memory usage per processor = 41.8034 Mbytes Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 5 -1413.1082 1.3610604 0.33071491 0.33071491 0 -19.769538 0.3 -19.769538 41.62008 0.82008 0.0201 6 -1413.1082 1.3610604 0.33071491 0.33071491 1.0612595 -19.769538 0.3 -19.769538 41.62008 0.82008 0.0201 -Loop time of 0.00695205 on 4 procs for 1 steps with 360 atoms +Loop time of 0.00686866 on 4 procs for 1 steps with 360 atoms -Pair time (%) = 0.000408947 (5.8824) +Pair time (%) = 0.000416577 (6.06489) Neigh time (%) = 0 (0) -Comm time (%) = 9.81092e-05 (1.41123) -Outpt time (%) = 0.0017482 (25.1466) -Other time (%) = 0.00469679 (67.5598) +Comm time (%) = 0.000141203 (2.05576) +Outpt time (%) = 0.00175518 (25.5534) +Other time (%) = 0.0045557 (66.3259) Nlocal: 90 ave 90 max 90 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -312,13 +312,13 @@ Memory usage per processor = 41.8034 Mbytes Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 6 -1411.4328 3.0364818 0.33071491 0.33071491 0 -19.967233 0.3 -19.967233 42.036281 1.2362808 0.030301 7 -1411.4328 3.0364818 0.33071491 0.33071491 1.7947982 -19.967233 0.3 -19.967233 42.036281 1.2362808 0.030301 -Loop time of 0.006953 on 4 procs for 1 steps with 360 atoms +Loop time of 0.00686812 on 4 procs for 1 steps with 360 atoms -Pair time (%) = 0.000440717 (6.33851) +Pair time (%) = 0.000451982 (6.58087) Neigh time (%) = 0 (0) -Comm time (%) = 0.000120342 (1.73079) -Outpt time (%) = 0.00176901 (25.4423) -Other time (%) = 0.00462294 (66.4884) +Comm time (%) = 6.69956e-05 (0.975457) +Outpt time (%) = 0.00174725 (25.44) +Other time (%) = 0.0046019 (67.0037) Nlocal: 90 ave 90 max 90 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/elastic/electron_density.screen b/examples/USER/atc/elastic/electron_density.screen index 46b9e35d7b..c34db4d570 100644 --- a/examples/USER/atc/elastic/electron_density.screen +++ b/examples/USER/atc/elastic/electron_density.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal # PARAMETERS----------------------------- variable s equal 1 @@ -120,14 +120,14 @@ Setting up run ... Memory usage per processor = 0.432442 Mbytes Step CPU TotEng KinEng 0 0 0 -0 - 1 0.0018398762 0 -0 -Loop time of 0.00185424 on 4 procs for 1 steps with 0 atoms + 1 0.0053369999 0 -0 +Loop time of 0.00535321 on 4 procs for 1 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 1.90735e-06 (0.102864) -Outpt time (%) = 0.000307441 (16.5804) -Other time (%) = 0.00154489 (83.3167) +Comm time (%) = 2.563e-06 (0.0478778) +Outpt time (%) = 0.000362277 (6.76747) +Other time (%) = 0.00498837 (93.1847) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -160,14 +160,14 @@ Setting up run ... Memory usage per processor = 0.432442 Mbytes Step CPU TotEng KinEng 1 0 0 -0 - 2 0.0016520023 0 -0 -Loop time of 0.00166446 on 4 procs for 1 steps with 0 atoms + 2 0.001543045 0 -0 +Loop time of 0.0015552 on 4 procs for 1 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 9.53674e-07 (0.0572963) -Outpt time (%) = 0.00020498 (12.3151) -Other time (%) = 0.00145853 (87.6276) +Comm time (%) = 7.15256e-07 (0.0459911) +Outpt time (%) = 0.00018543 (11.9232) +Other time (%) = 0.00136906 (88.0308) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -200,14 +200,14 @@ Setting up run ... Memory usage per processor = 0.432442 Mbytes Step CPU TotEng KinEng 2 0 0 -0 - 3 0.0015928745 0 -0 -Loop time of 0.00160515 on 4 procs for 1 steps with 0 atoms + 3 0.0015628338 0 -0 +Loop time of 0.0015763 on 4 procs for 1 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 1.49012e-06 (0.0928333) -Outpt time (%) = 0.000180781 (11.2625) -Other time (%) = 0.00142288 (88.6446) +Comm time (%) = 1.78814e-06 (0.113439) +Outpt time (%) = 0.000164747 (10.4515) +Other time (%) = 0.00140977 (89.4351) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -243,14 +243,14 @@ Setting up run ... Memory usage per processor = 0.432442 Mbytes Step CPU TotEng KinEng 3 0 0 -0 - 4 0.001532793 0 -0 -Loop time of 0.00154501 on 4 procs for 1 steps with 0 atoms + 4 0.001554966 0 -0 +Loop time of 0.00156641 on 4 procs for 1 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 1.3113e-06 (0.0848733) -Outpt time (%) = 0.00018543 (12.0019) -Other time (%) = 0.00135827 (87.9133) +Comm time (%) = 1.49012e-06 (0.0951294) +Outpt time (%) = 0.000194073 (12.3896) +Other time (%) = 0.00137085 (87.5152) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/elastic/electrostatic_bending.screen b/examples/USER/atc/elastic/electrostatic_bending.screen index b1482575a6..26aa2b34a3 100644 --- a/examples/USER/atc/elastic/electrostatic_bending.screen +++ b/examples/USER/atc/elastic/electrostatic_bending.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal atom_style charge dielectric 1. @@ -310,7 +310,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] 480 -6155.851 0 6.13809e-10 -4.9012022e-10 96.935509 -0.025 0 0 0 0 -5.5839534e-08 4.5710027e-08 8.7271236e-05 0 5.5839543e-08 5.5839543e-08 490 -6155.851 0 -6.1673512e-10 5.8106663e-10 96.935508 -0.025 0 0 0 0 8.9417248e-08 -6.795396e-08 4.2860856e-05 0 -8.941724e-08 -8.941724e-08 500 -6155.851 0 -1.4672717e-11 -1.0669776e-11 96.935508 -0.025 0 0 0 0 -1.9116216e-08 1.6870874e-08 3.2008126e-05 0 1.9116217e-08 1.9116217e-08 -Loop time of 37.3717 on 4 procs for 500 steps with 846 atoms +Loop time of 30.9289 on 4 procs for 500 steps with 846 atoms Minimization stats: Stopping criterion = max force evaluations @@ -321,11 +321,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.97842e-07 Iterations, force evaluations = 500 1000 -Pair time (%) = 7.85085 (21.0075) +Pair time (%) = 7.36287 (23.8058) Neigh time (%) = 0 (0) -Comm time (%) = 0.892387 (2.38787) -Outpt time (%) = 0.571988 (1.53054) -Other time (%) = 28.0565 (75.0741) +Comm time (%) = 0.433724 (1.40232) +Outpt time (%) = 0.469743 (1.51878) +Other time (%) = 22.6626 (73.2731) Nlocal: 211.5 ave 216 max 207 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -352,7 +352,7 @@ Memory usage per processor = 55.3135 Mbytes Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] 500 -6155.851 0 -1.4672652e-11 -1.0669743e-11 96.935508 -0.025 0 0 0 0 -1.9116216e-08 1.6870874e-08 3.2008126e-05 0 1.9116216e-08 1.9116216e-08 501 -6155.851 0 -1.4672652e-11 -1.0669743e-11 96.935508 -0.025 0 0 0 0 -1.9116216e-08 1.6870874e-08 3.2008126e-05 0 1.9116216e-08 1.9116216e-08 -Loop time of 0.124965 on 4 procs for 1 steps with 846 atoms +Loop time of 0.126459 on 4 procs for 1 steps with 846 atoms Minimization stats: Stopping criterion = linesearch alpha is zero @@ -363,11 +363,11 @@ Minimization stats: Final line search alpha, max atom move = 0.5 2.48921e-07 Iterations, force evaluations = 1 2 -Pair time (%) = 0.0223168 (17.8584) +Pair time (%) = 0.0224647 (17.7644) Neigh time (%) = 0 (0) -Comm time (%) = 0.00166315 (1.33089) +Comm time (%) = 0.00162107 (1.28189) Outpt time (%) = 0 (0) -Other time (%) = 0.100985 (80.8107) +Other time (%) = 0.102374 (80.9537) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 @@ -456,7 +456,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] 680 -6155.851 0 0.0091353864 -1.2005671e-09 96.935506 -0.025 0 0 0 0.00083333333 -0.00098634606 -5.6084108e-09 -0.0001949811 -7.612822e-06 0.0018196794 0.0018196794 690 -6155.851 0 0.0092720897 -6.6192949e-11 96.935506 -0.025 0 0 0 0.00083333333 -0.0015552585 -8.6270391e-10 9.3688022e-05 -7.7267414e-06 0.0023885919 0.0023885919 699 -6155.851 0 0.0093583676 1.0464746e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017464739 2.5209399e-08 7.7398462e-05 -7.7986397e-06 0.0025798072 0.0025798072 -Loop time of 13.8392 on 4 procs for 198 steps with 846 atoms +Loop time of 12.6142 on 4 procs for 198 steps with 846 atoms Minimization stats: Stopping criterion = linesearch alpha is zero @@ -467,11 +467,11 @@ Minimization stats: Final line search alpha, max atom move = 0.0078125 9.80074e-07 Iterations, force evaluations = 198 409 -Pair time (%) = 3.0624 (22.1285) +Pair time (%) = 3.02133 (23.9519) Neigh time (%) = 0 (0) -Comm time (%) = 0.321592 (2.32378) -Outpt time (%) = 0.165954 (1.19916) -Other time (%) = 10.2892 (74.3485) +Comm time (%) = 0.217952 (1.72784) +Outpt time (%) = 0.172572 (1.36808) +Other time (%) = 9.2023 (72.9522) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 @@ -499,7 +499,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] 699 -6155.851 0 0.0093583676 1.0464746e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017464739 2.5209399e-08 7.7398462e-05 -7.7986397e-06 0.0025798072 0.0025798072 700 -6155.851 0 0.0093585294 1.0053739e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017544129 2.4247674e-08 5.1686313e-05 -7.7987745e-06 0.0025877462 0.0025877462 701 -6155.851 0 0.0093585294 1.0053739e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017544129 2.4247674e-08 5.1686313e-05 -7.7987745e-06 0.0025877462 0.0025877462 -Loop time of 0.500238 on 4 procs for 2 steps with 846 atoms +Loop time of 0.497815 on 4 procs for 2 steps with 846 atoms Minimization stats: Stopping criterion = linesearch alpha is zero @@ -510,11 +510,11 @@ Minimization stats: Final line search alpha, max atom move = 0.015625 1.26666e-06 Iterations, force evaluations = 2 14 -Pair time (%) = 0.110933 (22.1761) +Pair time (%) = 0.111058 (22.3091) Neigh time (%) = 0 (0) -Comm time (%) = 0.00833148 (1.6655) -Outpt time (%) = 0.00879508 (1.75818) -Other time (%) = 0.372179 (74.4002) +Comm time (%) = 0.00784844 (1.57658) +Outpt time (%) = 0.0085063 (1.70873) +Other time (%) = 0.370402 (74.4056) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 @@ -611,7 +611,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] 960 -6155.8511 0 0.12158268 2.8258211e-09 96.935015 -0.025 0 0 0 0.0016666667 0.0013596908 -1.5767032e-06 0.0030979015 -0.00020263779 0.00030697591 0.00030697591 970 -6155.8511 0 0.12403838 -1.3425882e-09 96.935054 -0.025 0 0 0 0.0016666667 0.0017582125 -2.2550336e-07 -0.0026021546 -0.00020673063 -9.1545869e-05 -9.1545869e-05 972 -6155.8511 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0016666667 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00020675674 -0.00010577487 -0.00010577487 -Loop time of 21.9994 on 4 procs for 271 steps with 846 atoms +Loop time of 17.0323 on 4 procs for 271 steps with 846 atoms Minimization stats: Stopping criterion = linesearch alpha is zero @@ -622,11 +622,11 @@ Minimization stats: Final line search alpha, max atom move = 0.015625 1.38092e-06 Iterations, force evaluations = 271 553 -Pair time (%) = 4.33801 (19.7188) +Pair time (%) = 4.08135 (23.9625) Neigh time (%) = 0 (0) -Comm time (%) = 0.85839 (3.90188) -Outpt time (%) = 0.296559 (1.34803) -Other time (%) = 16.5064 (75.0313) +Comm time (%) = 0.286546 (1.68237) +Outpt time (%) = 0.265996 (1.56172) +Other time (%) = 12.3984 (72.7934) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 @@ -653,7 +653,7 @@ Memory usage per processor = 55.3135 Mbytes Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] 972 -6155.8511 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0016666667 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00020675674 -0.00010577487 -0.00010577487 973 -6155.8511 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0016666667 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00020675674 -0.00010577487 -0.00010577487 -Loop time of 0.281839 on 4 procs for 1 steps with 846 atoms +Loop time of 0.277973 on 4 procs for 1 steps with 846 atoms Minimization stats: Stopping criterion = linesearch alpha is zero @@ -664,11 +664,11 @@ Minimization stats: Final line search alpha, max atom move = 0.015625 1.38092e-06 Iterations, force evaluations = 1 7 -Pair time (%) = 0.059489 (21.1074) +Pair time (%) = 0.0595517 (21.4235) Neigh time (%) = 0 (0) -Comm time (%) = 0.00420737 (1.49283) +Comm time (%) = 0.00425941 (1.53231) Outpt time (%) = 0 (0) -Other time (%) = 0.218143 (77.3997) +Other time (%) = 0.214162 (77.0441) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 @@ -738,7 +738,7 @@ Memory usage per processor = 55.3135 Mbytes Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] 973 -6155.8512 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0025 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00031013512 0.00072755846 0.00072755846 977 -6155.8512 0 0.12406088 -1.0970139e-09 96.935055 -0.025 0 0 0 0.0025 0.0017262049 -1.3531203e-07 -0.0026622077 -0.0003101522 0.00077379508 0.00077379508 -Loop time of 0.650799 on 4 procs for 4 steps with 846 atoms +Loop time of 0.638204 on 4 procs for 4 steps with 846 atoms Minimization stats: Stopping criterion = linesearch alpha is zero @@ -749,11 +749,11 @@ Minimization stats: Final line search alpha, max atom move = 0.015625 1.01449e-06 Iterations, force evaluations = 4 19 -Pair time (%) = 0.147043 (22.5943) +Pair time (%) = 0.147569 (23.1225) Neigh time (%) = 0 (0) -Comm time (%) = 0.0102098 (1.56881) +Comm time (%) = 0.0103859 (1.62737) Outpt time (%) = 0 (0) -Other time (%) = 0.493546 (75.8369) +Other time (%) = 0.480249 (75.2501) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 @@ -780,7 +780,7 @@ Memory usage per processor = 55.3135 Mbytes Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] 977 -6155.8512 0 0.12406088 -1.0970139e-09 96.935055 -0.025 0 0 0 0.0025 0.0017262049 -1.3531203e-07 -0.0026622077 -0.0003101522 0.00077379508 0.00077379508 978 -6155.8512 0 0.12406088 -1.0970139e-09 96.935055 -0.025 0 0 0 0.0025 0.0017262049 -1.3531203e-07 -0.0026622077 -0.0003101522 0.00077379508 0.00077379508 -Loop time of 0.27975 on 4 procs for 1 steps with 846 atoms +Loop time of 0.28216 on 4 procs for 1 steps with 846 atoms Minimization stats: Stopping criterion = linesearch alpha is zero @@ -791,11 +791,11 @@ Minimization stats: Final line search alpha, max atom move = 0.015625 1.01449e-06 Iterations, force evaluations = 1 7 -Pair time (%) = 0.059441 (21.2479) +Pair time (%) = 0.0597659 (21.1816) Neigh time (%) = 0 (0) -Comm time (%) = 0.0041911 (1.49816) +Comm time (%) = 0.00443769 (1.57275) Outpt time (%) = 0 (0) -Other time (%) = 0.216118 (77.254) +Other time (%) = 0.217956 (77.2457) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 diff --git a/examples/USER/atc/elastic/electrostatic_bending_dos.screen b/examples/USER/atc/elastic/electrostatic_bending_dos.screen index 93b6f6136e..b0ed2cf6ae 100644 --- a/examples/USER/atc/elastic/electrostatic_bending_dos.screen +++ b/examples/USER/atc/elastic/electrostatic_bending_dos.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal atom_style charge dielectric 1. @@ -94,13 +94,13 @@ Setting up run ... Memory usage per processor = 2.45103 Mbytes Step Q TotEng CM[1] CM[3] 0 0 -6155.851 -3752.4867 -51103.063 -Loop time of 6.55651e-06 on 4 procs for 0 steps with 846 atoms +Loop time of 7.03335e-06 on 4 procs for 0 steps with 846 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) Comm time (%) = 0 (0) Outpt time (%) = 0 (0) -Other time (%) = 6.55651e-06 (100) +Other time (%) = 7.03335e-06 (100) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 @@ -317,7 +317,7 @@ Step Q PotEng dx dz FIX[1] FIX[3] 480 0 -6155.851 1.0913936e-11 -0.0011954718 1.7273457e-11 8.5179641e-12 490 0 -6155.851 1.0913936e-11 -0.0011954718 1.7452029e-11 8.4042773e-12 500 0 -6155.851 1.0913936e-11 -0.0011954718 1.7463576e-11 8.1070706e-12 -Loop time of 48.3531 on 4 procs for 500 steps with 846 atoms +Loop time of 42.621 on 4 procs for 500 steps with 846 atoms Minimization stats: Stopping criterion = max force evaluations @@ -328,11 +328,11 @@ Minimization stats: Final line search alpha, max atom move = 1 6.70891e-13 Iterations, force evaluations = 500 1000 -Pair time (%) = 7.63451 (15.7891) +Pair time (%) = 7.36905 (17.2897) Neigh time (%) = 0 (0) -Comm time (%) = 0.907554 (1.87693) -Outpt time (%) = 0.0657096 (0.135895) -Other time (%) = 39.7453 (82.1981) +Comm time (%) = 0.579092 (1.3587) +Outpt time (%) = 0.00601137 (0.0141042) +Other time (%) = 34.6668 (81.3375) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 @@ -445,7 +445,7 @@ Step Q PotEng dx dz FIX[1] FIX[3] 980 0 -6155.851 0.0003179655 -0.0011954718 1.7269717e-11 8.5640384e-12 990 0 -6155.851 0.0003179655 -0.0011954718 1.7215684e-11 8.985479e-12 1000 0 -6155.851 0.0003179655 -0.0011954718 1.7359402e-11 9.1016084e-12 -Loop time of 49.0424 on 4 procs for 500 steps with 846 atoms +Loop time of 42.3431 on 4 procs for 500 steps with 846 atoms Minimization stats: Stopping criterion = max force evaluations @@ -456,11 +456,11 @@ Minimization stats: Final line search alpha, max atom move = 1 6.69757e-13 Iterations, force evaluations = 500 1000 -Pair time (%) = 7.61772 (15.5329) +Pair time (%) = 7.36889 (17.4028) Neigh time (%) = 0 (0) -Comm time (%) = 0.930278 (1.89688) -Outpt time (%) = 0.0704198 (0.14359) -Other time (%) = 40.424 (82.4266) +Comm time (%) = 0.586025 (1.38399) +Outpt time (%) = 0.00627393 (0.0148169) +Other time (%) = 34.3819 (81.1984) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 @@ -573,7 +573,7 @@ Step Q PotEng dx dz FIX[1] FIX[3] 1480 0 -6155.851 0.00031796548 -0.0011954718 1.7054681e-11 9.3104413e-12 1490 0 -6155.851 0.00031796548 -0.0011954718 1.722188e-11 9.3294261e-12 1500 0 -6155.851 0.00031796548 -0.0011954718 1.7142694e-11 9.3715036e-12 -Loop time of 43.6544 on 4 procs for 500 steps with 846 atoms +Loop time of 42.3047 on 4 procs for 500 steps with 846 atoms Minimization stats: Stopping criterion = max force evaluations @@ -584,11 +584,11 @@ Minimization stats: Final line search alpha, max atom move = 1 8.93204e-13 Iterations, force evaluations = 500 1000 -Pair time (%) = 7.39569 (16.9415) +Pair time (%) = 7.34088 (17.3524) Neigh time (%) = 0 (0) -Comm time (%) = 0.618857 (1.41763) -Outpt time (%) = 0.00555438 (0.0127235) -Other time (%) = 35.6343 (81.6282) +Comm time (%) = 0.570727 (1.34908) +Outpt time (%) = 0.00494117 (0.0116799) +Other time (%) = 34.3882 (81.2869) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 diff --git a/examples/USER/atc/elastic/no_atoms.screen b/examples/USER/atc/elastic/no_atoms.screen index 1dc537ed34..e0cca69557 100644 --- a/examples/USER/atc/elastic/no_atoms.screen +++ b/examples/USER/atc/elastic/no_atoms.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Lattice spacing in x,y,z = 5.25623 5.25623 5.25623 Created orthogonal box = (0 0 0) to (525.623 52.5623 52.5623) 4 by 1 by 1 MPI processor grid @@ -23,43 +23,43 @@ Setting up run ... Memory usage per processor = 0.432442 Mbytes Step CPU 0 0 - 100 0.19645405 - 200 0.39484906 - 300 0.59176207 - 400 0.787503 - 500 0.98163009 - 600 1.176152 - 700 1.4161861 - 800 1.610997 - 900 1.8057129 - 1000 2.001718 - 1100 2.1960821 - 1200 2.3909271 - 1300 2.5856609 - 1400 2.780293 - 1500 2.9755909 - 1600 3.170563 - 1700 3.3655031 - 1800 3.5606539 - 1900 3.755641 - 2000 3.9511261 - 2100 4.1457291 - 2200 4.3409619 - 2300 4.536516 - 2400 4.7311721 - 2500 4.92663 - 2600 5.121948 - 2700 5.31689 - 2800 5.5125811 - 2900 5.7077329 - 3000 5.903801 -Loop time of 5.90381 on 4 procs for 3000 steps with 0 atoms + 100 0.19895816 + 200 0.39690518 + 300 0.59966016 + 400 0.79719806 + 500 0.99500918 + 600 1.1951361 + 700 1.392441 + 800 1.5892971 + 900 1.7858911 + 1000 1.983098 + 1100 2.1807022 + 1200 2.3763082 + 1300 2.5719662 + 1400 2.767863 + 1500 2.9645941 + 1600 3.1623161 + 1700 3.35957 + 1800 3.5561981 + 1900 3.7524052 + 2000 3.949162 + 2100 4.149606 + 2200 4.3495071 + 2300 4.5463362 + 2400 4.7423701 + 2500 4.9394121 + 2600 5.1374671 + 2700 5.3339801 + 2800 5.5302792 + 2900 5.7268682 + 3000 5.92349 +Loop time of 5.9235 on 4 procs for 3000 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.00260216 (0.0440759) -Outpt time (%) = 0.00386298 (0.0654319) -Other time (%) = 5.89735 (99.8905) +Comm time (%) = 0.00201827 (0.0340723) +Outpt time (%) = 0.00374776 (0.0632693) +Other time (%) = 5.91774 (99.9027) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/elastic/no_atoms_cb.screen b/examples/USER/atc/elastic/no_atoms_cb.screen index 8fe2bd2f17..18b302342c 100644 --- a/examples/USER/atc/elastic/no_atoms_cb.screen +++ b/examples/USER/atc/elastic/no_atoms_cb.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Lattice spacing in x,y,z = 5.25623 5.25623 5.25623 Created orthogonal box = (0 0 0) to (525.623 52.5623 52.5623) 4 by 1 by 1 MPI processor grid @@ -7,10 +7,10 @@ ATC: constructing elastic coupling with parameter file Ar_CauchyBorn.mat ATC: peratom PE compute created with ID: 3 ATC: computed mass density : 1.10041 ATC: 1 materials defined from Ar_CauchyBorn.mat -using face quad! -using face quad! -using face quad! ATC: created uniform mesh with 104 nodes, 26 unique nodes, and 25 elements +using face quad! +using face quad! +using face quad! using face quad! ATC: created nodeset lbc with 1 nodes ATC: created nodeset rbc1 with 1 nodes @@ -26,43 +26,43 @@ Setting up run ... Memory usage per processor = 0.432442 Mbytes Step CPU 0 0 - 100 2.0457919 - 200 4.101423 - 300 6.1499789 - 400 9.2957749 - 500 11.688035 - 600 13.731427 - 700 15.77228 - 800 17.811932 - 900 19.852762 - 1000 21.882801 - 1100 23.93514 - 1200 25.988387 - 1300 28.728787 - 1400 31.048599 - 1500 33.080274 - 1600 35.128266 - 1700 37.17908 - 1800 39.261248 - 1900 41.303723 - 2000 43.349305 - 2100 45.395747 - 2200 48.240129 - 2300 50.583308 - 2400 52.62927 - 2500 54.690471 - 2600 56.746712 - 2700 58.793826 - 2800 60.844968 - 2900 62.903978 - 3000 64.959421 -Loop time of 64.9594 on 4 procs for 3000 steps with 0 atoms + 100 2.0067501 + 200 3.9965861 + 300 5.9888282 + 400 7.979907 + 500 9.9707491 + 600 11.952669 + 700 13.921988 + 800 15.890729 + 900 17.859878 + 1000 19.827658 + 1100 21.814768 + 1200 23.800323 + 1300 25.785766 + 1400 27.780792 + 1500 29.757617 + 1600 31.742577 + 1700 33.746762 + 1800 35.766401 + 1900 37.792654 + 2000 39.778364 + 2100 41.769058 + 2200 43.759859 + 2300 45.776736 + 2400 47.769819 + 2500 49.758497 + 2600 51.786159 + 2700 53.77944 + 2800 55.78713 + 2900 57.794446 + 3000 59.785872 +Loop time of 59.7859 on 4 procs for 3000 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.00323021 (0.00497266) -Outpt time (%) = 0.00466377 (0.0071795) -Other time (%) = 64.9516 (99.9878) +Comm time (%) = 0.00288022 (0.00481755) +Outpt time (%) = 0.00447696 (0.00748833) +Other time (%) = 59.7785 (99.9877) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/elastic/no_atoms_cb_linear.screen b/examples/USER/atc/elastic/no_atoms_cb_linear.screen index 0a1aebbef5..579e9e6f04 100644 --- a/examples/USER/atc/elastic/no_atoms_cb_linear.screen +++ b/examples/USER/atc/elastic/no_atoms_cb_linear.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Lattice spacing in x,y,z = 5.25623 5.25623 5.25623 Created orthogonal box = (0 0 0) to (525.623 52.5623 52.5623) 4 by 1 by 1 MPI processor grid @@ -27,43 +27,43 @@ Setting up run ... Memory usage per processor = 0.432442 Mbytes Step CPU 0 0 - 100 0.20106602 - 200 0.40068507 - 300 0.59872007 - 400 0.79667306 - 500 0.99562407 - 600 1.193089 - 700 1.389493 - 800 1.5864611 - 900 1.783612 - 1000 1.9815171 - 1100 2.1785951 - 1200 2.37567 - 1300 2.5729551 - 1400 2.7710152 - 1500 2.968924 - 1600 3.166069 - 1700 4.285918 - 1800 4.673475 - 1900 4.979485 - 2000 5.177233 - 2100 5.3745661 - 2200 5.5714531 - 2300 5.7682381 - 2400 5.9649231 - 2500 6.162405 - 2600 6.3594601 - 2700 6.5558732 - 2800 7.163631 - 2900 7.4557981 - 3000 7.65272 -Loop time of 7.65274 on 4 procs for 3000 steps with 0 atoms + 100 0.19894195 + 200 0.54752588 + 300 0.75445199 + 400 0.94880295 + 500 1.1433959 + 600 1.338244 + 700 1.5324099 + 800 1.726114 + 900 1.919677 + 1000 2.1139181 + 1100 2.3072131 + 1200 2.500865 + 1300 2.6950519 + 1400 2.889164 + 1500 3.083117 + 1600 3.27705 + 1700 3.4697859 + 1800 3.662446 + 1900 3.8553479 + 2000 4.0488789 + 2100 4.24175 + 2200 4.4346449 + 2300 4.6276269 + 2400 4.820528 + 2500 5.0138869 + 2600 5.206893 + 2700 5.400527 + 2800 5.5940149 + 2900 5.7866969 + 3000 5.980119 +Loop time of 5.98014 on 4 procs for 3000 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.00234759 (0.0306765) -Outpt time (%) = 0.0164478 (0.214927) -Other time (%) = 7.63394 (99.7544) +Comm time (%) = 0.00203913 (0.0340984) +Outpt time (%) = 0.00380564 (0.0636379) +Other time (%) = 5.9743 (99.9023) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/fluids/bar1d_fluids.screen b/examples/USER/atc/fluids/bar1d_fluids.screen index b1cdf139f0..b3780a9331 100644 --- a/examples/USER/atc/fluids/bar1d_fluids.screen +++ b/examples/USER/atc/fluids/bar1d_fluids.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Reading data file ... orthogonal box = (-37.835 -16.215 -16.215) to (37.835 16.215 16.215) 4 by 1 by 1 MPI processor grid @@ -19,23 +19,23 @@ Setting up run ... Memory usage per processor = 18.9868 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -994.32071 -1292.1036 1073.0916 99.9 100 - 200 0.86 -1039.0541 -1337.1351 1073.0916 100 100 - 400 1.9 -1063.5946 -1361.6756 1073.0916 100 100 - 600 2.8 -1074.9626 -1373.0436 1073.0916 100 100 - 800 3.6 -1081.7626 -1379.8436 1073.0916 100 100 - 1000 4.3 -1078.0299 -1376.1109 1073.0916 100 100 - 1200 5.1 -1084.8934 -1382.9744 1073.0916 100 100 - 1400 5.8 -1082.8007 -1380.8817 1073.0916 100 100 - 1600 6.5 -1091.2229 -1389.3039 1073.0916 100 100 - 1800 7.3 -1089.9946 -1388.0756 1073.0916 100 100 - 2000 9.2 -1090.382 -1388.463 1073.0916 100 100 -Loop time of 9.23867 on 4 procs for 2000 steps with 1288 atoms + 200 0.79 -1039.0541 -1337.1351 1073.0916 100 100 + 400 1.6 -1063.5946 -1361.6756 1073.0916 100 100 + 600 2.4 -1074.9626 -1373.0436 1073.0916 100 100 + 800 3.1 -1081.7626 -1379.8436 1073.0916 100 100 + 1000 3.9 -1078.0299 -1376.1109 1073.0916 100 100 + 1200 4.7 -1084.8934 -1382.9744 1073.0916 100 100 + 1400 5.5 -1082.8007 -1380.8817 1073.0916 100 100 + 1600 6.3 -1091.2229 -1389.3039 1073.0916 100 100 + 1800 7 -1089.9946 -1388.0756 1073.0916 100 100 + 2000 7.8 -1090.382 -1388.463 1073.0916 100 100 +Loop time of 7.8121 on 4 procs for 2000 steps with 1288 atoms -Pair time (%) = 4.21545 (45.6283) -Neigh time (%) = 1.89472 (20.5086) -Comm time (%) = 1.49009 (16.1288) -Outpt time (%) = 0.00285673 (0.0309215) -Other time (%) = 1.63556 (17.7034) +Pair time (%) = 4.29234 (54.9447) +Neigh time (%) = 1.82193 (23.3219) +Comm time (%) = 0.717004 (9.17812) +Outpt time (%) = 0.00291193 (0.0372746) +Other time (%) = 0.977916 (12.518) Nlocal: 322 ave 348 max 291 min Histogram: 1 0 1 0 0 0 0 0 0 2 @@ -57,33 +57,33 @@ Setting up run ... Memory usage per processor = 25.6115 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -1090.382 -1388.463 1073.0916 100 100 - 100 0.42 -1087.5927 -1390.2846 1075.454 101.54684 100.25977 - 200 0.85 -1081.8609 -1380.2432 1075.0766 100.10105 100.30105 + 100 0.43 -1087.5927 -1390.2846 1075.454 101.54684 100.25977 + 200 0.87 -1081.8609 -1380.2432 1075.0766 100.10105 100.30105 300 1.3 -1076.5286 -1384.5736 1077.5462 103.3427 100.56974 400 1.8 -1078.3503 -1388.7033 1083.8991 104.11699 101.14862 - 500 2.5 -1074.2004 -1390.3057 1091.383 106.04678 101.81783 - 600 2.9 -1072.5105 -1390.2059 1098.5161 106.58021 102.45902 - 700 3.3 -1065.5654 -1373.1988 1105.2316 103.20464 103.06686 - 800 3.8 -1062.4651 -1386.6034 1110.624 108.74168 103.56901 - 900 4.2 -1054.767 -1378.04 1119.5121 108.45141 104.35038 - 1000 4.6 -1048.6471 -1376.1878 1129.6369 109.88311 105.23054 - 1100 5.1 -1049.0911 -1378.9232 1137.6524 110.65183 105.94222 - 1200 5.5 -1048.3472 -1381.7201 1147.7652 111.83972 106.82141 - 1300 5.9 -1051.0343 -1380.5791 1156.3021 110.55547 107.57474 - 1400 6.4 -1047.5028 -1377.2009 1162.231 110.60686 108.11974 - 1500 6.8 -1049.3227 -1379.9459 1168.2617 110.91724 108.67288 - 1600 7.3 -1044.2411 -1376.4008 1172.3108 111.43272 109.06773 - 1700 7.7 -1041.3107 -1376.9092 1178.0968 112.58635 109.60132 - 1800 8.1 -1041.7106 -1387.1043 1185.6231 115.87242 110.27393 - 1900 8.6 -1032.7907 -1374.3649 1193.8935 114.59107 111.00596 - 2000 9 -1026.8551 -1378.0117 1201.8627 117.80577 111.71394 -Loop time of 9.02213 on 4 procs for 2000 steps with 1288 atoms + 500 2.2 -1074.2004 -1390.3057 1091.383 106.04678 101.81783 + 600 2.6 -1072.5105 -1390.2059 1098.5161 106.58021 102.45902 + 700 3.1 -1065.5654 -1373.1988 1105.2316 103.20464 103.06686 + 800 3.5 -1062.4651 -1386.6034 1110.624 108.74168 103.56901 + 900 4 -1054.767 -1378.04 1119.5121 108.45141 104.35038 + 1000 4.4 -1048.6471 -1376.1878 1129.6369 109.88311 105.23054 + 1100 4.8 -1049.0911 -1378.9232 1137.6524 110.65183 105.94222 + 1200 5.3 -1048.3472 -1381.7201 1147.7652 111.83972 106.82141 + 1300 5.7 -1051.0343 -1380.5791 1156.3021 110.55547 107.57474 + 1400 6.2 -1047.5028 -1377.2009 1162.231 110.60686 108.11974 + 1500 6.6 -1049.3227 -1379.9459 1168.2617 110.91724 108.67288 + 1600 7.1 -1044.2411 -1376.4008 1172.3108 111.43272 109.06773 + 1700 7.5 -1041.3107 -1376.9092 1178.0968 112.58635 109.60132 + 1800 8 -1041.7106 -1387.1043 1185.6231 115.87242 110.27393 + 1900 8.4 -1032.7907 -1374.3649 1193.8935 114.59107 111.00596 + 2000 8.9 -1026.8551 -1378.0117 1201.8627 117.80577 111.71394 +Loop time of 8.85518 on 4 procs for 2000 steps with 1288 atoms -Pair time (%) = 4.26611 (47.2849) -Neigh time (%) = 1.90024 (21.062) -Comm time (%) = 0.661011 (7.32655) -Outpt time (%) = 0.0110732 (0.122733) -Other time (%) = 2.1837 (24.2038) +Pair time (%) = 4.25851 (48.0906) +Neigh time (%) = 1.84167 (20.7977) +Comm time (%) = 0.61528 (6.94825) +Outpt time (%) = 0.0105819 (0.119499) +Other time (%) = 2.12913 (24.0439) Nlocal: 322 ave 342 max 299 min Histogram: 1 0 1 0 0 0 0 0 0 2 @@ -166,98 +166,98 @@ Step CPU TotEng PotEng AtC[1] Temp AtC[2] ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083 -terminate called after throwing an instance of 'terminate called after throwing an instance of 'ATC::ATC_Error' terminate called after throwing an instance of 'ATC::ATC_Error' +[pharsalus:02292] *** Process received signal *** +[pharsalus:02292] Signal: Aborted (6) +[pharsalus:02292] Signal code: (-6) terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:34283] *** Process received signal *** -[pharsalus:34283] Signal: Aborted (6) -[pharsalus:34283] Signal code: (-6) -[pharsalus:34281] *** Process received signal *** -[pharsalus:34282] *** Process received signal *** -[pharsalus:34282] Signal: Aborted (6) -[pharsalus:34282] Signal code: (-6) +[pharsalus:02293] *** Process received signal *** +[pharsalus:02293] Signal: Aborted (6) +[pharsalus:02293] Signal code: (-6) +terminate called after throwing an instance of 'ATC::ATC_Error' +[pharsalus:02294] *** Process received signal *** +[pharsalus:02294] Signal: Aborted (6) +[pharsalus:02294] Signal code: (-6) +terminate called after throwing an instance of 'ATC::ATC_Error' +[pharsalus:02295] *** Process received signal *** +[pharsalus:02295] Signal: Aborted (6) +[pharsalus:02295] Signal code: (-6) ATC: P2, ERROR: CG solve did not converge, iterations: 4 residual: -nan ATC: P3, ERROR: CG solve did not converge, iterations: 4 residual: -nan ATC: P1, ERROR: CG solve did not converge, iterations: 4 residual: -nan ATC: P0, ERROR: CG solve did not converge, iterations: 4 residual: -nan -[pharsalus:34281] Signal: Aborted (6) -[pharsalus:34281] Signal code: (-6) -ATC::ATC_Error' -[pharsalus:34280] *** Process received signal *** -[pharsalus:34280] Signal: Aborted (6) -[pharsalus:34280] Signal code: (-6) -[pharsalus:34283] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:34282] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:34282] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:34282] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:34282] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:34282] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:34282] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:34282] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:34282] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x6945c0] -[pharsalus:34282] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ccc59] -[pharsalus:34282] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa67a2e] -[pharsalus:34282] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa36906] -[pharsalus:34282] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a06c3] -[pharsalus:34282] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79e187] -[pharsalus:34282] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] -[pharsalus:34282] [14] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] -[pharsalus:34282] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:34282] [16] ../../../lmp_openmpi() [0x53a009] -[pharsalus:34282] *** End of error message *** -[pharsalus:34283] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:34283] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:34283] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:34283] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:34283] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:34283] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:34283] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x6945c0] -[pharsalus:34283] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ccc59] -[pharsalus:34283] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa67a2e] -[pharsalus:34283] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa36906] -[pharsalus:34283] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a06c3] -[pharsalus:34283] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79e187] -[pharsalus:34283] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] -[pharsalus:34283] [14] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] -[pharsalus:34283] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:34283] [16] ../../../lmp_openmpi() [0x53a009] -[pharsalus:34283] *** End of error message *** -[pharsalus:34281] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:34281] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:34281] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:34281] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:34281] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:34281] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:34281] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:34281] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x6945c0] -[pharsalus:34281] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ccc59] -[pharsalus:34281] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa67a2e] -[pharsalus:34281] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa36906] -[pharsalus:34281] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a06c3] -[pharsalus:34281] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79e187] -[pharsalus:34281] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] -[pharsalus:34281] [14] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] -[pharsalus:34281] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:34281] [16] ../../../lmp_openmpi() [0x53a009] -[pharsalus:34281] *** End of error message *** -[pharsalus:34280] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:34280] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:34280] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:34280] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:34280] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:34280] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:34280] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:34280] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x6945c0] -[pharsalus:34280] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ccc59] -[pharsalus:34280] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa67a2e] -[pharsalus:34280] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa36906] -[pharsalus:34280] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a06c3] -[pharsalus:34280] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79e187] -[pharsalus:34280] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] -[pharsalus:34280] [14] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] -[pharsalus:34280] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:34280] [16] ../../../lmp_openmpi() [0x53a009] -[pharsalus:34280] *** End of error message *** +[pharsalus:02295] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:02295] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:02295] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:02295] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:02295] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:02295] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:02295] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:02295] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x696b60] +[pharsalus:02295] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ce489] +[pharsalus:02295] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa756de] +[pharsalus:02295] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa445b6] +[pharsalus:02295] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a1ec3] +[pharsalus:02295] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79f987] +[pharsalus:02295] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] +[pharsalus:02295] [14] ../../../lmp_openmpi(main+0x49) [0x7af929] +[pharsalus:02295] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:02295] [16] ../../../lmp_openmpi() [0x53b429] +[pharsalus:02295] *** End of error message *** +[pharsalus:02292] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:02292] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:02292] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:02292] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:02292] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:02292] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:02292] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:02292] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x696b60] +[pharsalus:02292] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ce489] +[pharsalus:02292] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa756de] +[pharsalus:02292] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa445b6] +[pharsalus:02292] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a1ec3] +[pharsalus:02292] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79f987] +[pharsalus:02292] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] +[pharsalus:02292] [14] ../../../lmp_openmpi(main+0x49) [0x7af929] +[pharsalus:02292] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:02292] [16] ../../../lmp_openmpi() [0x53b429] +[pharsalus:02292] *** End of error message *** +[pharsalus:02293] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:02293] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:02293] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:02293] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:02293] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:02293] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:02293] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:02293] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x696b60] +[pharsalus:02293] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ce489] +[pharsalus:02293] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa756de] +[pharsalus:02293] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa445b6] +[pharsalus:02293] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a1ec3] +[pharsalus:02293] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79f987] +[pharsalus:02293] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] +[pharsalus:02293] [14] ../../../lmp_openmpi(main+0x49) [0x7af929] +[pharsalus:02293] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:02293] [16] ../../../lmp_openmpi() [0x53b429] +[pharsalus:02293] *** End of error message *** +[pharsalus:02294] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:02294] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:02294] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:02294] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:02294] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:02294] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:02294] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:02294] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x696b60] +[pharsalus:02294] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ce489] +[pharsalus:02294] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa756de] +[pharsalus:02294] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa445b6] +[pharsalus:02294] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a1ec3] +[pharsalus:02294] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79f987] +[pharsalus:02294] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] +[pharsalus:02294] [14] ../../../lmp_openmpi(main+0x49) [0x7af929] +[pharsalus:02294] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:02294] [16] ../../../lmp_openmpi() [0x53b429] +[pharsalus:02294] *** End of error message *** -------------------------------------------------------------------------- -mpirun noticed that process rank 1 with PID 34281 on node pharsalus exited on signal 6 (Aborted). +mpirun noticed that process rank 2 with PID 2294 on node pharsalus exited on signal 6 (Aborted). -------------------------------------------------------------------------- diff --git a/examples/USER/atc/fluids/concentration.screen b/examples/USER/atc/fluids/concentration.screen index 53d7e11cc1..c2b8826073 100644 --- a/examples/USER/atc/fluids/concentration.screen +++ b/examples/USER/atc/fluids/concentration.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style full # charge ### NOTE p p p is required for both lammps & atc since periodic images are employed in ExtrinsicModelElectrostatic::correct_electrostatic_forces diff --git a/examples/USER/atc/fluids/conducting_interface.screen b/examples/USER/atc/fluids/conducting_interface.screen index 27b9511915..faede194a1 100644 --- a/examples/USER/atc/fluids/conducting_interface.screen +++ b/examples/USER/atc/fluids/conducting_interface.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style full ########### BEGIN PARAMETERS #################################### diff --git a/examples/USER/atc/fluids/dielectric_interface.screen b/examples/USER/atc/fluids/dielectric_interface.screen index b4d3d68df6..7a3829c627 100644 --- a/examples/USER/atc/fluids/dielectric_interface.screen +++ b/examples/USER/atc/fluids/dielectric_interface.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style full ########### BEGIN PARAMETERS #################################### diff --git a/examples/USER/atc/fluids/double_layer.screen b/examples/USER/atc/fluids/double_layer.screen index 319e6e8f6c..0ac99a8daf 100644 --- a/examples/USER/atc/fluids/double_layer.screen +++ b/examples/USER/atc/fluids/double_layer.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal atom_style full @@ -178,14 +178,14 @@ Step E_pair E_mol TotEng Press fluidT 800 -9250.72 0 -9226.768 -55686.507 294.64934 900 -9251.0634 0 -9227.1621 -55774.601 292.41664 1000 -9250.8046 0 -9227.0389 -55778.639 286.45437 -Loop time of 33.5833 on 4 procs for 1000 steps with 1982 atoms +Loop time of 29.457 on 4 procs for 1000 steps with 1982 atoms -Pair time (%) = 6.80929 (20.2758) -Bond time (%) = 0.000513554 (0.00152919) -Neigh time (%) = 0.0404075 (0.12032) -Comm time (%) = 0.282087 (0.839961) -Outpt time (%) = 0.0870072 (0.259079) -Other time (%) = 26.364 (78.5033) +Pair time (%) = 6.51268 (22.1092) +Bond time (%) = 0.000497997 (0.00169059) +Neigh time (%) = 0.0405927 (0.137803) +Comm time (%) = 0.125795 (0.427047) +Outpt time (%) = 0.0581216 (0.19731) +Other time (%) = 22.7193 (77.127) Nlocal: 495.5 ave 976 max 63 min Histogram: 2 0 0 0 0 0 0 0 1 1 diff --git a/examples/USER/atc/fluids/liquid_electrostatic.screen b/examples/USER/atc/fluids/liquid_electrostatic.screen index c59566ef4d..0189781125 100644 --- a/examples/USER/atc/fluids/liquid_electrostatic.screen +++ b/examples/USER/atc/fluids/liquid_electrostatic.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style full ########### BEGIN PARAMETERS #################################### @@ -110,22 +110,22 @@ Setting up run ... Memory usage per processor = 63.7188 Mbytes Step CPU TotEng KinEng 0 0 35.202587 65.819079 - 100 0.12199497 35.132776 72.573174 - 200 0.24206901 37.926061 85.105883 - 300 0.36120915 43.306749 97.61592 - 400 0.4793551 50.460579 107.44276 - 500 0.59811211 58.987352 111.76417 - 600 0.71824908 68.996097 125.58655 - 700 0.88337517 79.481129 137.54934 - 800 1.2641912 89.704034 154.18784 -Loop time of 1.26422 on 4 procs for 800 steps with 192 atoms + 100 0.13389993 35.132776 72.573174 + 200 0.25630498 37.926061 85.105883 + 300 0.37974381 43.306749 97.61592 + 400 0.50396085 50.460579 107.44276 + 500 0.62712884 58.987352 111.76417 + 600 0.75213289 68.996097 125.58655 + 700 0.87788391 79.481129 137.54934 + 800 1.009974 89.704034 154.18784 +Loop time of 1.01001 on 4 procs for 800 steps with 192 atoms -Pair time (%) = 0.0751083 (5.94106) -Bond time (%) = 0.000122607 (0.00969818) -Neigh time (%) = 0.0713789 (5.64606) -Comm time (%) = 0.0601243 (4.75583) -Outpt time (%) = 0.00367808 (0.290936) -Other time (%) = 1.05381 (83.3564) +Pair time (%) = 0.0733553 (7.26285) +Bond time (%) = 0.000121653 (0.0120448) +Neigh time (%) = 0.0668846 (6.62219) +Comm time (%) = 0.0512613 (5.07534) +Outpt time (%) = 0.00374603 (0.370892) +Other time (%) = 0.814638 (80.6567) Nlocal: 48 ave 73 max 35 min Histogram: 1 1 1 0 0 0 0 0 0 1 diff --git a/examples/USER/atc/fluids/opp_force.screen b/examples/USER/atc/fluids/opp_force.screen index a22ecdf4e9..d6167bdd6d 100644 --- a/examples/USER/atc/fluids/opp_force.screen +++ b/examples/USER/atc/fluids/opp_force.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal variable E equal 20.0 variable nx equal 16 @@ -121,14 +121,14 @@ Step TotEng Temp Press PotEng Fn Fp 800 17805.47 15491.378 14643513 16654.08 2644.7457 -2644.7457 900 20614.308 23711.81 16239209 18851.938 218.5282 -218.5282 1000 22067.741 26242.181 17175599 20117.302 -752.00587 752.00587 -Loop time of 4.96026 on 4 procs for 1000 steps with 576 atoms +Loop time of 3.62172 on 4 procs for 1000 steps with 576 atoms -Pair time (%) = 1.38793 (27.9809) -Bond time (%) = 0.000217199 (0.00437879) -Neigh time (%) = 0.033968 (0.684803) -Comm time (%) = 0.29168 (5.88034) -Outpt time (%) = 0.00964534 (0.194453) -Other time (%) = 3.23682 (65.2551) +Pair time (%) = 1.48902 (41.1135) +Bond time (%) = 0.000212669 (0.00587205) +Neigh time (%) = 0.0337982 (0.933206) +Comm time (%) = 0.176507 (4.87357) +Outpt time (%) = 0.0090723 (0.250497) +Other time (%) = 1.91312 (52.8234) Nlocal: 144 ave 144 max 144 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/fluids/poisson.screen b/examples/USER/atc/fluids/poisson.screen index 542c4edd8d..df99061104 100644 --- a/examples/USER/atc/fluids/poisson.screen +++ b/examples/USER/atc/fluids/poisson.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal variable E equal 20.0 variable nx equal 32 @@ -78,14 +78,14 @@ Memory usage per processor = 48.9866 Mbytes Step TotEng Temp Press PotEng Fx Fy 0 13388.811 0 12185513 13388.811 -11520 -5.4091662e-13 1 13388.811 0 12185513 13388.811 -11520 -5.4091662e-13 -Loop time of 0.00829577 on 4 procs for 1 steps with 576 atoms +Loop time of 0.00854391 on 4 procs for 1 steps with 576 atoms -Pair time (%) = 0.00294286 (35.4742) -Bond time (%) = 4.76837e-07 (0.00574795) +Pair time (%) = 0.00297153 (34.7795) +Bond time (%) = 7.7486e-07 (0.00906916) Neigh time (%) = 0 (0) -Comm time (%) = 0.00044173 (5.32476) -Outpt time (%) = 0.00104153 (12.555) -Other time (%) = 0.00386918 (46.6403) +Comm time (%) = 0.000446737 (5.22872) +Outpt time (%) = 0.00115174 (13.4803) +Other time (%) = 0.00397313 (46.5024) Nlocal: 144 ave 144 max 144 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -122,14 +122,14 @@ Memory usage per processor = 48.9866 Mbytes Step TotEng Temp Press PotEng Fx Fy 1 13388.811 0 12185513 13388.811 -200361.27 6.719863e-13 2 13388.811 0 12185513 13388.811 -200361.27 6.719863e-13 -Loop time of 0.00794274 on 4 procs for 1 steps with 576 atoms +Loop time of 0.00797898 on 4 procs for 1 steps with 576 atoms -Pair time (%) = 0.00293833 (36.9939) -Bond time (%) = 4.76837e-07 (0.00600344) +Pair time (%) = 0.00296175 (37.1195) +Bond time (%) = 2.38419e-07 (0.00298809) Neigh time (%) = 0 (0) -Comm time (%) = 0.000394285 (4.96409) -Outpt time (%) = 0.000862241 (10.8557) -Other time (%) = 0.0037474 (47.1803) +Comm time (%) = 0.000458777 (5.74982) +Outpt time (%) = 0.000847757 (10.6249) +Other time (%) = 0.00371045 (46.5028) Nlocal: 144 ave 144 max 144 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -157,14 +157,14 @@ Memory usage per processor = 48.9866 Mbytes Step TotEng Temp Press PotEng Fx Fy 2 13388.811 0 12185513 13388.811 -252475.24 1.1650611e-12 3 13388.811 0 12185513 13388.811 -252475.24 1.1650611e-12 -Loop time of 0.00815225 on 4 procs for 1 steps with 576 atoms +Loop time of 0.00814193 on 4 procs for 1 steps with 576 atoms -Pair time (%) = 0.00293952 (36.0578) -Bond time (%) = 2.38419e-07 (0.00292458) +Pair time (%) = 0.0029577 (36.3268) +Bond time (%) = 2.98023e-07 (0.00366035) Neigh time (%) = 0 (0) -Comm time (%) = 0.000404 (4.95569) -Outpt time (%) = 0.000874519 (10.7273) -Other time (%) = 0.00393397 (48.2562) +Comm time (%) = 0.000454485 (5.58203) +Outpt time (%) = 0.000847459 (10.4086) +Other time (%) = 0.00388199 (47.679) Nlocal: 144 ave 144 max 144 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -194,14 +194,14 @@ Memory usage per processor = 48.9866 Mbytes Step TotEng Temp Press PotEng Fx Fy 3 13388.811 0 12185513 13388.811 -225709.12 9.1181426e-13 4 13388.811 0 12185513 13388.811 -225709.12 9.1181426e-13 -Loop time of 0.00816631 on 4 procs for 1 steps with 576 atoms +Loop time of 0.00825572 on 4 procs for 1 steps with 576 atoms -Pair time (%) = 0.00293618 (35.9548) -Bond time (%) = 2.98023e-07 (0.00364942) +Pair time (%) = 0.00296426 (35.9055) +Bond time (%) = 7.15256e-07 (0.00866376) Neigh time (%) = 0 (0) -Comm time (%) = 0.00040102 (4.91066) -Outpt time (%) = 0.000861526 (10.5497) -Other time (%) = 0.00396729 (48.5811) +Comm time (%) = 0.000457525 (5.54192) +Outpt time (%) = 0.000843704 (10.2196) +Other time (%) = 0.00398952 (48.3243) Nlocal: 144 ave 144 max 144 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -233,14 +233,14 @@ Memory usage per processor = 48.9866 Mbytes Step TotEng Temp Press PotEng Fx Fy 4 13388.811 0 12185513 13388.811 4.3291948e-09 -1.4571568e-12 5 13388.811 0 12185513 13388.811 4.3364707e-09 -1.4571568e-12 -Loop time of 0.0085628 on 4 procs for 1 steps with 576 atoms +Loop time of 0.00868404 on 4 procs for 1 steps with 576 atoms -Pair time (%) = 0.00296867 (34.6694) -Bond time (%) = 5.36442e-07 (0.00626479) +Pair time (%) = 0.00308079 (35.4764) +Bond time (%) = 2.38419e-07 (0.00274548) Neigh time (%) = 0 (0) -Comm time (%) = 0.000421822 (4.92621) -Outpt time (%) = 0.00109708 (12.8122) -Other time (%) = 0.00407469 (47.586) +Comm time (%) = 0.000677586 (7.80265) +Outpt time (%) = 0.000885546 (10.1974) +Other time (%) = 0.00403988 (46.5208) Nlocal: 144 ave 144 max 144 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/fluids/shear_flow.screen b/examples/USER/atc/fluids/shear_flow.screen index 02749666fb..d43a151c29 100644 --- a/examples/USER/atc/fluids/shear_flow.screen +++ b/examples/USER/atc/fluids/shear_flow.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Reading data file ... orthogonal box = (-37.835 -16.215 -16.215) to (37.835 16.215 16.215) 4 by 1 by 1 MPI processor grid @@ -23,7 +23,7 @@ Memory usage per processor = 22.1391 Mbytes Step CPU TotEng PotEng Temp 0 0 -1119.8507 -1407.9617 96.655262 100 0.45 -1119.83 -1407.8271 96.617057 - 200 0.89 -1119.801 -1400.4751 94.160328 + 200 0.9 -1119.801 -1400.4751 94.160328 300 1.4 -1119.7243 -1410.8861 97.67875 400 1.8 -1119.6585 -1408.2541 96.817832 500 2.3 -1119.6526 -1408.5674 96.92494 @@ -36,19 +36,19 @@ Step CPU TotEng PotEng Temp 1200 5.5 -1118.8394 -1421.816 101.64237 1300 6 -1118.7366 -1420.5197 101.242 1400 6.5 -1118.6053 -1425.0807 102.81614 - 1500 7 -1118.4749 -1425.0429 102.84719 - 1600 7.5 -1118.3705 -1423.1478 102.24647 - 1700 9.5 -1118.2462 -1423.617 102.44557 - 1800 10 -1118.1114 -1423.039 102.29689 - 1900 10 -1117.9924 -1426.4671 103.48688 - 2000 11 -1117.8331 -1428.4478 104.20478 -Loop time of 10.9724 on 4 procs for 2000 steps with 1288 atoms + 1500 6.9 -1118.4749 -1425.0429 102.84719 + 1600 7.4 -1118.3705 -1423.1478 102.24647 + 1700 7.9 -1118.2462 -1423.617 102.44557 + 1800 8.4 -1118.1114 -1423.039 102.29689 + 1900 8.9 -1117.9924 -1426.4671 103.48688 + 2000 9.4 -1117.8331 -1428.4478 104.20478 +Loop time of 9.35532 on 4 procs for 2000 steps with 1288 atoms -Pair time (%) = 4.18169 (38.1111) -Neigh time (%) = 1.87946 (17.129) -Comm time (%) = 1.92011 (17.4995) -Outpt time (%) = 0.00613421 (0.0559059) -Other time (%) = 2.98498 (27.2045) +Pair time (%) = 4.27875 (45.7361) +Neigh time (%) = 1.86423 (19.9269) +Comm time (%) = 1.39071 (14.8655) +Outpt time (%) = 0.00634527 (0.0678253) +Other time (%) = 1.81528 (19.4037) Nlocal: 322 ave 345 max 307 min Histogram: 1 1 0 1 0 0 0 0 0 1 diff --git a/examples/USER/atc/fluids/shear_no_atoms.screen b/examples/USER/atc/fluids/shear_no_atoms.screen index c9d62c14a1..ed452f055a 100644 --- a/examples/USER/atc/fluids/shear_no_atoms.screen +++ b/examples/USER/atc/fluids/shear_no_atoms.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 Created orthogonal box = (-79.3701 0 0) to (79.3701 1.5874 1.5874) 4 by 1 by 1 MPI processor grid @@ -69,13 +69,13 @@ Step Temp E_pair E_mol TotEng Press 4800 0 0 0 0 0 4900 0 0 0 0 0 5000 0 0 0 0 0 -Loop time of 5.90287 on 4 procs for 5000 steps with 0 atoms +Loop time of 6.00257 on 4 procs for 5000 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.00379241 (0.0642468) -Outpt time (%) = 0.0137936 (0.233677) -Other time (%) = 5.88528 (99.7021) +Comm time (%) = 0.00341374 (0.0568713) +Outpt time (%) = 0.015508 (0.258356) +Other time (%) = 5.98365 (99.6848) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/hardy/consistency.screen b/examples/USER/atc/hardy/consistency.screen index 0aa3d1eaaa..6f8d61d90d 100644 --- a/examples/USER/atc/hardy/consistency.screen +++ b/examples/USER/atc/hardy/consistency.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal atom_style atomic variable L equal 16 @@ -33,7 +33,7 @@ Memory usage per processor = 2.95316 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8156.16 0 -8156.16 -0.027860375 1 0 -8156.16 0 -8156.16 -0.027860375 -Loop time of 0.345971 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00680125 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -44,11 +44,11 @@ Minimization stats: Final line search alpha, max atom move = 1 3.01703e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.0712172 (20.5847) +Pair time (%) = 0.00625521 (91.9715) Neigh time (%) = 0 (0) -Comm time (%) = 0.119462 (34.5296) +Comm time (%) = 0.000327826 (4.82008) Outpt time (%) = 0 (0) -Other time (%) = 0.155291 (44.8857) +Other time (%) = 0.000218213 (3.20842) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -94,13 +94,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 1 -8156.16 0 -0.027860375 57.84 21.69 21.69 2 -8156.16 0 -0.027860375 57.84 21.69 21.69 -Loop time of 0.185021 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0255541 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.021354 (11.5414) +Pair time (%) = 0.00240105 (9.39598) Neigh time (%) = 0 (0) -Comm time (%) = 0.0335347 (18.1248) -Outpt time (%) = 0.0146315 (7.90802) -Other time (%) = 0.115501 (62.4258) +Comm time (%) = 0.000230432 (0.901741) +Outpt time (%) = 0.000131726 (0.515481) +Other time (%) = 0.0227908 (89.1868) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -132,7 +132,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 2 -8156.1458 0 -1381.2949 57.89784 21.69 21.69 3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69 -Loop time of 0.00740463 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00759006 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -143,11 +143,11 @@ Minimization stats: Final line search alpha, max atom move = 1 2.98234e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00668746 (90.3147) +Pair time (%) = 0.00667787 (87.9818) Neigh time (%) = 0 (0) -Comm time (%) = 0.000424922 (5.7386) +Comm time (%) = 0.000374675 (4.93639) Outpt time (%) = 0 (0) -Other time (%) = 0.000292242 (3.94674) +Other time (%) = 0.000537515 (7.08183) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -170,13 +170,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69 4 -8156.1458 0 -1381.2949 57.89784 21.69 21.69 -Loop time of 0.0397854 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0305048 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.00239652 (6.02362) +Pair time (%) = 0.00235128 (7.70792) Neigh time (%) = 0 (0) -Comm time (%) = 0.000158548 (0.398508) -Outpt time (%) = 0.00054878 (1.37935) -Other time (%) = 0.0366816 (92.1985) +Comm time (%) = 0.000155747 (0.510566) +Outpt time (%) = 0.000559568 (1.83436) +Other time (%) = 0.0274382 (89.9471) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -204,7 +204,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 4 -8156.1033 0 -2755.9958 57.955738 21.69 21.69 5 -8156.1033 0 -2755.9958 57.955738 21.69 21.69 -Loop time of 0.00753152 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00743103 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -215,11 +215,11 @@ Minimization stats: Final line search alpha, max atom move = 1 5.59136e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.0067569 (89.7149) +Pair time (%) = 0.00667727 (89.8566) Neigh time (%) = 0 (0) -Comm time (%) = 0.00042665 (5.66486) +Comm time (%) = 0.000433147 (5.8289) Outpt time (%) = 0 (0) -Other time (%) = 0.000347972 (4.62021) +Other time (%) = 0.000320613 (4.31452) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -242,13 +242,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 5 -8156.1033 0 -2755.9958 57.955738 21.69 21.69 6 -8156.1033 0 -2755.9958 57.955738 21.69 21.69 -Loop time of 0.0309435 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0286701 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.00235945 (7.62504) +Pair time (%) = 0.00227046 (7.91927) Neigh time (%) = 0 (0) -Comm time (%) = 0.000203729 (0.65839) -Outpt time (%) = 0.000556469 (1.79834) -Other time (%) = 0.0278238 (89.9182) +Comm time (%) = 0.000166774 (0.5817) +Outpt time (%) = 0.000535548 (1.86797) +Other time (%) = 0.0256973 (89.6311) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -276,7 +276,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 6 -8156.0325 0 -4124.1199 58.013694 21.69 21.69 7 -8156.0325 0 -4124.1199 58.013694 21.69 21.69 -Loop time of 0.00764149 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00750422 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -287,11 +287,11 @@ Minimization stats: Final line search alpha, max atom move = 1 5.37209e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00678551 (88.7982) +Pair time (%) = 0.00677872 (90.332) Neigh time (%) = 0 (0) -Comm time (%) = 0.000501156 (6.55835) +Comm time (%) = 0.00043571 (5.8062) Outpt time (%) = 0 (0) -Other time (%) = 0.000354826 (4.64342) +Other time (%) = 0.000289798 (3.8618) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -314,13 +314,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 7 -8156.0325 0 -4124.1199 58.013694 21.69 21.69 8 -8156.0325 0 -4124.1199 58.013694 21.69 21.69 -Loop time of 0.0316165 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0287238 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.00237948 (7.52606) +Pair time (%) = 0.00232071 (8.07938) Neigh time (%) = 0 (0) -Comm time (%) = 0.000197828 (0.62571) -Outpt time (%) = 0.000568211 (1.7972) -Other time (%) = 0.028471 (90.051) +Comm time (%) = 0.000146508 (0.510058) +Outpt time (%) = 0.000488341 (1.70012) +Other time (%) = 0.0257683 (89.7104) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -348,7 +348,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 8 -8155.9334 0 -5485.7179 58.071707 21.69 21.69 9 -8155.9334 0 -5485.7179 58.071707 21.69 21.69 -Loop time of 0.00747728 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00728536 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -359,11 +359,11 @@ Minimization stats: Final line search alpha, max atom move = 1 3.66235e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00675315 (90.3155) +Pair time (%) = 0.00666147 (91.4365) Neigh time (%) = 0 (0) -Comm time (%) = 0.000380814 (5.09295) +Comm time (%) = 0.000346005 (4.74932) Outpt time (%) = 0 (0) -Other time (%) = 0.000343323 (4.59154) +Other time (%) = 0.000277877 (3.81418) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -386,13 +386,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 9 -8155.9334 0 -5485.7179 58.071707 21.69 21.69 10 -8155.9334 0 -5485.7179 58.071707 21.69 21.69 -Loop time of 0.0305092 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0293248 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.00238001 (7.80096) +Pair time (%) = 0.00235546 (8.03231) Neigh time (%) = 0 (0) -Comm time (%) = 0.000198066 (0.649201) -Outpt time (%) = 0.000536859 (1.75966) -Other time (%) = 0.0273943 (89.7902) +Comm time (%) = 0.000166237 (0.566884) +Outpt time (%) = 0.000518978 (1.76976) +Other time (%) = 0.0262841 (89.631) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -420,7 +420,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 10 -8155.8061 0 -6840.8461 58.129779 21.69 21.69 11 -8155.8061 0 -6840.8461 58.129779 21.69 21.69 -Loop time of 0.00730801 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00727099 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -431,11 +431,11 @@ Minimization stats: Final line search alpha, max atom move = 1 3.31436e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00667405 (91.3252) +Pair time (%) = 0.00667995 (91.8713) Neigh time (%) = 0 (0) -Comm time (%) = 0.000346482 (4.74113) +Comm time (%) = 0.00033623 (4.62426) Outpt time (%) = 0 (0) -Other time (%) = 0.000287473 (3.93367) +Other time (%) = 0.00025481 (3.50447) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -458,13 +458,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 11 -8155.8061 0 -6840.8461 58.129779 21.69 21.69 12 -8155.8061 0 -6840.8461 58.129779 21.69 21.69 -Loop time of 0.0300068 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0302055 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.00233924 (7.79571) +Pair time (%) = 0.00233757 (7.73891) Neigh time (%) = 0 (0) -Comm time (%) = 0.000149906 (0.499572) -Outpt time (%) = 0.000560701 (1.86858) -Other time (%) = 0.026957 (89.8361) +Comm time (%) = 0.000163257 (0.540488) +Outpt time (%) = 0.000486493 (1.61061) +Other time (%) = 0.0272182 (90.11) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -492,7 +492,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 12 -8155.6506 0 -8189.4905 58.187909 21.69 21.69 13 -8155.6506 0 -8189.4905 58.187909 21.69 21.69 -Loop time of 0.00763923 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00774026 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -503,11 +503,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.52208e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00685292 (89.707) +Pair time (%) = 0.00686681 (88.7155) Neigh time (%) = 0 (0) -Comm time (%) = 0.000446796 (5.84871) +Comm time (%) = 0.000567853 (7.33636) Outpt time (%) = 0 (0) -Other time (%) = 0.000339508 (4.44427) +Other time (%) = 0.000305593 (3.9481) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -530,13 +530,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 13 -8155.6506 0 -8189.4905 58.187909 21.69 21.69 14 -8155.6506 0 -8189.4905 58.187909 21.69 21.69 -Loop time of 0.0303047 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0298388 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.0023365 (7.71004) +Pair time (%) = 0.00234622 (7.86298) Neigh time (%) = 0 (0) -Comm time (%) = 0.000154793 (0.51079) -Outpt time (%) = 0.000545204 (1.79907) -Other time (%) = 0.0272682 (89.9801) +Comm time (%) = 0.000140786 (0.471822) +Outpt time (%) = 0.000484467 (1.62361) +Other time (%) = 0.0268673 (90.0416) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -564,7 +564,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 14 -8155.467 0 -9531.6689 58.246097 21.69 21.69 15 -8155.467 0 -9531.6689 58.246097 21.69 21.69 -Loop time of 0.00738329 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00734794 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -575,11 +575,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.54584e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00675869 (91.5404) +Pair time (%) = 0.00674921 (91.8517) Neigh time (%) = 0 (0) -Comm time (%) = 0.000344217 (4.66211) +Comm time (%) = 0.00032419 (4.41198) Outpt time (%) = 0 (0) -Other time (%) = 0.00028038 (3.7975) +Other time (%) = 0.000274539 (3.73627) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -602,13 +602,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 15 -8155.467 0 -9531.6689 58.246097 21.69 21.69 16 -8155.467 0 -9531.6689 58.246097 21.69 21.69 -Loop time of 0.045202 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0295253 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.00490499 (10.8513) +Pair time (%) = 0.00237668 (8.04961) Neigh time (%) = 0 (0) -Comm time (%) = 0.00767916 (16.9885) -Outpt time (%) = 0.00056076 (1.24057) -Other time (%) = 0.0320571 (70.9196) +Comm time (%) = 0.00020659 (0.699703) +Outpt time (%) = 0.00047797 (1.61885) +Other time (%) = 0.0264641 (89.6318) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -636,7 +636,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 16 -8155.2553 0 -10867.404 58.304343 21.69 21.69 17 -8155.2553 0 -10867.404 58.304343 21.69 21.69 -Loop time of 0.00749183 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00736821 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -647,11 +647,11 @@ Minimization stats: Final line search alpha, max atom move = 1 3.39728e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00681323 (90.9421) +Pair time (%) = 0.00677371 (91.9316) Neigh time (%) = 0 (0) -Comm time (%) = 0.000368357 (4.91678) +Comm time (%) = 0.000338376 (4.59237) Outpt time (%) = 0 (0) -Other time (%) = 0.000310242 (4.14108) +Other time (%) = 0.000256121 (3.47603) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -674,13 +674,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 17 -8155.2553 0 -10867.404 58.304343 21.69 21.69 18 -8155.2553 0 -10867.404 58.304343 21.69 21.69 -Loop time of 0.0309966 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0307941 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.0023635 (7.62503) +Pair time (%) = 0.00236946 (7.69453) Neigh time (%) = 0 (0) -Comm time (%) = 0.000177324 (0.572075) -Outpt time (%) = 0.000564754 (1.82199) -Other time (%) = 0.027891 (89.9809) +Comm time (%) = 0.000199497 (0.64784) +Outpt time (%) = 0.000513554 (1.6677) +Other time (%) = 0.0277116 (89.9899) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -708,7 +708,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 18 -8155.0156 0 -12196.682 58.362647 21.69 21.69 19 -8155.0156 0 -12196.682 58.362647 21.69 21.69 -Loop time of 0.00750268 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00725049 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -719,11 +719,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.13116e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00682139 (90.9195) +Pair time (%) = 0.00671351 (92.5939) Neigh time (%) = 0 (0) -Comm time (%) = 0.000374973 (4.99785) +Comm time (%) = 0.000296533 (4.08984) Outpt time (%) = 0 (0) -Other time (%) = 0.000306308 (4.08265) +Other time (%) = 0.000240445 (3.31626) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -746,13 +746,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 19 -8155.0156 0 -12196.682 58.362647 21.69 21.69 20 -8155.0156 0 -12196.682 58.362647 21.69 21.69 -Loop time of 0.0300956 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0297967 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.00236124 (7.8458) +Pair time (%) = 0.00233924 (7.85069) Neigh time (%) = 0 (0) -Comm time (%) = 0.000235558 (0.782698) -Outpt time (%) = 0.000560939 (1.86386) -Other time (%) = 0.0269378 (89.5076) +Comm time (%) = 0.00017792 (0.597113) +Outpt time (%) = 0.000502944 (1.68792) +Other time (%) = 0.0267766 (89.8643) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -780,7 +780,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 20 -8154.7478 0 -13519.498 58.42101 21.69 21.69 21 -8154.7478 0 -13519.498 58.42101 21.69 21.69 -Loop time of 0.00756645 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00733876 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -791,11 +791,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.77318e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00685388 (90.5825) +Pair time (%) = 0.00675911 (92.1015) Neigh time (%) = 0 (0) -Comm time (%) = 0.000368953 (4.87617) +Comm time (%) = 0.000314295 (4.28267) Outpt time (%) = 0 (0) -Other time (%) = 0.000343621 (4.54137) +Other time (%) = 0.00026536 (3.61587) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -818,13 +818,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 21 -8154.7478 0 -13519.498 58.42101 21.69 21.69 22 -8154.7478 0 -13519.498 58.42101 21.69 21.69 -Loop time of 0.0308242 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0291134 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.00239074 (7.75606) +Pair time (%) = 0.00235003 (8.07199) Neigh time (%) = 0 (0) -Comm time (%) = 0.000162125 (0.525966) -Outpt time (%) = 0.000615835 (1.9979) -Other time (%) = 0.0276555 (89.7201) +Comm time (%) = 0.000175238 (0.601914) +Outpt time (%) = 0.000495434 (1.70174) +Other time (%) = 0.0260927 (89.6244) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/hardy/eam_kernel_convergence.screen b/examples/USER/atc/hardy/eam_kernel_convergence.screen index e96fc8e80f..f717769651 100644 --- a/examples/USER/atc/hardy/eam_kernel_convergence.screen +++ b/examples/USER/atc/hardy/eam_kernel_convergence.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) log eam_kernel_convergence.log units metal dimension 3 @@ -69,13 +69,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 0 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 1 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0395501 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0388415 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.006603 (16.6953) +Pair time (%) = 0.00668323 (17.2064) Neigh time (%) = 0 (0) -Comm time (%) = 0.000421107 (1.06474) -Outpt time (%) = 0.000159979 (0.404496) -Other time (%) = 0.032366 (81.8355) +Comm time (%) = 0.000434041 (1.11747) +Outpt time (%) = 0.00015521 (0.3996) +Other time (%) = 0.031569 (81.2765) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -109,13 +109,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 1 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 2 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0474406 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0444712 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00669873 (14.1202) +Pair time (%) = 0.00655448 (14.7387) Neigh time (%) = 0 (0) -Comm time (%) = 0.000473261 (0.997586) -Outpt time (%) = 0.000411451 (0.867297) -Other time (%) = 0.0398571 (84.0149) +Comm time (%) = 0.000383198 (0.861677) +Outpt time (%) = 0.00036943 (0.830716) +Other time (%) = 0.0371641 (83.5689) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -149,13 +149,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 2 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 3 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0501975 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.04445 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00661498 (13.1779) +Pair time (%) = 0.00666296 (14.9898) Neigh time (%) = 0 (0) -Comm time (%) = 0.000387311 (0.771574) -Outpt time (%) = 0.000298738 (0.595126) -Other time (%) = 0.0428965 (85.4554) +Comm time (%) = 0.000398874 (0.897354) +Outpt time (%) = 0.000319004 (0.717669) +Other time (%) = 0.0370692 (83.3952) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -189,13 +189,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 3 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 4 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0477923 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0450163 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00657451 (13.7564) +Pair time (%) = 0.00657719 (14.6107) Neigh time (%) = 0 (0) -Comm time (%) = 0.000369549 (0.77324) -Outpt time (%) = 0.000283778 (0.593773) -Other time (%) = 0.0405644 (84.8765) +Comm time (%) = 0.000380218 (0.844623) +Outpt time (%) = 0.000315726 (0.701359) +Other time (%) = 0.0377432 (83.8433) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -229,13 +229,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 4 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 5 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0485635 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0467604 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00662422 (13.6403) +Pair time (%) = 0.00669754 (14.3231) Neigh time (%) = 0 (0) -Comm time (%) = 0.00042361 (0.87228) -Outpt time (%) = 0.000283718 (0.58422) -Other time (%) = 0.041232 (84.9032) +Comm time (%) = 0.000395298 (0.845368) +Outpt time (%) = 0.000298798 (0.638998) +Other time (%) = 0.0393688 (84.1926) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -269,13 +269,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 5 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 6 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0494186 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0444613 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00657856 (13.3119) +Pair time (%) = 0.00662082 (14.8912) Neigh time (%) = 0 (0) -Comm time (%) = 0.000388324 (0.785785) -Outpt time (%) = 0.000302553 (0.612225) -Other time (%) = 0.0421492 (85.2901) +Comm time (%) = 0.000426888 (0.960136) +Outpt time (%) = 0.000336528 (0.756901) +Other time (%) = 0.037077 (83.3917) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -309,13 +309,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 6 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 7 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0507774 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.043804 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00664049 (13.0776) +Pair time (%) = 0.00669903 (15.2932) Neigh time (%) = 0 (0) -Comm time (%) = 0.000502288 (0.989196) -Outpt time (%) = 0.000306845 (0.604293) -Other time (%) = 0.0433278 (85.3289) +Comm time (%) = 0.000481784 (1.09986) +Outpt time (%) = 0.000290036 (0.662122) +Other time (%) = 0.0363332 (82.9449) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -349,13 +349,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 7 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 8 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0488118 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0430405 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00664699 (13.6176) +Pair time (%) = 0.00658572 (15.3012) Neigh time (%) = 0 (0) -Comm time (%) = 0.000445426 (0.912537) -Outpt time (%) = 0.000272036 (0.557315) -Other time (%) = 0.0414473 (84.9126) +Comm time (%) = 0.000426412 (0.990723) +Outpt time (%) = 0.000294507 (0.684255) +Other time (%) = 0.0357338 (83.0238) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -389,13 +389,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 8 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 9 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0484525 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0435542 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00658947 (13.5999) +Pair time (%) = 0.00668299 (15.3441) Neigh time (%) = 0 (0) -Comm time (%) = 0.000446022 (0.920534) -Outpt time (%) = 0.000260472 (0.537583) -Other time (%) = 0.0411565 (84.942) +Comm time (%) = 0.000415802 (0.954676) +Outpt time (%) = 0.000314295 (0.721618) +Other time (%) = 0.0361412 (82.9796) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -429,13 +429,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 9 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 10 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0495487 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0486593 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00662756 (13.3758) +Pair time (%) = 0.00675815 (13.8887) Neigh time (%) = 0 (0) -Comm time (%) = 0.000498533 (1.00615) -Outpt time (%) = 0.000290215 (0.585716) -Other time (%) = 0.0421324 (85.0323) +Comm time (%) = 0.00060457 (1.24245) +Outpt time (%) = 0.000319958 (0.657547) +Other time (%) = 0.0409766 (84.2113) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -469,13 +469,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 10 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 11 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.046988 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.043182 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00662333 (14.0958) +Pair time (%) = 0.00663495 (15.3651) Neigh time (%) = 0 (0) -Comm time (%) = 0.000433624 (0.922839) -Outpt time (%) = 0.000315726 (0.671928) -Other time (%) = 0.0396153 (84.3094) +Comm time (%) = 0.000424802 (0.983748) +Outpt time (%) = 0.000311017 (0.720247) +Other time (%) = 0.0358112 (82.9309) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -509,13 +509,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 11 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 12 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.046703 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0425012 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00661439 (14.1626) +Pair time (%) = 0.00653344 (15.3724) Neigh time (%) = 0 (0) -Comm time (%) = 0.000460207 (0.985391) -Outpt time (%) = 0.000275671 (0.590265) -Other time (%) = 0.0393528 (84.2617) +Comm time (%) = 0.000374615 (0.881422) +Outpt time (%) = 0.000294507 (0.692937) +Other time (%) = 0.0352986 (83.0533) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -549,13 +549,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 12 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 13 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0472049 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0425894 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00660223 (13.9863) +Pair time (%) = 0.00661176 (15.5244) Neigh time (%) = 0 (0) -Comm time (%) = 0.000453651 (0.961026) -Outpt time (%) = 0.000278175 (0.589293) -Other time (%) = 0.0398708 (84.4633) +Comm time (%) = 0.000386238 (0.906887) +Outpt time (%) = 0.00029546 (0.693741) +Other time (%) = 0.035296 (82.8749) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -589,13 +589,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 13 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 14 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0469932 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0442333 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00659144 (14.0264) +Pair time (%) = 0.00668049 (15.1028) Neigh time (%) = 0 (0) -Comm time (%) = 0.000462472 (0.984126) -Outpt time (%) = 0.000255942 (0.544637) -Other time (%) = 0.0396833 (84.4449) +Comm time (%) = 0.00046289 (1.04647) +Outpt time (%) = 0.000296593 (0.670519) +Other time (%) = 0.0367934 (83.1802) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -629,13 +629,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 14 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 15 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0473867 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0436885 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00673616 (14.2153) +Pair time (%) = 0.00662446 (15.1629) Neigh time (%) = 0 (0) -Comm time (%) = 0.000516236 (1.08941) -Outpt time (%) = 0.000288606 (0.609044) -Other time (%) = 0.0398457 (84.0863) +Comm time (%) = 0.000436783 (0.999765) +Outpt time (%) = 0.000319958 (0.732361) +Other time (%) = 0.0363073 (83.1049) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -669,13 +669,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 15 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 16 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.047845 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0439955 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0067153 (14.0355) +Pair time (%) = 0.00660646 (15.0162) Neigh time (%) = 0 (0) -Comm time (%) = 0.00045681 (0.95477) -Outpt time (%) = 0.000284612 (0.594863) -Other time (%) = 0.0403883 (84.4148) +Comm time (%) = 0.000481367 (1.09413) +Outpt time (%) = 0.000303268 (0.689317) +Other time (%) = 0.0366044 (83.2003) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -709,13 +709,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 16 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 17 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0480892 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0434833 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00688326 (14.3135) +Pair time (%) = 0.00669628 (15.3997) Neigh time (%) = 0 (0) -Comm time (%) = 0.000514805 (1.07052) -Outpt time (%) = 0.000281215 (0.584777) -Other time (%) = 0.0404099 (84.0312) +Comm time (%) = 0.000483215 (1.11127) +Outpt time (%) = 0.000315428 (0.725401) +Other time (%) = 0.0359883 (82.7636) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -749,13 +749,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 17 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 18 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0475456 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0477023 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00672293 (14.14) +Pair time (%) = 0.00672126 (14.09) Neigh time (%) = 0 (0) -Comm time (%) = 0.000507295 (1.06697) -Outpt time (%) = 0.000262737 (0.552601) -Other time (%) = 0.0400526 (84.2405) +Comm time (%) = 0.000448525 (0.940258) +Outpt time (%) = 0.000302494 (0.634128) +Other time (%) = 0.04023 (84.3356) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -789,13 +789,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 18 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 19 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0468457 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0470713 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00657803 (14.0419) +Pair time (%) = 0.00674224 (14.3234) Neigh time (%) = 0 (0) -Comm time (%) = 0.000366211 (0.781738) -Outpt time (%) = 0.000246942 (0.527139) -Other time (%) = 0.0396546 (84.6492) +Comm time (%) = 0.000493646 (1.04872) +Outpt time (%) = 0.000291288 (0.618822) +Other time (%) = 0.0395442 (84.009) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -829,13 +829,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 19 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 20 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0474598 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.048237 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00658852 (13.8823) +Pair time (%) = 0.00677496 (14.0452) Neigh time (%) = 0 (0) -Comm time (%) = 0.000380397 (0.801514) -Outpt time (%) = 0.000263512 (0.555233) -Other time (%) = 0.0402274 (84.7609) +Comm time (%) = 0.000567019 (1.17549) +Outpt time (%) = 0.00029999 (0.621909) +Other time (%) = 0.040595 (84.1574) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -869,13 +869,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 20 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 21 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.047832 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0509337 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00656044 (13.7156) +Pair time (%) = 0.00661951 (12.9963) Neigh time (%) = 0 (0) -Comm time (%) = 0.000381708 (0.798018) -Outpt time (%) = 0.000262201 (0.54817) -Other time (%) = 0.0406277 (84.9382) +Comm time (%) = 0.00161797 (3.17662) +Outpt time (%) = 0.000371218 (0.728826) +Other time (%) = 0.042325 (83.0982) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -909,13 +909,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 21 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 22 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0481368 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0464286 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00660634 (13.7241) +Pair time (%) = 0.0066936 (14.417) Neigh time (%) = 0 (0) -Comm time (%) = 0.000432968 (0.899453) -Outpt time (%) = 0.000268459 (0.5577) -Other time (%) = 0.0408291 (84.8188) +Comm time (%) = 0.000405967 (0.874391) +Outpt time (%) = 0.000337005 (0.725856) +Other time (%) = 0.038992 (83.9828) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -949,13 +949,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 22 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 23 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0483947 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0457432 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00670546 (13.8558) +Pair time (%) = 0.00663924 (14.5142) Neigh time (%) = 0 (0) -Comm time (%) = 0.000418246 (0.864239) -Outpt time (%) = 0.000289202 (0.59759) -Other time (%) = 0.0409818 (84.6824) +Comm time (%) = 0.000397205 (0.868337) +Outpt time (%) = 0.000336826 (0.73634) +Other time (%) = 0.03837 (83.8812) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -989,13 +989,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 23 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 24 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.048525 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0460812 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00672925 (13.8676) +Pair time (%) = 0.00662678 (14.3807) Neigh time (%) = 0 (0) -Comm time (%) = 0.000537395 (1.10746) -Outpt time (%) = 0.000332832 (0.685899) -Other time (%) = 0.0409255 (84.339) +Comm time (%) = 0.000387967 (0.84192) +Outpt time (%) = 0.0003317 (0.719816) +Other time (%) = 0.0387347 (84.0576) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1029,13 +1029,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 24 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 25 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0491625 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0444973 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00673848 (13.7066) +Pair time (%) = 0.00659299 (14.8166) Neigh time (%) = 0 (0) -Comm time (%) = 0.000423014 (0.860441) -Outpt time (%) = 0.0003075 (0.625477) -Other time (%) = 0.0416935 (84.8075) +Comm time (%) = 0.000383079 (0.860905) +Outpt time (%) = 0.000355303 (0.798484) +Other time (%) = 0.0371659 (83.524) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1069,13 +1069,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 25 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 26 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.050602 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0452562 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00693566 (13.7063) +Pair time (%) = 0.006598 (14.5792) Neigh time (%) = 0 (0) -Comm time (%) = 0.00064075 (1.26625) -Outpt time (%) = 0.000337481 (0.666933) -Other time (%) = 0.0426881 (84.3605) +Comm time (%) = 0.000348926 (0.771001) +Outpt time (%) = 0.000234187 (0.517469) +Other time (%) = 0.0380751 (84.1323) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1109,13 +1109,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 26 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 27 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0488909 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0462826 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00658703 (13.4729) +Pair time (%) = 0.00662923 (14.3234) Neigh time (%) = 0 (0) -Comm time (%) = 0.000392079 (0.801947) -Outpt time (%) = 0.000308514 (0.631024) -Other time (%) = 0.0416033 (85.0941) +Comm time (%) = 0.000385463 (0.832847) +Outpt time (%) = 0.000336051 (0.726085) +Other time (%) = 0.0389318 (84.1177) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1149,13 +1149,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 27 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 28 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0485175 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0453917 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00672925 (13.8697) +Pair time (%) = 0.0065527 (14.4359) Neigh time (%) = 0 (0) -Comm time (%) = 0.000529468 (1.09129) -Outpt time (%) = 0.000296474 (0.611066) -Other time (%) = 0.0409623 (84.4279) +Comm time (%) = 0.000399888 (0.88097) +Outpt time (%) = 0.000322282 (0.710002) +Other time (%) = 0.0381169 (83.9731) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1189,13 +1189,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 28 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 29 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0485406 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0468631 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00664878 (13.6974) +Pair time (%) = 0.00654542 (13.9671) Neigh time (%) = 0 (0) -Comm time (%) = 0.00044179 (0.910145) -Outpt time (%) = 0.000311732 (0.642209) -Other time (%) = 0.0411383 (84.7503) +Comm time (%) = 0.000425279 (0.907493) +Outpt time (%) = 0.000329494 (0.7031) +Other time (%) = 0.0395629 (84.4223) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1229,13 +1229,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 29 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 30 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0497741 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0452335 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00671172 (13.4844) +Pair time (%) = 0.00657338 (14.5321) Neigh time (%) = 0 (0) -Comm time (%) = 0.000448585 (0.901242) -Outpt time (%) = 0.000309229 (0.621265) -Other time (%) = 0.0423045 (84.9931) +Comm time (%) = 0.000432432 (0.955999) +Outpt time (%) = 0.000304997 (0.674272) +Other time (%) = 0.0379227 (83.8376) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1269,13 +1269,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 30 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 31 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.049176 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0480517 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00669396 (13.6122) +Pair time (%) = 0.00655156 (13.6344) Neigh time (%) = 0 (0) -Comm time (%) = 0.000425577 (0.865416) -Outpt time (%) = 0.000320971 (0.652698) -Other time (%) = 0.0417355 (84.8696) +Comm time (%) = 0.000382543 (0.796106) +Outpt time (%) = 0.000351429 (0.731356) +Other time (%) = 0.0407662 (84.8381) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1309,13 +1309,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 31 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 32 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0506071 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0477419 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00670218 (13.2436) +Pair time (%) = 0.00654197 (13.7028) Neigh time (%) = 0 (0) -Comm time (%) = 0.0004825 (0.953423) -Outpt time (%) = 0.000298023 (0.588896) -Other time (%) = 0.0431244 (85.2141) +Comm time (%) = 0.000469983 (0.984423) +Outpt time (%) = 0.000343025 (0.718498) +Other time (%) = 0.040387 (84.5943) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1349,13 +1349,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 32 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 33 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.05039 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0460263 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00664127 (13.1797) +Pair time (%) = 0.00656921 (14.2727) Neigh time (%) = 0 (0) -Comm time (%) = 0.000446975 (0.887032) -Outpt time (%) = 0.000318825 (0.632715) -Other time (%) = 0.0429829 (85.3005) +Comm time (%) = 0.000368297 (0.800189) +Outpt time (%) = 0.000332475 (0.722358) +Other time (%) = 0.0387563 (84.2047) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1389,13 +1389,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 33 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 34 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0493942 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0473687 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00657576 (13.3128) +Pair time (%) = 0.00670165 (14.1478) Neigh time (%) = 0 (0) -Comm time (%) = 0.00037092 (0.750938) -Outpt time (%) = 0.000306726 (0.620975) -Other time (%) = 0.0421408 (85.3153) +Comm time (%) = 0.000524163 (1.10656) +Outpt time (%) = 0.000349283 (0.737371) +Other time (%) = 0.0397936 (84.0082) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1429,13 +1429,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 34 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 35 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0496204 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.046108 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00668854 (13.4794) +Pair time (%) = 0.00654757 (14.2005) Neigh time (%) = 0 (0) -Comm time (%) = 0.000457525 (0.92205) -Outpt time (%) = 0.000322819 (0.650576) -Other time (%) = 0.0421516 (84.948) +Comm time (%) = 0.000339448 (0.736203) +Outpt time (%) = 0.000317812 (0.689277) +Other time (%) = 0.0389032 (84.374) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1469,13 +1469,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 35 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 36 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.207456 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0488273 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.046747 (22.5334) +Pair time (%) = 0.00661004 (13.5376) Neigh time (%) = 0 (0) -Comm time (%) = 0.0208657 (10.0579) -Outpt time (%) = 0.000226021 (0.108949) -Other time (%) = 0.139618 (67.2998) +Comm time (%) = 0.000516057 (1.0569) +Outpt time (%) = 0.000327706 (0.671154) +Other time (%) = 0.0413735 (84.7344) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1509,13 +1509,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 36 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 37 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.280093 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0482109 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0543582 (19.4072) +Pair time (%) = 0.00662351 (13.7386) Neigh time (%) = 0 (0) -Comm time (%) = 0.0733205 (26.1772) -Outpt time (%) = 0.0481269 (17.1825) -Other time (%) = 0.104288 (37.2332) +Comm time (%) = 0.00036943 (0.766279) +Outpt time (%) = 0.000328839 (0.682085) +Other time (%) = 0.0408891 (84.813) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1549,13 +1549,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 37 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 38 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0532775 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0471065 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00673932 (12.6495) +Pair time (%) = 0.006558 (13.9216) Neigh time (%) = 0 (0) -Comm time (%) = 0.000537395 (1.00867) -Outpt time (%) = 0.000318527 (0.597865) -Other time (%) = 0.0456823 (85.744) +Comm time (%) = 0.000435412 (0.924314) +Outpt time (%) = 0.000320494 (0.680361) +Other time (%) = 0.0397926 (84.4737) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1589,13 +1589,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 38 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 39 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0534188 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0549213 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00669748 (12.5377) +Pair time (%) = 0.00675124 (12.2926) Neigh time (%) = 0 (0) -Comm time (%) = 0.000448167 (0.838969) -Outpt time (%) = 0.000323057 (0.604763) -Other time (%) = 0.0459501 (86.0186) +Comm time (%) = 0.000515997 (0.939521) +Outpt time (%) = 0.00526404 (9.5847) +Other time (%) = 0.04239 (77.1832) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1629,13 +1629,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 39 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 40 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0650671 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0495687 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00943083 (14.494) +Pair time (%) = 0.00669849 (13.5135) Neigh time (%) = 0 (0) -Comm time (%) = 0.0084067 (12.9201) -Outpt time (%) = 0.000323236 (0.496774) -Other time (%) = 0.0469063 (72.0892) +Comm time (%) = 0.000469565 (0.947302) +Outpt time (%) = 0.000340939 (0.68781) +Other time (%) = 0.0420597 (84.8513) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1669,13 +1669,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 40 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 41 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0533485 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0490418 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0067023 (12.5633) +Pair time (%) = 0.0066058 (13.4697) Neigh time (%) = 0 (0) -Comm time (%) = 0.000465155 (0.871917) -Outpt time (%) = 0.000316322 (0.592935) -Other time (%) = 0.0458647 (85.9719) +Comm time (%) = 0.000433326 (0.883584) +Outpt time (%) = 0.000357926 (0.729838) +Other time (%) = 0.0416448 (84.9168) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1709,13 +1709,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 41 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 42 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.053821 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0508096 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00667632 (12.4047) +Pair time (%) = 0.00657028 (12.9312) Neigh time (%) = 0 (0) -Comm time (%) = 0.000430524 (0.799919) -Outpt time (%) = 0.000302613 (0.562258) -Other time (%) = 0.0464115 (86.2331) +Comm time (%) = 0.000399768 (0.786797) +Outpt time (%) = 0.00033778 (0.664795) +Other time (%) = 0.0435017 (85.6172) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1749,13 +1749,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 42 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 43 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.123184 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0507447 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00662261 (5.3762) +Pair time (%) = 0.00655782 (12.9232) Neigh time (%) = 0 (0) -Comm time (%) = 0.0201377 (16.3477) -Outpt time (%) = 0.000317514 (0.257756) -Other time (%) = 0.0961061 (78.0184) +Comm time (%) = 0.000423729 (0.835023) +Outpt time (%) = 0.000360966 (0.711337) +Other time (%) = 0.0434021 (85.5305) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1789,13 +1789,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 43 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 44 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0563125 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0505193 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00683844 (12.1437) +Pair time (%) = 0.00671071 (13.2835) Neigh time (%) = 0 (0) -Comm time (%) = 0.000503361 (0.893871) -Outpt time (%) = 0.000320911 (0.569876) -Other time (%) = 0.0486498 (86.3925) +Comm time (%) = 0.00045383 (0.89833) +Outpt time (%) = 0.000358701 (0.710027) +Other time (%) = 0.042996 (85.1082) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1829,13 +1829,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 44 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 45 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0552663 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0524542 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00674129 (12.1978) +Pair time (%) = 0.006612 (12.6053) Neigh time (%) = 0 (0) -Comm time (%) = 0.000389397 (0.704584) -Outpt time (%) = 0.000321209 (0.581203) -Other time (%) = 0.0478144 (86.5164) +Comm time (%) = 0.000409305 (0.780309) +Outpt time (%) = 0.000383735 (0.731561) +Other time (%) = 0.0450492 (85.8829) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1869,13 +1869,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 45 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 46 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0557265 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0492374 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00687802 (12.3425) +Pair time (%) = 0.00649416 (13.1895) Neigh time (%) = 0 (0) -Comm time (%) = 0.000578701 (1.03847) -Outpt time (%) = 0.00029552 (0.530304) -Other time (%) = 0.0479742 (86.0888) +Comm time (%) = 0.000331461 (0.67319) +Outpt time (%) = 0.000332773 (0.675853) +Other time (%) = 0.042079 (85.4615) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1909,13 +1909,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 46 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 47 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.055882 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0506536 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00682402 (12.2115) +Pair time (%) = 0.00669324 (13.2138) Neigh time (%) = 0 (0) -Comm time (%) = 0.00047332 (0.847) -Outpt time (%) = 0.000325501 (0.582479) -Other time (%) = 0.0482591 (86.359) +Comm time (%) = 0.000456214 (0.900655) +Outpt time (%) = 0.000328243 (0.648015) +Other time (%) = 0.0431759 (85.2376) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1949,13 +1949,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 47 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 48 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0595302 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0503905 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00673079 (11.3065) +Pair time (%) = 0.0066368 (13.1707) Neigh time (%) = 0 (0) -Comm time (%) = 0.000500858 (0.841351) -Outpt time (%) = 0.000322342 (0.541476) -Other time (%) = 0.0519762 (87.3107) +Comm time (%) = 0.000430107 (0.853548) +Outpt time (%) = 0.000324786 (0.644538) +Other time (%) = 0.0429988 (85.3312) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1989,13 +1989,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 48 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 49 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0576805 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0500505 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00688422 (11.9351) +Pair time (%) = 0.00659347 (13.1736) Neigh time (%) = 0 (0) -Comm time (%) = 0.000460625 (0.79858) -Outpt time (%) = 0.000321329 (0.557084) -Other time (%) = 0.0500143 (86.7092) +Comm time (%) = 0.000380039 (0.759312) +Outpt time (%) = 0.000337005 (0.673329) +Other time (%) = 0.04274 (85.3937) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2029,13 +2029,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 49 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 50 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0906075 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0518271 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00924164 (10.1996) +Pair time (%) = 0.00671631 (12.9591) Neigh time (%) = 0 (0) -Comm time (%) = 0.00815338 (8.99857) -Outpt time (%) = 0.000327289 (0.361216) -Other time (%) = 0.0728852 (80.4406) +Comm time (%) = 0.000467718 (0.902457) +Outpt time (%) = 0.000360131 (0.69487) +Other time (%) = 0.044283 (85.4436) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2069,13 +2069,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 50 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 51 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0685455 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0526264 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00928813 (13.5503) +Pair time (%) = 0.00670689 (12.7444) Neigh time (%) = 0 (0) -Comm time (%) = 0.00821632 (11.9867) -Outpt time (%) = 0.000331461 (0.483564) -Other time (%) = 0.0507096 (73.9795) +Comm time (%) = 0.00036931 (0.701759) +Outpt time (%) = 0.000372231 (0.707309) +Other time (%) = 0.0451779 (85.8466) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2109,13 +2109,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 51 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 52 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0672966 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0524865 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00675327 (10.0351) +Pair time (%) = 0.0066576 (12.6844) Neigh time (%) = 0 (0) -Comm time (%) = 0.000452399 (0.672247) -Outpt time (%) = 0.00033772 (0.501838) -Other time (%) = 0.0597532 (88.7908) +Comm time (%) = 0.000452936 (0.862957) +Outpt time (%) = 0.000351846 (0.670356) +Other time (%) = 0.0450241 (85.7823) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2149,13 +2149,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 52 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 53 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0840369 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0540738 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00688875 (8.19729) +Pair time (%) = 0.00665456 (12.3064) Neigh time (%) = 0 (0) -Comm time (%) = 0.00049752 (0.592026) -Outpt time (%) = 0.000298023 (0.354634) -Other time (%) = 0.0763526 (90.8561) +Comm time (%) = 0.000372946 (0.689699) +Outpt time (%) = 0.000340104 (0.628963) +Other time (%) = 0.0467062 (86.3749) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2189,13 +2189,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 53 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 54 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0834497 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0548586 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00687099 (8.23368) +Pair time (%) = 0.00666082 (12.1418) Neigh time (%) = 0 (0) -Comm time (%) = 0.000444531 (0.532694) -Outpt time (%) = 0.000349104 (0.418341) -Other time (%) = 0.0757851 (90.8153) +Comm time (%) = 0.000418544 (0.762951) +Outpt time (%) = 0.000342011 (0.623442) +Other time (%) = 0.0474372 (86.4718) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2229,13 +2229,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 54 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 55 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0620403 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0522921 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00674981 (10.8797) +Pair time (%) = 0.00653929 (12.5053) Neigh time (%) = 0 (0) -Comm time (%) = 0.000441909 (0.712294) -Outpt time (%) = 0.000352502 (0.568182) -Other time (%) = 0.054496 (87.8398) +Comm time (%) = 0.000342727 (0.655408) +Outpt time (%) = 0.000322282 (0.616312) +Other time (%) = 0.0450878 (86.223) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2269,13 +2269,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 55 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 56 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0593352 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.053045 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00668448 (11.2656) +Pair time (%) = 0.00649953 (12.2529) Neigh time (%) = 0 (0) -Comm time (%) = 0.000445485 (0.750794) -Outpt time (%) = 0.000361979 (0.610057) -Other time (%) = 0.0518433 (87.3735) +Comm time (%) = 0.000308335 (0.581271) +Outpt time (%) = 0.000325024 (0.612733) +Other time (%) = 0.0459121 (86.5531) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2309,13 +2309,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 56 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 57 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0569044 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0528077 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00685525 (12.047) +Pair time (%) = 0.0065245 (12.3552) Neigh time (%) = 0 (0) -Comm time (%) = 0.000565052 (0.992984) -Outpt time (%) = 0.000325263 (0.571594) -Other time (%) = 0.0491589 (86.3885) +Comm time (%) = 0.000353277 (0.668987) +Outpt time (%) = 0.000313759 (0.594153) +Other time (%) = 0.0456162 (86.3817) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2349,13 +2349,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 57 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 58 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0591496 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0526786 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00692374 (11.7055) +Pair time (%) = 0.00652826 (12.3926) Neigh time (%) = 0 (0) -Comm time (%) = 0.000492573 (0.832757) -Outpt time (%) = 0.000303745 (0.51352) -Other time (%) = 0.0514296 (86.9483) +Comm time (%) = 0.000332415 (0.631025) +Outpt time (%) = 0.000316858 (0.601494) +Other time (%) = 0.0455011 (86.3749) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2389,13 +2389,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 58 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 59 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0582783 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0535012 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00673443 (11.5556) +Pair time (%) = 0.00652122 (12.1889) Neigh time (%) = 0 (0) -Comm time (%) = 0.000434399 (0.745386) -Outpt time (%) = 0.000304341 (0.52222) -Other time (%) = 0.0508052 (87.1768) +Comm time (%) = 0.000347257 (0.649063) +Outpt time (%) = 0.000323713 (0.605057) +Other time (%) = 0.046309 (86.5569) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2429,13 +2429,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 59 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 60 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0583085 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0536864 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0067125 (11.512) +Pair time (%) = 0.00665629 (12.3985) Neigh time (%) = 0 (0) -Comm time (%) = 0.000517726 (0.887908) -Outpt time (%) = 0.000351787 (0.60332) -Other time (%) = 0.0507265 (86.9967) +Comm time (%) = 0.000488102 (0.909173) +Outpt time (%) = 0.000350952 (0.653707) +Other time (%) = 0.0461911 (86.0387) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/hardy/eam_unistrain_cell.screen b/examples/USER/atc/hardy/eam_unistrain_cell.screen index 7cd79033ac..7fad9ae3d8 100644 --- a/examples/USER/atc/hardy/eam_unistrain_cell.screen +++ b/examples/USER/atc/hardy/eam_unistrain_cell.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845) 4 by 1 by 1 MPI processor grid @@ -15,13 +15,13 @@ Memory usage per processor = 34.3603 Mbytes Step PotEng KinEng Press Lx Ly Lz 0 -17256.022 0 -2117.8338 130.14 21.69 21.69 1 -17256.022 0 -2117.8338 130.14 21.69 21.69 -Loop time of 0.00486892 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.00502104 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.00440049 (90.3791) +Pair time (%) = 0.00451404 (89.9025) Neigh time (%) = 0 (0) -Comm time (%) = 0.000344336 (7.07212) -Outpt time (%) = 6.44922e-05 (1.32457) -Other time (%) = 5.96046e-05 (1.22418) +Comm time (%) = 0.000368595 (7.34102) +Outpt time (%) = 7.65324e-05 (1.52423) +Other time (%) = 6.18696e-05 (1.23221) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -48,13 +48,13 @@ Step PotEng KinEng Press Lx Ly Lz 1 -17252.771 0 -14787.592 130.14 21.69 21.69 ATC: Warning: Using native lammps partitioning 2 -17252.771 0 -14787.592 130.14 21.69 21.69 -Loop time of 0.053836 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.0564872 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.00455517 (8.46118) +Pair time (%) = 0.00467855 (8.28249) Neigh time (%) = 0 (0) -Comm time (%) = 0.000409961 (0.761499) -Outpt time (%) = 0.00079298 (1.47295) -Other time (%) = 0.0480779 (89.3044) +Comm time (%) = 0.000373602 (0.661392) +Outpt time (%) = 0.000627637 (1.11111) +Other time (%) = 0.0508074 (89.945) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/hardy/eam_unistrain_mesh.screen b/examples/USER/atc/hardy/eam_unistrain_mesh.screen index 9b8b63e023..aaaebaf74b 100644 --- a/examples/USER/atc/hardy/eam_unistrain_mesh.screen +++ b/examples/USER/atc/hardy/eam_unistrain_mesh.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) log eam_unistrain_mesh units metal atom_style atomic @@ -54,13 +54,13 @@ Memory usage per processor = 22.0758 Mbytes Step PotEng KinEng Press Lx Ly Lz 0 -17256.022 0 -2117.8338 130.14 21.69 21.69 1 -17256.022 0 -2117.8338 130.14 21.69 21.69 -Loop time of 0.00511128 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.00502497 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.00451702 (88.3736) +Pair time (%) = 0.00446779 (88.9117) Neigh time (%) = 0 (0) -Comm time (%) = 0.000400841 (7.84229) -Outpt time (%) = 0.000124276 (2.4314) -Other time (%) = 6.91414e-05 (1.35272) +Comm time (%) = 0.000370204 (7.3673) +Outpt time (%) = 0.000114799 (2.28456) +Other time (%) = 7.21812e-05 (1.43645) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -88,13 +88,13 @@ Memory usage per processor = 22.0758 Mbytes Step PotEng KinEng Press Lx Ly Lz 1 -17252.771 0 -14787.592 130.14 21.69 21.69 2 -17252.771 0 -14787.592 130.14 21.69 21.69 -Loop time of 0.0579658 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.0613153 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.00471705 (8.13765) +Pair time (%) = 0.00466156 (7.60261) Neigh time (%) = 0 (0) -Comm time (%) = 0.000402808 (0.694907) -Outpt time (%) = 0.000776231 (1.33912) -Other time (%) = 0.0520697 (89.8283) +Comm time (%) = 0.000404179 (0.659181) +Outpt time (%) = 0.00141346 (2.30524) +Other time (%) = 0.0548361 (89.433) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/hardy/eam_unistrain_qcylinder.screen b/examples/USER/atc/hardy/eam_unistrain_qcylinder.screen index 8e47ee2ad4..0ae5d4d9a2 100644 --- a/examples/USER/atc/hardy/eam_unistrain_qcylinder.screen +++ b/examples/USER/atc/hardy/eam_unistrain_qcylinder.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845) 4 by 1 by 1 MPI processor grid @@ -14,13 +14,13 @@ Memory usage per processor = 34.3603 Mbytes Step PotEng KinEng Press Lx Ly Lz 0 -17256.022 0 -2117.8338 130.14 21.69 21.69 1 -17256.022 0 -2117.8338 130.14 21.69 21.69 -Loop time of 0.00551647 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.004924 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.00476754 (86.4237) +Pair time (%) = 0.00442356 (89.8367) Neigh time (%) = 0 (0) -Comm time (%) = 0.000569284 (10.3197) -Outpt time (%) = 8.40425e-05 (1.52348) -Other time (%) = 9.56059e-05 (1.7331) +Comm time (%) = 0.00033915 (6.8877) +Outpt time (%) = 8.29101e-05 (1.6838) +Other time (%) = 7.83801e-05 (1.5918) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -45,13 +45,13 @@ Memory usage per processor = 34.3603 Mbytes Step PotEng KinEng Press Lx Ly Lz 1 -17252.771 0 -14787.592 130.14 21.69 21.69 2 -17252.771 0 -14787.592 130.14 21.69 21.69 -Loop time of 0.0597277 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.0577895 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.00471479 (7.8938) +Pair time (%) = 0.00456053 (7.89162) Neigh time (%) = 0 (0) -Comm time (%) = 0.000394642 (0.660736) -Outpt time (%) = 0.000629723 (1.05432) -Other time (%) = 0.0539886 (90.3911) +Comm time (%) = 0.00036943 (0.639268) +Outpt time (%) = 0.000626504 (1.08411) +Other time (%) = 0.052233 (90.385) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/hardy/eam_unistrain_qsphere.screen b/examples/USER/atc/hardy/eam_unistrain_qsphere.screen index 8ced5a0de8..f9c7532e89 100644 --- a/examples/USER/atc/hardy/eam_unistrain_qsphere.screen +++ b/examples/USER/atc/hardy/eam_unistrain_qsphere.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845) 4 by 1 by 1 MPI processor grid @@ -14,13 +14,13 @@ Memory usage per processor = 12.3855 Mbytes Step PotEng KinEng Press Lx Ly Lz 0 -17256.022 0 -2117.8338 130.14 21.69 21.69 1 -17256.022 0 -2117.8338 130.14 21.69 21.69 -Loop time of 0.0049392 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.00503403 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.00447571 (90.6162) +Pair time (%) = 0.00445276 (88.4533) Neigh time (%) = 0 (0) -Comm time (%) = 0.000346839 (7.02218) -Outpt time (%) = 5.78165e-05 (1.17056) -Other time (%) = 5.88298e-05 (1.19108) +Comm time (%) = 0.000399053 (7.92711) +Outpt time (%) = 8.45194e-05 (1.67896) +Other time (%) = 9.7692e-05 (1.94063) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -45,13 +45,13 @@ Memory usage per processor = 12.3855 Mbytes Step PotEng KinEng Press Lx Ly Lz 1 -17252.771 0 -14787.592 130.14 21.69 21.69 2 -17252.771 0 -14787.592 130.14 21.69 21.69 -Loop time of 0.114901 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.0662282 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.00467449 (4.06829) +Pair time (%) = 0.00455725 (6.88113) Neigh time (%) = 0 (0) -Comm time (%) = 0.00037092 (0.322817) -Outpt time (%) = 0.00064671 (0.562842) -Other time (%) = 0.109209 (95.0461) +Comm time (%) = 0.000357509 (0.539813) +Outpt time (%) = 0.000589728 (0.890449) +Other time (%) = 0.0607237 (91.6886) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/hardy/eam_unistrain_step.screen b/examples/USER/atc/hardy/eam_unistrain_step.screen index 7cf7cab0e9..db0699732f 100644 --- a/examples/USER/atc/hardy/eam_unistrain_step.screen +++ b/examples/USER/atc/hardy/eam_unistrain_step.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal atom_style atomic # create domain @@ -53,13 +53,13 @@ Memory usage per processor = 34.3603 Mbytes Step PotEng KinEng Press Lx Ly Lz 0 -17256.022 0 -2117.8338 130.14 21.69 21.69 1 -17256.022 0 -2117.8338 130.14 21.69 21.69 -Loop time of 0.00481725 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.00491542 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.00438052 (90.9342) +Pair time (%) = 0.00442022 (89.9257) Neigh time (%) = 0 (0) -Comm time (%) = 0.00031966 (6.63573) -Outpt time (%) = 4.99487e-05 (1.03687) -Other time (%) = 6.71148e-05 (1.39322) +Comm time (%) = 0.000348747 (7.09496) +Outpt time (%) = 6.56247e-05 (1.33508) +Other time (%) = 8.08239e-05 (1.64429) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -87,13 +87,13 @@ Memory usage per processor = 34.3603 Mbytes Step PotEng KinEng Press Lx Ly Lz 1 -17252.771 0 -14787.592 130.14 21.69 21.69 2 -17252.771 0 -14787.592 130.14 21.69 21.69 -Loop time of 0.0587208 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.0609433 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.00456274 (7.77022) +Pair time (%) = 0.00458765 (7.52773) Neigh time (%) = 0 (0) -Comm time (%) = 0.000354826 (0.60426) -Outpt time (%) = 0.000666022 (1.13422) -Other time (%) = 0.0531372 (90.4913) +Comm time (%) = 0.000336945 (0.552883) +Outpt time (%) = 0.000727952 (1.19447) +Other time (%) = 0.0552908 (90.7249) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/hardy/eam_volume_stretch.screen b/examples/USER/atc/hardy/eam_volume_stretch.screen index 827ad7e128..66a0b2561c 100644 --- a/examples/USER/atc/hardy/eam_volume_stretch.screen +++ b/examples/USER/atc/hardy/eam_volume_stretch.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal atom_style atomic # create domain @@ -53,13 +53,13 @@ Memory usage per processor = 20.2625 Mbytes Step PotEng KinEng Press Lx Ly Lz 0 -3058.56 0 -0.027860375 21.69 21.69 21.69 1 -3058.56 0 -0.027860375 21.69 21.69 21.69 -Loop time of 0.00129426 on 4 procs for 1 steps with 864 atoms +Loop time of 0.00117427 on 4 procs for 1 steps with 864 atoms -Pair time (%) = 0.0009619 (74.3207) +Pair time (%) = 0.000917137 (78.1026) Neigh time (%) = 0 (0) -Comm time (%) = 0.000248253 (19.1812) -Outpt time (%) = 3.8445e-05 (2.97043) -Other time (%) = 4.56572e-05 (3.52768) +Comm time (%) = 0.000172377 (14.6795) +Outpt time (%) = 3.82662e-05 (3.25872) +Other time (%) = 4.64916e-05 (3.95919) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -91,13 +91,13 @@ Memory usage per processor = 20.2625 Mbytes Step PotEng KinEng Press Lx Ly Lz 1 -3058.5204 0 -4126.8763 21.71169 21.71169 21.71169 2 -3058.5204 0 -4126.8763 21.71169 21.71169 21.71169 -Loop time of 0.0188255 on 4 procs for 1 steps with 864 atoms +Loop time of 0.018849 on 4 procs for 1 steps with 864 atoms -Pair time (%) = 0.000899851 (4.77997) +Pair time (%) = 0.000905097 (4.80184) Neigh time (%) = 0 (0) -Comm time (%) = 0.000145733 (0.774129) -Outpt time (%) = 0.000421047 (2.23658) -Other time (%) = 0.0173588 (92.2093) +Comm time (%) = 0.000151515 (0.803838) +Outpt time (%) = 0.000442207 (2.34605) +Other time (%) = 0.0173501 (92.0483) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/hardy/eshelby_static.screen b/examples/USER/atc/hardy/eshelby_static.screen index eb7ad97485..caba44cb12 100644 --- a/examples/USER/atc/hardy/eshelby_static.screen +++ b/examples/USER/atc/hardy/eshelby_static.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) log eshelby_static.log units metal dimension 3 @@ -83,7 +83,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 200 0 -18804.05511297479 -129.61922 -5.3396542e-11 3.7182177e-11 1.0315588e-13 210 0 -18804.05511297483 -129.61922 -7.4321343e-12 3.6389846e-12 1.5270715e-13 217 0 -18804.05511297483 -129.61922 -8.7495582e-13 -9.0918848e-13 -1.5813771e-13 -Loop time of 1.16715 on 4 procs for 217 steps with 4800 atoms +Loop time of 1.27546 on 4 procs for 217 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -94,11 +94,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.98176e-13 Iterations, force evaluations = 217 434 -Pair time (%) = 1.05167 (90.1064) +Pair time (%) = 1.07709 (84.4473) Neigh time (%) = 0 (0) -Comm time (%) = 0.0732273 (6.27405) -Outpt time (%) = 0.00214869 (0.184098) -Other time (%) = 0.0400968 (3.43546) +Comm time (%) = 0.15181 (11.9023) +Outpt time (%) = 0.00254393 (0.199451) +Other time (%) = 0.0440157 (3.45096) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -181,13 +181,13 @@ Memory usage per processor = 23.6491 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 0 0 -18804.05511297483 -129.61922 -8.7410388e-13 -9.0953256e-13 -1.5920078e-13 1 0 -18804.05511297483 -129.61922 -8.7410388e-13 -9.0953256e-13 -1.5920078e-13 -Loop time of 0.114149 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.109182 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00274754 (2.40698) +Pair time (%) = 0.00274354 (2.51282) Neigh time (%) = 0 (0) -Comm time (%) = 0.000427723 (0.374706) -Outpt time (%) = 0.00027442 (0.240405) -Other time (%) = 0.110699 (96.9779) +Comm time (%) = 0.000295699 (0.270831) +Outpt time (%) = 0.000140786 (0.128947) +Other time (%) = 0.106002 (97.0874) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -255,7 +255,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 230 0 -18796.6849059705 -25528.746 -9.2570447e-12 -6.5234379e-11 -5.6801785e-14 240 0 -18796.68490597055 -25528.746 -1.9896646e-11 3.3817194e-11 9.6343072e-14 249 0 -18796.68490597057 -25528.746 3.4677051e-13 6.539951e-12 -8.5036145e-15 -Loop time of 1.30962 on 4 procs for 248 steps with 4800 atoms +Loop time of 1.39495 on 4 procs for 248 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -266,11 +266,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.01235e-13 Iterations, force evaluations = 248 496 -Pair time (%) = 1.15282 (88.0268) +Pair time (%) = 1.1792 (84.5339) Neigh time (%) = 0 (0) -Comm time (%) = 0.102404 (7.8194) -Outpt time (%) = 0.00298178 (0.227683) -Other time (%) = 0.0514166 (3.92608) +Comm time (%) = 0.160825 (11.5291) +Outpt time (%) = 0.0029304 (0.210073) +Other time (%) = 0.0519891 (3.72697) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -293,13 +293,13 @@ Memory usage per processor = 23.6491 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 249 0 -18796.68490597057 -25528.746 3.4668762e-13 6.5399934e-12 -9.027501e-15 250 0 -18796.68490597057 -25528.746 3.4668762e-13 6.5399934e-12 -9.027501e-15 -Loop time of 0.119521 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.118351 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00262427 (2.19566) +Pair time (%) = 0.0027042 (2.2849) Neigh time (%) = 0 (0) -Comm time (%) = 0.000515223 (0.431073) -Outpt time (%) = 0.00690067 (5.77361) -Other time (%) = 0.109481 (91.5997) +Comm time (%) = 0.000363529 (0.307162) +Outpt time (%) = 0.00698376 (5.90089) +Other time (%) = 0.108299 (91.507) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -359,7 +359,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 490 0 -18775.19753261282 -48655.305 -2.1050048e-11 2.8067392e-11 6.9531186e-14 500 0 -18775.19753261291 -48655.305 -1.3303657e-12 1.0812714e-11 -3.0850322e-14 502 0 -18775.19753261292 -48655.305 -2.2029077e-12 8.0001559e-12 7.7080703e-14 -Loop time of 1.31105 on 4 procs for 252 steps with 4800 atoms +Loop time of 1.40186 on 4 procs for 252 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -370,11 +370,11 @@ Minimization stats: Final line search alpha, max atom move = 1 3.90715e-13 Iterations, force evaluations = 252 504 -Pair time (%) = 1.15315 (87.9566) +Pair time (%) = 1.18083 (84.233) Neigh time (%) = 0 (0) -Comm time (%) = 0.103068 (7.86152) -Outpt time (%) = 0.00301415 (0.229903) -Other time (%) = 0.0518126 (3.952) +Comm time (%) = 0.165018 (11.7713) +Outpt time (%) = 0.00300181 (0.21413) +Other time (%) = 0.0530118 (3.78153) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -397,13 +397,13 @@ Memory usage per processor = 23.6491 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 502 0 -18775.19753261291 -48655.305 -2.2034903e-12 7.9996871e-12 7.6945395e-14 503 0 -18775.19753261291 -48655.305 -2.2034903e-12 7.9996871e-12 7.6945395e-14 -Loop time of 0.120417 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.11497 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00255424 (2.12116) +Pair time (%) = 0.00261748 (2.27666) Neigh time (%) = 0 (0) -Comm time (%) = 0.00160563 (1.33339) -Outpt time (%) = 0.00703281 (5.84037) -Other time (%) = 0.109224 (90.7051) +Comm time (%) = 0.000340104 (0.295819) +Outpt time (%) = 0.00708228 (6.1601) +Other time (%) = 0.10493 (91.2674) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -465,7 +465,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 760 0 -18740.66696866212 -69632.296 -9.0617494e-12 1.2776108e-11 1.2775718e-13 770 0 -18740.66696866213 -69632.296 -2.5180353e-12 -1.8959756e-12 2.3569688e-14 772 0 -18740.66696866214 -69632.296 -5.2109265e-12 -1.9328798e-12 -1.1258355e-14 -Loop time of 1.78687 on 4 procs for 269 steps with 4800 atoms +Loop time of 1.49037 on 4 procs for 269 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -476,11 +476,11 @@ Minimization stats: Final line search alpha, max atom move = 1 3.96302e-13 Iterations, force evaluations = 269 538 -Pair time (%) = 1.308 (73.2007) +Pair time (%) = 1.25408 (84.1454) Neigh time (%) = 0 (0) -Comm time (%) = 0.406331 (22.7398) -Outpt time (%) = 0.00322163 (0.180294) -Other time (%) = 0.0693157 (3.87917) +Comm time (%) = 0.175615 (11.7832) +Outpt time (%) = 0.003214 (0.215651) +Other time (%) = 0.0574645 (3.85571) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -503,13 +503,13 @@ Memory usage per processor = 23.6491 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 772 0 -18740.66696866215 -69632.296 -5.2107068e-12 -1.9333735e-12 -1.0859369e-14 773 0 -18740.66696866215 -69632.296 -5.2107068e-12 -1.9333735e-12 -1.0859369e-14 -Loop time of 0.137593 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.113133 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00262225 (1.9058) +Pair time (%) = 0.00256819 (2.27005) Neigh time (%) = 0 (0) -Comm time (%) = 0.00057441 (0.417471) -Outpt time (%) = 0.0070377 (5.11488) -Other time (%) = 0.127358 (92.5618) +Comm time (%) = 0.000352561 (0.311633) +Outpt time (%) = 0.00667012 (5.8958) +Other time (%) = 0.103543 (91.5225) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -570,7 +570,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 1020 0 -18694.13500038753 -88564.203 -3.0206456e-11 -1.5138533e-11 -1.6674162e-14 1030 0 -18694.13500038753 -88564.203 1.507389e-12 1.1376859e-11 -6.9095771e-14 1032 0 -18694.13500038751 -88564.203 1.2597073e-12 1.0879965e-11 3.8890766e-14 -Loop time of 1.35699 on 4 procs for 259 steps with 4800 atoms +Loop time of 1.42236 on 4 procs for 259 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -581,11 +581,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.11711e-13 Iterations, force evaluations = 259 518 -Pair time (%) = 1.17624 (86.6803) +Pair time (%) = 1.2017 (84.4863) Neigh time (%) = 0 (0) -Comm time (%) = 0.103688 (7.64106) -Outpt time (%) = 0.0036146 (0.26637) -Other time (%) = 0.0734441 (5.41229) +Comm time (%) = 0.163798 (11.5159) +Outpt time (%) = 0.00298786 (0.210063) +Other time (%) = 0.0538747 (3.78769) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -608,13 +608,13 @@ Memory usage per processor = 23.6491 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 1032 0 -18694.13500038751 -88564.203 1.2597022e-12 1.0880291e-11 3.8668721e-14 1033 0 -18694.13500038751 -88564.203 1.2597022e-12 1.0880291e-11 3.8668721e-14 -Loop time of 0.457652 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.106807 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00257695 (0.56308) +Pair time (%) = 0.00251204 (2.35195) Neigh time (%) = 0 (0) -Comm time (%) = 0.000605166 (0.132233) -Outpt time (%) = 0.0293961 (6.42325) -Other time (%) = 0.425074 (92.8814) +Comm time (%) = 0.000287771 (0.269432) +Outpt time (%) = 0.00684601 (6.40972) +Other time (%) = 0.0971609 (90.9689) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -676,7 +676,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 1290 0 -18636.61338120518 -105565.49 -2.2122047e-11 -7.9136919e-12 -9.8118562e-14 1300 0 -18636.61338120521 -105565.49 1.081791e-11 1.3057743e-11 1.0332013e-14 1305 0 -18636.61338120521 -105565.49 5.0637371e-12 8.1071121e-12 -3.3531337e-14 -Loop time of 1.40277 on 4 procs for 272 steps with 4800 atoms +Loop time of 1.49288 on 4 procs for 272 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -687,11 +687,11 @@ Minimization stats: Final line search alpha, max atom move = 1 3.94851e-13 Iterations, force evaluations = 272 544 -Pair time (%) = 1.2299 (87.6766) +Pair time (%) = 1.2585 (84.2998) Neigh time (%) = 0 (0) -Comm time (%) = 0.104265 (7.43282) -Outpt time (%) = 0.00368553 (0.262733) -Other time (%) = 0.0649183 (4.62788) +Comm time (%) = 0.178499 (11.9567) +Outpt time (%) = 0.00285649 (0.191341) +Other time (%) = 0.0530302 (3.5522) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -714,13 +714,13 @@ Memory usage per processor = 23.6491 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 1305 0 -18636.61338120522 -105565.49 5.0642547e-12 8.1072881e-12 -3.333011e-14 1306 0 -18636.61338120522 -105565.49 5.0642547e-12 8.1072881e-12 -3.333011e-14 -Loop time of 0.129979 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.107637 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00255054 (1.96228) +Pair time (%) = 0.00256181 (2.38003) Neigh time (%) = 0 (0) -Comm time (%) = 0.000534117 (0.410927) -Outpt time (%) = 0.00710601 (5.46705) -Other time (%) = 0.119788 (92.1597) +Comm time (%) = 0.000280023 (0.260154) +Outpt time (%) = 0.00679702 (6.31473) +Other time (%) = 0.0979986 (91.0451) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -782,7 +782,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 1560 0 -18569.08790547055 -120696.2 -3.19902e-11 9.1507895e-12 1.8244087e-14 1570 0 -18569.08790547052 -120696.2 -1.7156297e-11 4.6740893e-12 3.5214887e-16 1575 0 -18569.08790547054 -120696.2 -5.0504343e-12 -3.9081775e-13 6.7177167e-14 -Loop time of 1.61307 on 4 procs for 269 steps with 4800 atoms +Loop time of 1.43415 on 4 procs for 269 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -793,11 +793,11 @@ Minimization stats: Final line search alpha, max atom move = 1 5.2689e-13 Iterations, force evaluations = 269 538 -Pair time (%) = 1.27138 (78.8172) +Pair time (%) = 1.23067 (85.8117) Neigh time (%) = 0 (0) -Comm time (%) = 0.277261 (17.1884) -Outpt time (%) = 0.00312173 (0.193528) -Other time (%) = 0.0613106 (3.80087) +Comm time (%) = 0.152007 (10.599) +Outpt time (%) = 0.00275606 (0.192173) +Other time (%) = 0.04872 (3.39712) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -820,13 +820,13 @@ Memory usage per processor = 23.6491 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 1575 0 -18569.08790547054 -120696.2 -5.0503339e-12 -3.9139805e-13 6.7683706e-14 1576 0 -18569.08790547054 -120696.2 -5.0503339e-12 -3.9139805e-13 6.7683706e-14 -Loop time of 0.124796 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.1097 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00253898 (2.0345) +Pair time (%) = 0.00253296 (2.309) Neigh time (%) = 0 (0) -Comm time (%) = 0.000391245 (0.313508) -Outpt time (%) = 0.00686473 (5.50076) -Other time (%) = 0.115001 (92.1512) +Comm time (%) = 0.000263989 (0.240647) +Outpt time (%) = 0.0067783 (6.17896) +Other time (%) = 0.100124 (91.2714) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -890,7 +890,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 1850 0 -18492.54791413184 -133967.22 -5.6782406e-12 1.2649759e-13 -1.0939426e-13 1860 0 -18492.54791413187 -133967.22 -1.9471408e-12 3.263459e-12 1.1285244e-14 1867 0 -18492.54791413186 -133967.22 6.9845188e-13 6.5521008e-12 -1.1701317e-13 -Loop time of 1.51145 on 4 procs for 291 steps with 4800 atoms +Loop time of 1.57683 on 4 procs for 291 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -901,11 +901,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.5029e-13 Iterations, force evaluations = 291 582 -Pair time (%) = 1.31653 (87.1043) +Pair time (%) = 1.34179 (85.0939) Neigh time (%) = 0 (0) -Comm time (%) = 0.124907 (8.2641) -Outpt time (%) = 0.00342119 (0.226352) -Other time (%) = 0.0665836 (4.40529) +Comm time (%) = 0.178335 (11.3097) +Outpt time (%) = 0.00331348 (0.210136) +Other time (%) = 0.053396 (3.38629) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -928,13 +928,13 @@ Memory usage per processor = 23.6491 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 1867 0 -18492.54791413186 -133967.22 6.9777732e-13 6.551863e-12 -1.1686745e-13 1868 0 -18492.54791413186 -133967.22 6.9777732e-13 6.551863e-12 -1.1686745e-13 -Loop time of 0.156745 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.110071 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00505275 (3.22355) +Pair time (%) = 0.00254023 (2.30781) Neigh time (%) = 0 (0) -Comm time (%) = 0.00775921 (4.95022) -Outpt time (%) = 0.00659895 (4.21) -Other time (%) = 0.137334 (87.6162) +Comm time (%) = 0.000335038 (0.304383) +Outpt time (%) = 0.00693858 (6.30372) +Other time (%) = 0.100257 (91.0841) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1026,7 +1026,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 2420 0 -18544.58502109054 -1016.0246 2.8651381e-12 8.1466436e-12 1.5645645e-13 2430 0 -18544.58502109047 -1016.0246 9.2212618e-13 -1.7898741e-13 9.6594607e-14 2432 0 -18544.58502109047 -1016.0246 -2.5384753e-13 1.381581e-12 7.1834899e-15 -Loop time of 4.28124 on 4 procs for 564 steps with 4800 atoms +Loop time of 3.30796 on 4 procs for 564 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -1037,11 +1037,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.51583e-13 Iterations, force evaluations = 564 1082 -Pair time (%) = 2.60127 (60.7596) -Neigh time (%) = 0.250251 (5.8453) -Comm time (%) = 0.934215 (21.8211) -Outpt time (%) = 0.0788047 (1.8407) -Other time (%) = 0.416704 (9.73326) +Pair time (%) = 2.50328 (75.6744) +Neigh time (%) = 0.250084 (7.56007) +Comm time (%) = 0.351172 (10.616) +Outpt time (%) = 0.00615633 (0.186107) +Other time (%) = 0.197269 (5.96346) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1064,13 +1064,13 @@ Memory usage per processor = 23.6491 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 2432 0 -18544.58502109047 -1016.0246 -2.5329791e-13 1.381277e-12 7.3534928e-15 2433 0 -18544.58502109047 -1016.0246 -2.5329791e-13 1.381277e-12 7.3534928e-15 -Loop time of 0.139785 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.126103 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00260758 (1.86542) +Pair time (%) = 0.00260401 (2.06499) Neigh time (%) = 0 (0) -Comm time (%) = 0.00031364 (0.224373) -Outpt time (%) = 0.00634629 (4.54003) -Other time (%) = 0.130518 (93.3702) +Comm time (%) = 0.000249207 (0.197622) +Outpt time (%) = 0.00627953 (4.97968) +Other time (%) = 0.11697 (92.7577) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1119,7 +1119,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 2560 0 -18544.58502109056 -1008.4423 1.7819469e-13 1.3868038e-11 6.517703e-14 2570 0 -18544.58502109044 -1008.4423 1.4870776e-12 -1.2270293e-11 9.0609811e-14 2575 0 -18544.58502109047 -1008.4423 -2.3857825e-13 1.0195675e-11 6.0073474e-15 -Loop time of 0.72593 on 4 procs for 142 steps with 4800 atoms +Loop time of 0.76043 on 4 procs for 142 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -1130,11 +1130,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.36984e-13 Iterations, force evaluations = 142 284 -Pair time (%) = 0.650578 (89.6199) +Pair time (%) = 0.658718 (86.6244) Neigh time (%) = 0 (0) -Comm time (%) = 0.046019 (6.33932) -Outpt time (%) = 0.00151873 (0.209211) -Other time (%) = 0.0278145 (3.83157) +Comm time (%) = 0.0750958 (9.87544) +Outpt time (%) = 0.00137353 (0.180625) +Other time (%) = 0.0252423 (3.31948) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1157,13 +1157,13 @@ Memory usage per processor = 23.6498 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 2575 0 -18544.58502109042 -1008.4423 -2.3877189e-13 1.0195595e-11 6.0385724e-15 2576 0 -18544.58502109042 -1008.4423 -2.3877189e-13 1.0195595e-11 6.0385724e-15 -Loop time of 0.141652 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.127931 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00262952 (1.85633) +Pair time (%) = 0.00263089 (2.0565) Neigh time (%) = 0 (0) -Comm time (%) = 0.000364304 (0.257183) -Outpt time (%) = 0.00615281 (4.34362) -Other time (%) = 0.132505 (93.5429) +Comm time (%) = 0.000318468 (0.248938) +Outpt time (%) = 0.00622201 (4.86358) +Other time (%) = 0.118759 (92.831) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1210,7 +1210,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 2680 0 -18544.58502109152 -1000.9723 -4.3052271e-13 9.7475523e-09 -5.7240497e-13 2690 0 -18544.58502109055 -1000.9724 3.8952735e-14 2.8103179e-10 1.3394841e-12 2700 0 -18544.58502109041 -1000.9724 3.6211563e-13 6.3288004e-12 3.3577308e-14 -Loop time of 0.821119 on 4 procs for 124 steps with 4800 atoms +Loop time of 0.653263 on 4 procs for 124 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -1221,11 +1221,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.28359e-13 Iterations, force evaluations = 124 248 -Pair time (%) = 0.613446 (74.7086) +Pair time (%) = 0.571445 (87.4755) Neigh time (%) = 0 (0) -Comm time (%) = 0.178148 (21.6958) -Outpt time (%) = 0.00134212 (0.16345) -Other time (%) = 0.0281824 (3.4322) +Comm time (%) = 0.05767 (8.82799) +Outpt time (%) = 0.0013926 (0.213176) +Other time (%) = 0.0227555 (3.48336) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1248,13 +1248,13 @@ Memory usage per processor = 23.6498 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 2700 0 -18544.5850210904 -1000.9724 3.6220691e-13 6.3290068e-12 3.3001379e-14 2701 0 -18544.5850210904 -1000.9724 3.6220691e-13 6.3290068e-12 3.3001379e-14 -Loop time of 0.146457 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.127289 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00267941 (1.82949) +Pair time (%) = 0.00261998 (2.05829) Neigh time (%) = 0 (0) -Comm time (%) = 0.000380695 (0.259937) -Outpt time (%) = 0.00587755 (4.01317) -Other time (%) = 0.137519 (93.8974) +Comm time (%) = 0.000262022 (0.205848) +Outpt time (%) = 0.0061515 (4.83269) +Other time (%) = 0.118256 (92.9032) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/hardy/nvt.screen b/examples/USER/atc/hardy/nvt.screen index c4ef7e46be..4c460cb731 100644 --- a/examples/USER/atc/hardy/nvt.screen +++ b/examples/USER/atc/hardy/nvt.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) dimension 3 boundary p p p lattice fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 @@ -69,13 +69,13 @@ Step Temp TotEng KinEng PotEng Press Volume 800 29.876839 -900.32866 44.528592 -944.85725 -587.67852 19421.725 900 29.966977 -899.86769 44.662933 -944.53062 -581.80498 19421.725 1000 29.907621 -901.57887 44.574469 -946.15334 -613.00908 19421.725 -Loop time of 1.48076 on 4 procs for 1000 steps with 500 atoms +Loop time of 1.44902 on 4 procs for 1000 steps with 500 atoms -Pair time (%) = 0.757719 (51.1709) +Pair time (%) = 0.747129 (51.5609) Neigh time (%) = 0 (0) -Comm time (%) = 0.332254 (22.4381) -Outpt time (%) = 0.00243467 (0.16442) -Other time (%) = 0.388352 (26.2265) +Comm time (%) = 0.295985 (20.4265) +Outpt time (%) = 0.00255066 (0.176027) +Other time (%) = 0.403357 (27.8365) Nlocal: 125 ave 129 max 121 min Histogram: 1 0 0 0 0 2 0 0 0 1 diff --git a/examples/USER/atc/mesh/gaussianIC1d_hex.screen b/examples/USER/atc/mesh/gaussianIC1d_hex.screen index 0842cbde20..6cf930c4fc 100644 --- a/examples/USER/atc/mesh/gaussianIC1d_hex.screen +++ b/examples/USER/atc/mesh/gaussianIC1d_hex.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic @@ -85,13 +85,13 @@ Step Temp PotEng AtC[2] AtC[4] 80 17.028137 -6478.0796 0.55504167 20.530699 90 16.865355 -6473.5664 0.41999569 20.372106 100 17.920474 -6481.673 1.6267665 20.219157 -Loop time of 4.94615 on 4 procs for 100 steps with 3456 atoms +Loop time of 4.19774 on 4 procs for 100 steps with 3456 atoms -Pair time (%) = 0.930216 (18.8069) -Neigh time (%) = 0.426528 (8.62344) -Comm time (%) = 0.300557 (6.07658) -Outpt time (%) = 0.00703555 (0.142243) -Other time (%) = 3.28181 (66.3509) +Pair time (%) = 0.896439 (21.3553) +Neigh time (%) = 0.408064 (9.72104) +Comm time (%) = 0.161891 (3.85662) +Outpt time (%) = 0.00701588 (0.167135) +Other time (%) = 2.72433 (64.9) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/mesh/gaussianIC2d_hex.screen b/examples/USER/atc/mesh/gaussianIC2d_hex.screen index b119d04be0..8fcc10fa8f 100644 --- a/examples/USER/atc/mesh/gaussianIC2d_hex.screen +++ b/examples/USER/atc/mesh/gaussianIC2d_hex.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic @@ -116,13 +116,13 @@ Step Temp PotEng AtC[2] AtC[4] 380 9.2908989 -2851.9001 20 22.619065 390 9.2908989 -2852.2299 20 22.619065 400 9.2908989 -2852.6005 20 22.619065 -Loop time of 18.4704 on 4 procs for 400 steps with 1792 atoms +Loop time of 16.0537 on 4 procs for 400 steps with 1792 atoms -Pair time (%) = 1.07522 (5.82131) +Pair time (%) = 1.06738 (6.64882) Neigh time (%) = 0 (0) -Comm time (%) = 0.480759 (2.60287) -Outpt time (%) = 0.00380301 (0.0205898) -Other time (%) = 16.9106 (91.5552) +Comm time (%) = 0.113732 (0.708445) +Outpt time (%) = 0.00429314 (0.0267423) +Other time (%) = 14.8683 (92.616) Nlocal: 448 ave 448 max 448 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -264,13 +264,13 @@ Step Temp PotEng AtC[2] AtC[4] 1380 12.444674 -2883.9691 22.539592 22.343613 1390 12.360208 -2883.6693 22.496432 22.342016 1400 12.266237 -2883.307 22.447301 22.340354 -Loop time of 109.452 on 4 procs for 1000 steps with 1792 atoms +Loop time of 98.8153 on 4 procs for 1000 steps with 1792 atoms -Pair time (%) = 2.82032 (2.57677) -Neigh time (%) = 0.0123123 (0.0112491) -Comm time (%) = 0.870483 (0.795311) -Outpt time (%) = 1.21121 (1.10661) -Other time (%) = 104.538 (95.5101) +Pair time (%) = 2.6955 (2.72782) +Neigh time (%) = 0.012054 (0.0121985) +Comm time (%) = 0.181319 (0.183493) +Outpt time (%) = 0.986294 (0.998119) +Other time (%) = 94.9401 (96.0784) Nlocal: 448 ave 448 max 448 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/mesh/gaussianIC2d_hex20_uniform.screen b/examples/USER/atc/mesh/gaussianIC2d_hex20_uniform.screen index ff42db56e6..852f2a03e9 100644 --- a/examples/USER/atc/mesh/gaussianIC2d_hex20_uniform.screen +++ b/examples/USER/atc/mesh/gaussianIC2d_hex20_uniform.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic @@ -84,13 +84,13 @@ Step Temp PotEng AtC[2] AtC[4] 80 10.015134 -3732.7051 20.022115 21.767782 90 10.008795 -3732.612 20.017899 21.778957 100 10.001827 -3732.5177 20.013234 21.790338 -Loop time of 15.304 on 4 procs for 100 steps with 2304 atoms +Loop time of 11.401 on 4 procs for 100 steps with 2304 atoms -Pair time (%) = 0.365796 (2.3902) +Pair time (%) = 0.342919 (3.0078) Neigh time (%) = 0 (0) -Comm time (%) = 0.266705 (1.74272) -Outpt time (%) = 0.134717 (0.880274) -Other time (%) = 14.5368 (94.9868) +Comm time (%) = 0.0145571 (0.127682) +Outpt time (%) = 0.116064 (1.01801) +Other time (%) = 10.9275 (95.8465) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/mesh/gaussianIC2d_hex27_uniform.screen b/examples/USER/atc/mesh/gaussianIC2d_hex27_uniform.screen index 291ed37f5a..ef1695b469 100644 --- a/examples/USER/atc/mesh/gaussianIC2d_hex27_uniform.screen +++ b/examples/USER/atc/mesh/gaussianIC2d_hex27_uniform.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic @@ -76,13 +76,13 @@ Step Temp PotEng AtC[2] AtC[4] 80 10.020335 -3732.7341 20.045647 21.476176 90 10.015946 -3732.6496 20.047969 21.468622 100 10.011086 -3732.5676 20.049857 21.461569 -Loop time of 15.9294 on 4 procs for 100 steps with 2304 atoms +Loop time of 14.5262 on 4 procs for 100 steps with 2304 atoms -Pair time (%) = 0.349922 (2.19671) +Pair time (%) = 0.342811 (2.35995) Neigh time (%) = 0 (0) -Comm time (%) = 0.0191067 (0.119946) -Outpt time (%) = 0.1896 (1.19025) -Other time (%) = 15.3708 (96.4931) +Comm time (%) = 0.0154111 (0.106092) +Outpt time (%) = 0.190833 (1.31372) +Other time (%) = 13.9771 (96.2202) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/mesh/gaussianIC2d_hex_uniform.screen b/examples/USER/atc/mesh/gaussianIC2d_hex_uniform.screen index 543963544b..65ccfa22c1 100644 --- a/examples/USER/atc/mesh/gaussianIC2d_hex_uniform.screen +++ b/examples/USER/atc/mesh/gaussianIC2d_hex_uniform.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic @@ -35,91 +35,92 @@ fix AtC internal atc two_temperature Ar_ttm.mat ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat ATC: version 2.0 ATC: peratom PE compute created with ID: 3 - ATC: P1, ERROR: mesh file is of unknown type. - ATC: P2, ERROR: mesh file is of unknown type. - ATC: P3, ERROR: mesh file is of unknown type. - ATC: 2 materials defined from Ar_ttm.mat +terminate called after throwing an instance of ' ATC: 2 materials defined from Ar_ttm.mat ATC: creating two_temperature extrinsic model ATC: 2 materials defined from Ar_ttm.mat #fix_modify AtC mesh read gaussianIC2d_hex_uniform.mesh f f p fix_modify AtC mesh read gaussianIC2d_hex_uniform.exo f f p ATC: P0, ERROR: mesh file is of unknown type. +ATC::ATC_Error' +[pharsalus:01254] *** Process received signal *** +[pharsalus:01254] Signal: Aborted (6) +[pharsalus:01254] Signal code: (-6) +[pharsalus:01254] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:01254] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:01254] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:01254] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:01254] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:01254] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:01254] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:01254] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x697000] +[pharsalus:01254] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] +[pharsalus:01254] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] +[pharsalus:01254] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] +[pharsalus:01254] [11] ../../../lmp_openmpi(main+0x49) [0x7af929] +[pharsalus:01254] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:01254] [13] ../../../lmp_openmpi() [0x53b429] +[pharsalus:01254] *** End of error message *** + ATC: P3, ERROR: mesh file is of unknown type. + ATC: P1, ERROR: mesh file is of unknown type. +terminate called after throwing an instance of 'ATC::ATC_Errorterminate called after throwing an instance of 'ATC::ATC_Error' +' +[pharsalus:01257] *** Process received signal *** +[pharsalus:01257] Signal: Aborted (6) +[pharsalus:01257] Signal code: (-6) +[pharsalus:01265] *** Process received signal *** +[pharsalus:01265] Signal: Aborted (6) +[pharsalus:01265] Signal code: (-6) +[pharsalus:01265] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:01265] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:01265] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:01265] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:01265] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:01265] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:01265] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:01265] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x697000] +[pharsalus:01265] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] +[pharsalus:01265] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] +[pharsalus:01265] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] +[pharsalus:01265] [11] ../../../lmp_openmpi(main+0x49) [0x7af929] +[pharsalus:01265] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:01265] [13] ../../../lmp_openmpi() [0x53b429] +[pharsalus:01265] *** End of error message *** + ATC: P2, ERROR: mesh file is of unknown type. terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:33367] *** Process received signal *** -[pharsalus:33367] Signal: Aborted (6) -[pharsalus:33367] Signal code: (-6) -terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:33356] *** Process received signal *** -[pharsalus:33356] Signal: Aborted (6) -[pharsalus:33356] Signal code: (-6) -terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:33359] *** Process received signal *** -[pharsalus:33359] Signal: Aborted (6) -[pharsalus:33359] Signal code: (-6) -terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:33363] *** Process received signal *** -[pharsalus:33363] Signal: Aborted (6) -[pharsalus:33363] Signal code: (-6) -[pharsalus:33367] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:33367] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:33367] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:33367] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:33367] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:33367] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:33367] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:33367] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x694a60] -[pharsalus:33367] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bcc29] -[pharsalus:33367] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79e68b] -[pharsalus:33367] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] -[pharsalus:33367] [11] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] -[pharsalus:33367] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:33367] [13] ../../../lmp_openmpi() [0x53a009] -[pharsalus:33367] *** End of error message *** -[pharsalus:33356] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:33356] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:33356] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:33356] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:33356] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:33356] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:33356] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:33356] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x694a60] -[pharsalus:33356] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bcc29] -[pharsalus:33356] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79e68b] -[pharsalus:33356] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] -[pharsalus:33356] [11] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] -[pharsalus:33356] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:33356] [13] ../../../lmp_openmpi() [0x53a009] -[pharsalus:33356] *** End of error message *** -[pharsalus:33359] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:33359] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:33359] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:33359] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:33359] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:33359] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:33359] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:33359] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x694a60] -[pharsalus:33359] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bcc29] -[pharsalus:33359] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79e68b] -[pharsalus:33359] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] -[pharsalus:33359] [11] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] -[pharsalus:33359] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:33359] [13] ../../../lmp_openmpi() [0x53a009] -[pharsalus:33359] *** End of error message *** -[pharsalus:33363] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:33363] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:33363] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:33363] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:33363] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:33363] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:33363] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:33363] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x694a60] -[pharsalus:33363] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bcc29] -[pharsalus:33363] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79e68b] -[pharsalus:33363] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] -[pharsalus:33363] [11] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] -[pharsalus:33363] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:33363] [13] ../../../lmp_openmpi() [0x53a009] -[pharsalus:33363] *** End of error message *** +[pharsalus:01262] *** Process received signal *** +[pharsalus:01262] Signal: Aborted (6) +[pharsalus:01262] Signal code: (-6) +[pharsalus:01257] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:01257] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:01257] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:01257] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:01257] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:01257] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:01257] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:01257] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x697000] +[pharsalus:01257] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] +[pharsalus:01257] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] +[pharsalus:01257] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] +[pharsalus:01257] [11] ../../../lmp_openmpi(main+0x49) [0x7af929] +[pharsalus:01257] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:01257] [13] ../../../lmp_openmpi() [0x53b429] +[pharsalus:01257] *** End of error message *** +[pharsalus:01262] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:01262] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:01262] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:01262] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:01262] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:01262] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:01262] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:01262] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x697000] +[pharsalus:01262] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] +[pharsalus:01262] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] +[pharsalus:01262] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] +[pharsalus:01262] [11] ../../../lmp_openmpi(main+0x49) [0x7af929] +[pharsalus:01262] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:01262] [13] ../../../lmp_openmpi() [0x53b429] +[pharsalus:01262] *** End of error message *** -------------------------------------------------------------------------- -mpirun noticed that process rank 3 with PID 33367 on node pharsalus exited on signal 6 (Aborted). +mpirun noticed that process rank 1 with PID 1257 on node pharsalus exited on signal 6 (Aborted). -------------------------------------------------------------------------- +2 total processes killed (some possibly by mpirun during cleanup) diff --git a/examples/USER/atc/mesh/gaussianIC2d_tet.screen b/examples/USER/atc/mesh/gaussianIC2d_tet.screen index 789fe57d7c..380909dadf 100644 --- a/examples/USER/atc/mesh/gaussianIC2d_tet.screen +++ b/examples/USER/atc/mesh/gaussianIC2d_tet.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic @@ -79,13 +79,13 @@ Step Temp PotEng AtC[2] AtC[4] 80 10.018854 -3732.6191 20.018692 21.657452 90 10.008439 -3732.4929 20.013835 21.653444 100 9.995993 -3732.3576 20.008205 21.649488 -Loop time of 41.8226 on 4 procs for 100 steps with 2304 atoms +Loop time of 39.2372 on 4 procs for 100 steps with 2304 atoms -Pair time (%) = 0.376811 (0.900975) +Pair time (%) = 0.346431 (0.882915) Neigh time (%) = 0 (0) -Comm time (%) = 0.128205 (0.306545) -Outpt time (%) = 0.0721631 (0.172546) -Other time (%) = 41.2454 (98.6199) +Comm time (%) = 0.0216206 (0.0551023) +Outpt time (%) = 0.0730078 (0.186068) +Other time (%) = 38.7961 (98.8759) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/mesh/kernel2d_hex.screen b/examples/USER/atc/mesh/kernel2d_hex.screen index 2dac8257bd..854db8eef7 100644 --- a/examples/USER/atc/mesh/kernel2d_hex.screen +++ b/examples/USER/atc/mesh/kernel2d_hex.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic @@ -56,15 +56,15 @@ Setting up run ... Memory usage per processor = 490.313 Mbytes Step CPU Temp 0 0 0 - 1 0.0049510002 0 - 2 0.013290882 0 -Loop time of 0.0133031 on 4 procs for 2 steps with 2304 atoms + 1 0.0051858425 0 + 2 0.013777971 0 +Loop time of 0.0137943 on 4 procs for 2 steps with 2304 atoms -Pair time (%) = 0.00893497 (67.1646) +Pair time (%) = 0.00913006 (66.1872) Neigh time (%) = 0 (0) -Comm time (%) = 0.000443518 (3.33395) -Outpt time (%) = 0.00268322 (20.1699) -Other time (%) = 0.00124139 (9.33155) +Comm time (%) = 0.00068748 (4.9838) +Outpt time (%) = 0.00271451 (19.6785) +Other time (%) = 0.00126225 (9.1505) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/mesh/kernel2d_tet.screen b/examples/USER/atc/mesh/kernel2d_tet.screen index 256ad18ae4..65d9223662 100644 --- a/examples/USER/atc/mesh/kernel2d_tet.screen +++ b/examples/USER/atc/mesh/kernel2d_tet.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic @@ -52,15 +52,15 @@ Setting up run ... Memory usage per processor = 603.85 Mbytes Step CPU Temp 0 0 0 - 1 0.0049540997 0 - 2 0.014386177 0 -Loop time of 0.0144055 on 4 procs for 2 steps with 2304 atoms + 1 0.004981041 0 + 2 0.014793873 0 +Loop time of 0.0148094 on 4 procs for 2 steps with 2304 atoms -Pair time (%) = 0.00892383 (61.9474) +Pair time (%) = 0.00903654 (61.0188) Neigh time (%) = 0 (0) -Comm time (%) = 0.000519812 (3.60843) -Outpt time (%) = 0.0032984 (22.8968) -Other time (%) = 0.00166345 (11.5473) +Comm time (%) = 0.000729501 (4.92592) +Outpt time (%) = 0.00340539 (22.9948) +Other time (%) = 0.001638 (11.0605) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/mesh/mesh2d_tet.screen b/examples/USER/atc/mesh/mesh2d_tet.screen index 67bc328b2b..b96291c0c7 100644 --- a/examples/USER/atc/mesh/mesh2d_tet.screen +++ b/examples/USER/atc/mesh/mesh2d_tet.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic @@ -53,15 +53,15 @@ Setting up run ... Memory usage per processor = 11.9239 Mbytes Step CPU Temp 0 0 0 - 1 0.0050871372 0 - 2 0.01465106 0 -Loop time of 0.0146735 on 4 procs for 2 steps with 2304 atoms + 1 0.00502491 0 + 2 0.014554977 0 +Loop time of 0.0145697 on 4 procs for 2 steps with 2304 atoms -Pair time (%) = 0.00897056 (61.1345) +Pair time (%) = 0.0089379 (61.3458) Neigh time (%) = 0 (0) -Comm time (%) = 0.00056076 (3.82159) -Outpt time (%) = 0.0033372 (22.7431) -Other time (%) = 0.00180495 (12.3008) +Comm time (%) = 0.000545084 (3.74122) +Outpt time (%) = 0.00334799 (22.9791) +Other time (%) = 0.00173873 (11.9339) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/mesh/semicircle.screen b/examples/USER/atc/mesh/semicircle.screen index 1065301af8..c6248aa596 100644 --- a/examples/USER/atc/mesh/semicircle.screen +++ b/examples/USER/atc/mesh/semicircle.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic @@ -74,12 +74,12 @@ fix_modify AtC boundary ghost fix_modify AtC mesh read semicircle.mesh f f p ATC: read 398 nodes ATC: read 176 HEX8 elements + ATC: P1, writing periodicity corrected mesh: periodic_semicircle.mesh + ATC: P3, writing periodicity corrected mesh: periodic_semicircle.mesh ATC: condensed 199 periodic nodes in the 3 direction ATC: created nodeset 1 with 44 nodes ATC: created nodeset 2 with 4 nodes - ATC: P1, writing periodicity corrected mesh: periodic_semicircle.mesh ATC: P2, writing periodicity corrected mesh: periodic_semicircle.mesh - ATC: P3, writing periodicity corrected mesh: periodic_semicircle.mesh ATC: WARNING: mesh is not aligned with the coordinate directions atom-to-element mapping will be expensive ATC: P0, writing periodicity corrected mesh: periodic_semicircle.mesh fix_modify AtC mesh nodeset_to_elementset 2 hole min @@ -109,13 +109,13 @@ Step Temp E_pair E_mol TotEng Press 300 10.255763 -5191.6455 0 -5094.8288 -564.44341 400 10.255763 -5185.5031 0 -5088.6864 -611.34498 500 10.255763 -5185.1021 0 -5088.2853 -686.81479 -Loop time of 8.85008 on 4 procs for 500 steps with 3168 atoms +Loop time of 9.08358 on 4 procs for 500 steps with 3168 atoms -Pair time (%) = 2.42339 (27.3827) -Neigh time (%) = 0.0542718 (0.613235) -Comm time (%) = 0.651604 (7.36269) -Outpt time (%) = 0.000380278 (0.00429688) -Other time (%) = 5.72043 (64.6371) +Pair time (%) = 2.5019 (27.5431) +Neigh time (%) = 0.0543029 (0.597814) +Comm time (%) = 0.724279 (7.97349) +Outpt time (%) = 0.000456929 (0.00503028) +Other time (%) = 5.80264 (63.8806) Nlocal: 792 ave 944 max 640 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -174,13 +174,13 @@ Step Temp E_pair E_mol TotEng Press 800 10.245262 -5181.8268 0 -5085.1092 -707.19351 900 10.342331 -5183.9012 0 -5086.2673 -667.21622 1000 10.446039 -5184.9612 0 -5086.3482 -647.13367 -Loop time of 28.8873 on 4 procs for 1000 steps with 3168 atoms +Loop time of 25.9666 on 4 procs for 1000 steps with 3168 atoms -Pair time (%) = 4.99263 (17.2831) -Neigh time (%) = 0.0909939 (0.314996) -Comm time (%) = 1.76148 (6.09779) -Outpt time (%) = 0.0562053 (0.194568) -Other time (%) = 21.986 (76.1095) +Pair time (%) = 4.93896 (19.0204) +Neigh time (%) = 0.0919983 (0.354294) +Comm time (%) = 1.34195 (5.16797) +Outpt time (%) = 0.0565627 (0.217828) +Other time (%) = 19.5372 (75.2395) Nlocal: 792 ave 944 max 640 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/molecule/harmonic_bonds.screen b/examples/USER/atc/molecule/harmonic_bonds.screen index 90ab811636..8657ecd601 100644 --- a/examples/USER/atc/molecule/harmonic_bonds.screen +++ b/examples/USER/atc/molecule/harmonic_bonds.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units lj lattice sc 1.0 Lattice spacing in x,y,z = 1 1 1 @@ -98,14 +98,14 @@ Step Temp TotEng E_vdwl E_bond Pxx Pyy Pzz Lz 900 0.4864295 20.309827 -5.7089607 25.289491 0.18995702 -0.4389685 0.32204857 12.716563 ATC: computing bond matrix ...........done 1000 0.43059305 20.104384 -5.8079042 25.266707 -0.0082532778 0.34329484 0.20699648 12.673678 -Loop time of 2.88003 on 4 procs for 1000 steps with 2100 atoms +Loop time of 2.37561 on 4 procs for 1000 steps with 2100 atoms -Pair time (%) = 1.18465 (41.1333) -Bond time (%) = 0.109605 (3.80568) -Neigh time (%) = 0.35628 (12.3707) -Comm time (%) = 0.630874 (21.9052) -Outpt time (%) = 0.0205886 (0.714877) -Other time (%) = 0.578028 (20.0702) +Pair time (%) = 1.15772 (48.7335) +Bond time (%) = 0.108688 (4.57518) +Neigh time (%) = 0.317073 (13.347) +Comm time (%) = 0.327571 (13.7889) +Outpt time (%) = 0.0205073 (0.863244) +Other time (%) = 0.444053 (18.6922) Nlocal: 525 ave 530 max 523 min Histogram: 2 1 0 0 0 0 0 0 0 1 diff --git a/examples/USER/atc/molecule/polarize.screen b/examples/USER/atc/molecule/polarize.screen index d8f9c105a4..8475c6d972 100644 --- a/examples/USER/atc/molecule/polarize.screen +++ b/examples/USER/atc/molecule/polarize.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) log log.polarize variable nstepsequil equal 1000000 @@ -270,18 +270,18 @@ Step Temp KinEng PotEng TotEng efield lowall hiwall ATC: computing kernel matrix molecule ...done ATC: computing kernel matrix molecule ...done 100 296.18885 241.77239 -1266.3101 -1024.5377 0 -25.105524 -26.164269 -Loop time of 45.5704 on 4 procs for 100 steps with 9474 atoms +Loop time of 39.4264 on 4 procs for 100 steps with 9474 atoms -Pair time (%) = 16.3605 (35.9017) -Bond time (%) = 0.00160581 (0.00352379) -Kspce time (%) = 6.05084 (13.278) -Neigh time (%) = 19.7865 (43.4197) -Comm time (%) = 0.413389 (0.907142) -Outpt time (%) = 0.000264287 (0.000579953) -Other time (%) = 2.95726 (6.48942) +Pair time (%) = 15.485 (39.2757) +Bond time (%) = 0.00152647 (0.00387171) +Kspce time (%) = 2.45746 (6.23305) +Neigh time (%) = 19.0463 (48.3087) +Comm time (%) = 0.193679 (0.491242) +Outpt time (%) = 0.000291049 (0.00073821) +Other time (%) = 2.24208 (5.68676) -FFT time (% of Kspce) = 0.787418 (13.0134) -FFT Gflps 3d (1d only) = 1.60365 5.42005 +FFT time (% of Kspce) = 0.656798 (26.7267) +FFT Gflps 3d (1d only) = 1.92257 5.45241 Nlocal: 2368.5 ave 2387 max 2357 min Histogram: 1 1 0 0 1 0 0 0 0 1 diff --git a/examples/USER/atc/molecule/quartic_bonds.screen b/examples/USER/atc/molecule/quartic_bonds.screen index d07749dbb6..771a0608ea 100644 --- a/examples/USER/atc/molecule/quartic_bonds.screen +++ b/examples/USER/atc/molecule/quartic_bonds.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units lj lattice sc 1.0 Lattice spacing in x,y,z = 1 1 1 @@ -91,14 +91,14 @@ Step Temp TotEng E_vdwl E_bond Pxx Pyy Pzz Lz 300 0.60702877 -4.114999 -5.4634339 0.43832539 -0.05969492 -0.37357729 0.1227012 12.887908 ATC: computing bond matrix ..........done 400 0.67773634 -4.0068285 -5.5021915 0.47924261 0.5562405 0.24275905 0.4181606 12.828709 -Loop time of 21.4052 on 4 procs for 400 steps with 2100 atoms +Loop time of 19.4332 on 4 procs for 400 steps with 2100 atoms -Pair time (%) = 0.455854 (2.12964) -Bond time (%) = 0.022021 (0.102877) -Neigh time (%) = 0.112512 (0.525627) -Comm time (%) = 0.165305 (0.772266) -Outpt time (%) = 0.00448334 (0.0209451) -Other time (%) = 20.6451 (96.4486) +Pair time (%) = 0.450128 (2.31628) +Bond time (%) = 0.01934 (0.0995206) +Neigh time (%) = 0.101799 (0.523842) +Comm time (%) = 0.129651 (0.667162) +Outpt time (%) = 0.00420249 (0.0216253) +Other time (%) = 18.7281 (96.3716) Nlocal: 525 ave 528 max 522 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/molecule/water.screen b/examples/USER/atc/molecule/water.screen index f452fb3446..75e0b7e038 100644 --- a/examples/USER/atc/molecule/water.screen +++ b/examples/USER/atc/molecule/water.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Scanning data file ... 2 = max bonds/atom 1 = max angles/atom @@ -71,18 +71,18 @@ Step Temp E_pair E_mol TotEng Press 800 291.85669 -434.29732 0 -366.2029 -44436.275 900 301.54816 -436.20597 0 -365.85039 -44253.686 1000 295.98791 -434.24829 0 -365.19 -43743.988 -Loop time of 64.2344 on 4 procs for 1000 steps with 2709 atoms +Loop time of 59.4778 on 4 procs for 1000 steps with 2709 atoms -Pair time (%) = 52.3703 (81.5299) -Bond time (%) = 0.00628233 (0.00978032) -Kspce time (%) = 7.34014 (11.4271) -Neigh time (%) = 1.05395 (1.64079) -Comm time (%) = 0.661233 (1.02941) -Outpt time (%) = 0.029508 (0.045938) -Other time (%) = 2.77304 (4.31707) +Pair time (%) = 50.9628 (85.6837) +Bond time (%) = 0.00689393 (0.0115908) +Kspce time (%) = 4.90648 (8.24926) +Neigh time (%) = 1.00524 (1.69011) +Comm time (%) = 0.578538 (0.972696) +Outpt time (%) = 0.019442 (0.0326879) +Other time (%) = 1.99843 (3.35996) -FFT time (% of Kspce) = 0.857083 (11.6767) -FFT Gflps 3d (1d only) = 1.18005 3.49919 +FFT time (% of Kspce) = 0.683713 (13.9349) +FFT Gflps 3d (1d only) = 1.47928 3.47903 Nlocal: 677.25 ave 699 max 659 min Histogram: 1 0 1 0 0 1 0 0 0 1 diff --git a/examples/USER/atc/svn_add.stdout b/examples/USER/atc/svn_add.stdout new file mode 100644 index 0000000000..3eaddeb8b8 --- /dev/null +++ b/examples/USER/atc/svn_add.stdout @@ -0,0 +1,12 @@ +svn: warning: 'README' is already under version control +svn: warning: 'cauchy_born' is already under version control +svn: warning: 'drift_diffusion' is already under version control +svn: warning: 'elastic' is already under version control +svn: warning: 'fluids' is already under version control +svn: warning: 'hardy' is already under version control +svn: warning: 'mesh' is already under version control +svn: warning: 'molecule' is already under version control +A svn_add.stdout +A svn_commit.stdout +svn: warning: 'thermal' is already under version control +svn: warning: 'two_temperature' is already under version control diff --git a/examples/USER/atc/svn_commit.stdout b/examples/USER/atc/svn_commit.stdout new file mode 100644 index 0000000000..490566608f --- /dev/null +++ b/examples/USER/atc/svn_commit.stdout @@ -0,0 +1,89 @@ +Sending atc/cauchy_born/cb_biaxial.screen +Sending atc/cauchy_born/cb_shear.screen +Sending atc/cauchy_born/cb_unistrain.screen +Sending atc/cauchy_born/cb_unistrain_eam.screen +Sending atc/cauchy_born/cb_unistrain_eam_linear.screen +Sending atc/cauchy_born/cb_unistrain_linear.screen +Sending atc/cauchy_born/cb_volumetric.screen +Sending atc/cauchy_born/flying_cube.screen +Sending atc/cauchy_born/ftcb_constV.screen +Sending atc/cauchy_born/read_xref.screen +Sending atc/drift_diffusion/convective_pulse.screen +Sending atc/drift_diffusion/ddm_schrodinger.screen +Sending atc/drift_diffusion/finite_well.screen +Sending atc/drift_diffusion/no_atoms_ddm.screen +Sending atc/drift_diffusion/null_material_ddm.screen +Sending atc/drift_diffusion/poisson1d_noatoms.screen +Sending atc/drift_diffusion/poisson2d_noatoms.screen +Sending atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen +Sending atc/drift_diffusion/schrodinger-poisson2d_convective.screen +Sending atc/drift_diffusion/schrodinger-poisson2d_noatoms.screen +Sending atc/elastic/bar1d.screen +Sending atc/elastic/bar1d_damped.screen +Sending atc/elastic/bar1d_flux.screen +Sending atc/elastic/bar1d_frac_step.screen +Sending atc/elastic/bar1d_ghost_flux.screen +Sending atc/elastic/bar1d_thermo_elastic.screen +Sending atc/elastic/cnt_electrostatic.screen +Sending atc/elastic/cnt_electrostatic2.screen +Sending atc/elastic/cnt_fixed_charge.screen +Sending atc/elastic/eam_energy.screen +Sending atc/elastic/electron_density.screen +Sending atc/elastic/electrostatic_bending.screen +Sending atc/elastic/electrostatic_bending_dos.screen +Sending atc/elastic/no_atoms.screen +Sending atc/elastic/no_atoms_cb.screen +Sending atc/elastic/no_atoms_cb_linear.screen +Sending atc/fluids/bar1d_fluids.screen +Sending atc/fluids/concentration.screen +Sending atc/fluids/conducting_interface.screen +Sending atc/fluids/dielectric_interface.screen +Sending atc/fluids/double_layer.screen +Sending atc/fluids/liquid_electrostatic.screen +Sending atc/fluids/opp_force.screen +Sending atc/fluids/poisson.screen +Sending atc/fluids/shear_flow.screen +Sending atc/fluids/shear_no_atoms.screen +Sending atc/hardy/consistency.screen +Sending atc/hardy/eam_kernel_convergence.screen +Sending atc/hardy/eam_unistrain_cell.screen +Sending atc/hardy/eam_unistrain_mesh.screen +Sending atc/hardy/eam_unistrain_qcylinder.screen +Sending atc/hardy/eam_unistrain_qsphere.screen +Sending atc/hardy/eam_unistrain_step.screen +Sending atc/hardy/eam_volume_stretch.screen +Sending atc/hardy/eshelby_static.screen +Sending atc/hardy/nvt.screen +Sending atc/mesh/gaussianIC1d_hex.screen +Sending atc/mesh/gaussianIC2d_hex.screen +Sending atc/mesh/gaussianIC2d_hex20_uniform.screen +Sending atc/mesh/gaussianIC2d_hex27_uniform.screen +Sending atc/mesh/gaussianIC2d_hex_uniform.screen +Sending atc/mesh/gaussianIC2d_tet.screen +Sending atc/mesh/kernel2d_hex.screen +Sending atc/mesh/kernel2d_tet.screen +Sending atc/mesh/mesh2d_tet.screen +Sending atc/mesh/semicircle.screen +Sending atc/molecule/harmonic_bonds.screen +Sending atc/molecule/polarize.screen +Sending atc/molecule/quartic_bonds.screen +Sending atc/molecule/water.screen +Adding atc/svn_add.stdout +Adding atc/svn_commit.stdout +Sending atc/thermal/bar1d.screen +Sending atc/thermal/bar1d_all_atoms.screen +Sending atc/thermal/bar1d_combined.screen +Sending atc/thermal/bar1d_flux.screen +Sending atc/thermal/bar1d_frac_step.screen +Sending atc/thermal/bar1d_hoover.screen +Sending atc/thermal/bar1d_interpolate.screen +Sending atc/thermal/bar1d_lumped.screen +Sending atc/thermal/no_atoms.screen +Sending atc/two_temperature/bar1d_ttm.screen +Sending atc/two_temperature/cutout.screen +Sending atc/two_temperature/gaussianIC_ttm.screen +Sending atc/two_temperature/no_atoms.screen +Sending atc/two_temperature/restart.screen +Sending atc/two_temperature/uniform_exchange.screen +Sending atc/two_temperature/uniform_heating.screen +Transmitting file data .............................................................................. \ No newline at end of file diff --git a/examples/USER/atc/thermal/bar1d.screen b/examples/USER/atc/thermal/bar1d.screen index fd1cd18e27..33f6590e4d 100644 --- a/examples/USER/atc/thermal/bar1d.screen +++ b/examples/USER/atc/thermal/bar1d.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) # create domain #lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) # NOTE following 3 lines added for restart @@ -64,17 +64,17 @@ Setting up run ... Memory usage per processor = 51.6077 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.6428 -2710.8793 412.06718 39.965279 20 - 100 0.92 -2537.6764 -2606.3542 412.06718 20 20 - 200 1.8 -2584.8754 -2653.5532 412.06718 20 20 - 300 2.7 -2575.3126 -2643.9904 412.06718 20 20 - 400 3.7 -2573.4199 -2642.0977 412.06718 20 20 -Loop time of 3.73614 on 4 procs for 400 steps with 1440 atoms + 100 0.76 -2537.6764 -2606.3542 412.06718 20 20 + 200 1.5 -2584.8754 -2653.5532 412.06718 20 20 + 300 2.3 -2575.3126 -2643.9904 412.06718 20 20 + 400 3 -2573.4199 -2642.0977 412.06718 20 20 +Loop time of 3.03371 on 4 procs for 400 steps with 1440 atoms -Pair time (%) = 1.50023 (40.1546) -Neigh time (%) = 0.635508 (17.0097) -Comm time (%) = 0.685169 (18.3389) -Outpt time (%) = 0.00165808 (0.0443795) -Other time (%) = 0.913575 (24.4524) +Pair time (%) = 1.4429 (47.5623) +Neigh time (%) = 0.579483 (19.1015) +Comm time (%) = 0.320691 (10.5709) +Outpt time (%) = 0.00164133 (0.0541031) +Other time (%) = 0.688994 (22.7113) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -115,111 +115,111 @@ Step CPU TotEng PotEng AtC[1] Temp AtC[2] 400 0 -2573.4199 -2642.0977 412.06718 20 20 401 0.012 -2573.5379 -2642.2158 429.25134 20.000012 21.53912 402 0.018 -2573.4004 -2642.3419 429.29708 20.076799 21.541169 - 403 0.025 -2573.3868 -2642.4862 429.33475 20.122758 21.542857 + 403 0.024 -2573.3868 -2642.4862 429.33475 20.122758 21.542857 404 0.031 -2573.3802 -2642.6479 429.37421 20.171764 21.544624 405 0.037 -2573.3733 -2642.8193 429.41377 20.223699 21.546397 - 406 0.044 -2573.3728 -2643.0062 429.45349 20.278247 21.548176 - 407 0.05 -2573.3755 -2643.204 429.49335 20.335089 21.549963 + 406 0.043 -2573.3728 -2643.0062 429.45349 20.278247 21.548176 + 407 0.049 -2573.3755 -2643.204 429.49335 20.335089 21.549963 408 0.056 -2573.3816 -2643.412 429.53339 20.393863 21.551756 409 0.062 -2573.3884 -2643.6259 429.57359 20.454205 21.553557 - 410 0.12 -2573.3953 -2643.8441 429.61398 20.515714 21.555367 - 411 0.13 -2573.4089 -2644.0714 429.65455 20.577971 21.557184 - 412 0.14 -2573.4267 -2644.3041 429.6953 20.640548 21.55901 - 413 0.16 -2573.4529 -2644.5448 429.73625 20.702991 21.560845 - 414 0.17 -2573.4717 -2644.7759 429.7774 20.764845 21.562688 - 415 0.18 -2573.5043 -2645.0173 429.81873 20.825642 21.56454 - 416 0.19 -2573.5302 -2645.2467 429.86025 20.884902 21.5664 - 417 0.21 -2573.5593 -2645.4724 429.90195 20.942141 21.568269 - 418 0.22 -2573.5932 -2645.6943 429.94383 20.996891 21.570145 - 419 0.23 -2573.6251 -2645.904 429.98588 21.048675 21.572029 - 420 0.29 -2573.6624 -2646.1074 430.02808 21.097055 21.57392 - 421 0.29 -2573.6984 -2646.2964 430.07043 21.141602 21.575817 - 422 0.3 -2573.7375 -2646.474 430.11292 21.18192 21.57772 - 423 0.31 -2573.7763 -2646.6355 430.15552 21.217657 21.579629 - 424 0.31 -2573.8162 -2646.7812 430.19823 21.248493 21.581543 - 425 0.32 -2573.8561 -2646.9093 430.24102 21.274165 21.58346 - 426 0.32 -2573.8966 -2647.0195 430.28388 21.294459 21.58538 - 427 0.33 -2573.9335 -2647.1071 430.32678 21.309211 21.587302 - 428 0.34 -2573.9753 -2647.1802 430.36971 21.318326 21.589225 - 429 0.34 -2574.0177 -2647.2343 430.41264 21.321759 21.591149 - 430 0.37 -2574.0542 -2647.2632 430.45557 21.319529 21.593072 - 431 0.38 -2574.0893 -2647.2714 430.49845 21.311706 21.594993 - 432 0.38 -2574.1218 -2647.2584 430.54128 21.298422 21.596912 - 433 0.39 -2574.1494 -2647.2222 430.58404 21.279877 21.598828 - 434 0.4 -2574.1718 -2647.1636 430.62669 21.256291 21.600739 - 435 0.4 -2574.1959 -2647.0904 430.66924 21.227951 21.602645 - 436 0.41 -2574.2185 -2647.0005 430.71165 21.195192 21.604545 - 437 0.42 -2574.2382 -2646.8938 430.75391 21.158381 21.606438 - 438 0.42 -2574.2544 -2646.7711 430.796 21.117926 21.608324 - 439 0.43 -2574.2684 -2646.6352 430.83792 21.074254 21.610202 - 440 0.46 -2574.2803 -2646.4876 430.87965 21.027836 21.612072 - 441 0.46 -2574.29 -2646.3302 430.92117 20.979146 21.613932 - 442 0.47 -2574.2973 -2646.1642 430.96249 20.928684 21.615783 - 443 0.48 -2574.2996 -2645.9888 431.00359 20.876959 21.617625 - 444 0.48 -2574.3031 -2645.8122 431.04447 20.824481 21.619456 - 445 0.49 -2574.3006 -2645.6285 431.08512 20.771751 21.621277 - 446 0.5 -2574.3011 -2645.4489 431.12555 20.719271 21.623089 - 447 0.5 -2574.2997 -2645.2697 431.16576 20.667516 21.62489 - 448 0.51 -2574.2971 -2645.0935 431.20574 20.616927 21.626681 - 449 0.51 -2574.2869 -2644.915 431.24551 20.567927 21.628463 - 450 0.57 -2574.2793 -2644.7458 431.28506 20.520897 21.630235 - 451 0.58 -2574.2719 -2644.5849 431.32441 20.476174 21.631998 - 452 0.59 -2574.2668 -2644.4351 431.36357 20.434037 21.633752 - 453 0.59 -2574.2579 -2644.2912 431.40254 20.394702 21.635498 - 454 0.6 -2574.2474 -2644.1558 431.44133 20.358337 21.637236 - 455 0.6 -2574.2432 -2644.0372 431.47995 20.32504 21.638967 - 456 0.61 -2574.2322 -2643.9226 431.51842 20.294867 21.64069 - 457 0.62 -2574.2189 -2643.8163 431.55675 20.267801 21.642407 - 458 0.62 -2574.2071 -2643.7221 431.59494 20.243771 21.644118 - 459 0.63 -2574.1934 -2643.6358 431.633 20.222664 21.645824 - 460 0.66 -2574.1793 -2643.5588 431.67095 20.204321 21.647524 - 461 0.67 -2574.1703 -2643.4956 431.70879 20.188542 21.649219 - 462 0.67 -2574.1553 -2643.4345 431.74654 20.175109 21.65091 - 463 0.68 -2574.1453 -2643.3856 431.78419 20.163775 21.652597 - 464 0.69 -2574.1349 -2643.3426 431.82176 20.154293 21.654281 - 465 0.71 -2574.1233 -2643.3039 431.85926 20.146405 21.65596 - 466 0.72 -2574.1118 -2643.2699 431.89667 20.139872 21.657637 - 467 0.73 -2574.1002 -2643.2397 431.93402 20.134447 21.65931 - 468 0.74 -2574.0858 -2643.2098 431.97129 20.129927 21.66098 - 469 0.75 -2574.0679 -2643.1789 432.0085 20.126126 21.662647 - 470 0.77 -2574.0569 -2643.1567 432.04565 20.12288 21.664311 - 471 0.78 -2574.045 -2643.1352 432.08273 20.12008 21.665973 - 472 0.79 -2574.037 -2643.1188 432.11976 20.117624 21.667631 - 473 0.79 -2574.0257 -2643.1002 432.15672 20.115487 21.669287 - 474 0.8 -2574.0093 -2643.0774 432.19362 20.113646 21.67094 - 475 0.81 -2573.9926 -2643.0555 432.23046 20.112125 21.672591 - 476 0.81 -2573.9757 -2643.0347 432.26724 20.110991 21.674239 - 477 0.82 -2573.9616 -2643.0183 432.30397 20.110332 21.675884 - 478 0.83 -2573.9411 -2642.9975 432.34064 20.110255 21.677527 - 479 0.83 -2573.9247 -2642.9833 432.37726 20.110902 21.679168 - 480 0.86 -2573.9059 -2642.9698 432.41383 20.112418 21.680807 - 481 0.87 -2573.8934 -2642.966 432.45036 20.114955 21.682443 - 482 0.88 -2573.8763 -2642.9617 432.48684 20.118662 21.684078 - 483 0.9 -2573.8572 -2642.9598 432.52329 20.12368 21.685711 - 484 0.91 -2573.849 -2642.9738 432.55971 20.130144 21.687342 - 485 0.92 -2573.8322 -2642.9844 432.59611 20.138143 21.688973 - 486 0.93 -2573.8196 -2643.0048 432.63249 20.14774 21.690603 - 487 0.93 -2573.8071 -2643.0308 432.66886 20.158959 21.692232 - 488 0.94 -2573.7953 -2643.063 432.70522 20.171771 21.693861 - 489 0.95 -2573.7877 -2643.1046 432.74158 20.186108 21.695491 - 490 0.98 -2573.7797 -2643.1507 432.77796 20.201849 21.69712 - 491 0.98 -2573.775 -2643.2042 432.81435 20.2188 21.698751 - 492 0.99 -2573.7691 -2643.2599 432.85076 20.236743 21.700382 - 493 0.99 -2573.7648 -2643.3196 432.88719 20.255394 21.702014 - 494 1 -2573.7622 -2643.3825 432.92365 20.274433 21.703647 - 495 1 -2573.7617 -2643.4475 432.96013 20.293506 21.705282 - 496 1 -2573.7632 -2643.5133 432.99665 20.312253 21.706918 - 497 1 -2573.7622 -2643.5743 433.03319 20.330297 21.708555 - 498 1 -2573.7649 -2643.6353 433.06975 20.347265 21.710193 - 499 1 -2573.7697 -2643.6933 433.10634 20.362796 21.711833 - 500 1.1 -2573.7738 -2643.7447 433.14294 20.376549 21.713472 -Loop time of 1.06083 on 4 procs for 100 steps with 1440 atoms + 410 0.091 -2573.3953 -2643.8441 429.61398 20.515714 21.555367 + 411 0.097 -2573.4089 -2644.0714 429.65455 20.577971 21.557184 + 412 0.1 -2573.4267 -2644.3041 429.6953 20.640548 21.55901 + 413 0.11 -2573.4529 -2644.5448 429.73625 20.702991 21.560845 + 414 0.12 -2573.4717 -2644.7759 429.7774 20.764845 21.562688 + 415 0.12 -2573.5043 -2645.0173 429.81873 20.825642 21.56454 + 416 0.13 -2573.5302 -2645.2467 429.86025 20.884902 21.5664 + 417 0.14 -2573.5593 -2645.4724 429.90195 20.942141 21.568269 + 418 0.14 -2573.5932 -2645.6943 429.94383 20.996891 21.570145 + 419 0.15 -2573.6251 -2645.904 429.98588 21.048675 21.572029 + 420 0.18 -2573.6624 -2646.1074 430.02808 21.097055 21.57392 + 421 0.18 -2573.6984 -2646.2964 430.07043 21.141602 21.575817 + 422 0.19 -2573.7375 -2646.474 430.11292 21.18192 21.57772 + 423 0.2 -2573.7763 -2646.6355 430.15552 21.217657 21.579629 + 424 0.2 -2573.8162 -2646.7812 430.19823 21.248493 21.581543 + 425 0.21 -2573.8561 -2646.9093 430.24102 21.274165 21.58346 + 426 0.22 -2573.8966 -2647.0195 430.28388 21.294459 21.58538 + 427 0.22 -2573.9335 -2647.1071 430.32678 21.309211 21.587302 + 428 0.23 -2573.9753 -2647.1802 430.36971 21.318326 21.589225 + 429 0.24 -2574.0177 -2647.2343 430.41264 21.321759 21.591149 + 430 0.26 -2574.0542 -2647.2632 430.45557 21.319529 21.593072 + 431 0.27 -2574.0893 -2647.2714 430.49845 21.311706 21.594993 + 432 0.28 -2574.1218 -2647.2584 430.54128 21.298422 21.596912 + 433 0.28 -2574.1494 -2647.2222 430.58404 21.279877 21.598828 + 434 0.29 -2574.1718 -2647.1636 430.62669 21.256291 21.600739 + 435 0.3 -2574.1959 -2647.0904 430.66924 21.227951 21.602645 + 436 0.3 -2574.2185 -2647.0005 430.71165 21.195192 21.604545 + 437 0.31 -2574.2382 -2646.8938 430.75391 21.158381 21.606438 + 438 0.31 -2574.2544 -2646.7711 430.796 21.117926 21.608324 + 439 0.32 -2574.2684 -2646.6352 430.83792 21.074254 21.610202 + 440 0.35 -2574.2803 -2646.4876 430.87965 21.027836 21.612072 + 441 0.36 -2574.29 -2646.3302 430.92117 20.979146 21.613932 + 442 0.36 -2574.2973 -2646.1642 430.96249 20.928684 21.615783 + 443 0.37 -2574.2996 -2645.9888 431.00359 20.876959 21.617625 + 444 0.38 -2574.3031 -2645.8122 431.04447 20.824481 21.619456 + 445 0.38 -2574.3006 -2645.6285 431.08512 20.771751 21.621277 + 446 0.39 -2574.3011 -2645.4489 431.12555 20.719271 21.623089 + 447 0.39 -2574.2997 -2645.2697 431.16576 20.667516 21.62489 + 448 0.4 -2574.2971 -2645.0935 431.20574 20.616927 21.626681 + 449 0.41 -2574.2869 -2644.915 431.24551 20.567927 21.628463 + 450 0.44 -2574.2793 -2644.7458 431.28506 20.520897 21.630235 + 451 0.44 -2574.2719 -2644.5849 431.32441 20.476174 21.631998 + 452 0.45 -2574.2668 -2644.4351 431.36357 20.434037 21.633752 + 453 0.46 -2574.2579 -2644.2912 431.40254 20.394702 21.635498 + 454 0.46 -2574.2474 -2644.1558 431.44133 20.358337 21.637236 + 455 0.47 -2574.2432 -2644.0372 431.47995 20.32504 21.638967 + 456 0.47 -2574.2322 -2643.9226 431.51842 20.294867 21.64069 + 457 0.48 -2574.2189 -2643.8163 431.55675 20.267801 21.642407 + 458 0.49 -2574.2071 -2643.7221 431.59494 20.243771 21.644118 + 459 0.49 -2574.1934 -2643.6358 431.633 20.222664 21.645824 + 460 0.52 -2574.1793 -2643.5588 431.67095 20.204321 21.647524 + 461 0.53 -2574.1703 -2643.4956 431.70879 20.188542 21.649219 + 462 0.54 -2574.1553 -2643.4345 431.74654 20.175109 21.65091 + 463 0.54 -2574.1453 -2643.3856 431.78419 20.163775 21.652597 + 464 0.55 -2574.1349 -2643.3426 431.82176 20.154293 21.654281 + 465 0.55 -2574.1233 -2643.3039 431.85926 20.146405 21.65596 + 466 0.56 -2574.1118 -2643.2699 431.89667 20.139872 21.657637 + 467 0.57 -2574.1002 -2643.2397 431.93402 20.134447 21.65931 + 468 0.57 -2574.0858 -2643.2098 431.97129 20.129927 21.66098 + 469 0.58 -2574.0679 -2643.1789 432.0085 20.126126 21.662647 + 470 0.61 -2574.0569 -2643.1567 432.04565 20.12288 21.664311 + 471 0.62 -2574.045 -2643.1352 432.08273 20.12008 21.665973 + 472 0.62 -2574.037 -2643.1188 432.11976 20.117624 21.667631 + 473 0.63 -2574.0257 -2643.1002 432.15672 20.115487 21.669287 + 474 0.63 -2574.0093 -2643.0774 432.19362 20.113646 21.67094 + 475 0.64 -2573.9926 -2643.0555 432.23046 20.112125 21.672591 + 476 0.65 -2573.9757 -2643.0347 432.26724 20.110991 21.674239 + 477 0.65 -2573.9616 -2643.0183 432.30397 20.110332 21.675884 + 478 0.66 -2573.9411 -2642.9975 432.34064 20.110255 21.677527 + 479 0.67 -2573.9247 -2642.9833 432.37726 20.110902 21.679168 + 480 0.7 -2573.9059 -2642.9698 432.41383 20.112418 21.680807 + 481 0.7 -2573.8934 -2642.966 432.45036 20.114955 21.682443 + 482 0.71 -2573.8763 -2642.9617 432.48684 20.118662 21.684078 + 483 0.71 -2573.8572 -2642.9598 432.52329 20.12368 21.685711 + 484 0.72 -2573.849 -2642.9738 432.55971 20.130144 21.687342 + 485 0.73 -2573.8322 -2642.9844 432.59611 20.138143 21.688973 + 486 0.73 -2573.8196 -2643.0048 432.63249 20.14774 21.690603 + 487 0.74 -2573.8071 -2643.0308 432.66886 20.158959 21.692232 + 488 0.75 -2573.7953 -2643.063 432.70522 20.171771 21.693861 + 489 0.75 -2573.7877 -2643.1046 432.74158 20.186108 21.695491 + 490 0.78 -2573.7797 -2643.1507 432.77796 20.201849 21.69712 + 491 0.79 -2573.775 -2643.2042 432.81435 20.2188 21.698751 + 492 0.79 -2573.7691 -2643.2599 432.85076 20.236743 21.700382 + 493 0.8 -2573.7648 -2643.3196 432.88719 20.255394 21.702014 + 494 0.81 -2573.7622 -2643.3825 432.92365 20.274433 21.703647 + 495 0.81 -2573.7617 -2643.4475 432.96013 20.293506 21.705282 + 496 0.82 -2573.7632 -2643.5133 432.99665 20.312253 21.706918 + 497 0.83 -2573.7622 -2643.5743 433.03319 20.330297 21.708555 + 498 0.83 -2573.7649 -2643.6353 433.06975 20.347265 21.710193 + 499 0.84 -2573.7697 -2643.6933 433.10634 20.362796 21.711833 + 500 0.87 -2573.7738 -2643.7447 433.14294 20.376549 21.713472 +Loop time of 0.86855 on 4 procs for 100 steps with 1440 atoms -Pair time (%) = 0.380326 (35.8518) -Neigh time (%) = 0.1581 (14.9034) -Comm time (%) = 0.152277 (14.3545) -Outpt time (%) = 0.0475721 (4.48442) -Other time (%) = 0.322555 (30.4059) +Pair time (%) = 0.36643 (42.1888) +Neigh time (%) = 0.145526 (16.755) +Comm time (%) = 0.0606832 (6.98672) +Outpt time (%) = 0.0380786 (4.38416) +Other time (%) = 0.257832 (29.6854) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -251,113 +251,113 @@ Setting up run ... Memory usage per processor = 58.8926 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.7738 -2643.7447 433.14294 20.376549 21.713472 - 100 0.96 -2573.654 -2645.0562 436.6146 20.793359 21.86901 - 200 2.2 -2574.0035 -2642.057 439.70235 19.818183 22.007349 - 300 3.8 -2573.5186 -2646.5507 442.73301 21.268004 22.143129 - 400 4.6 -2573.2662 -2641.032 445.39809 19.734394 22.262531 - 500 5.6 -2573.5673 -2644.7553 447.93109 20.730998 22.376015 - 600 6.7 -2572.9368 -2641.5818 450.33706 19.990452 22.483808 - 700 7.5 -2573.2457 -2642.9406 452.61859 20.296182 22.586025 - 800 8.3 -2573.215 -2642.7311 454.75264 20.244128 22.681635 - 900 9.1 -2572.7227 -2643.5215 456.77865 20.617654 22.772405 - 1000 9.9 -2572.411 -2644.5969 458.68289 21.021605 22.857719 - 1100 11 -2571.4099 -2642.08 460.52888 20.580181 22.940424 - 1200 11 -2570.5495 -2641.7296 462.26173 20.728698 23.01806 - 1300 12 -2570.2491 -2640.8115 463.9083 20.548784 23.09183 - 1400 13 -2570.159 -2641.2853 465.40156 20.713007 23.158731 - 1500 14 -2569.5061 -2642.2055 467.00405 21.171116 23.230527 - 1600 15 -2568.7522 -2639.5247 468.45299 20.609988 23.295442 - 1700 16 -2569.1809 -2642.0975 469.79048 21.23439 23.355365 - 1800 17 -2568.7484 -2643.2103 471.10946 21.684386 23.414458 - 1900 17 -2568.2581 -2641.5017 472.49875 21.329637 23.476701 - 2000 18 -2568.192 -2641.4647 473.7794 21.338078 23.534077 - 2100 19 -2568.0746 -2639.9335 474.99711 20.926347 23.588633 - 2200 20 -2567.2717 -2642.2868 476.13779 21.845489 23.639738 - 2300 21 -2566.7209 -2639.9022 477.31159 21.311461 23.692327 - 2400 22 -2566.6054 -2638.8118 478.44655 21.027558 23.743176 - 2500 24 -2565.7629 -2639.6423 479.55196 21.514764 23.792701 - 2600 25 -2565.9248 -2642.5794 480.54223 22.322945 23.837067 - 2700 27 -2564.9995 -2640.0503 481.61938 21.855895 23.885326 - 2800 27 -2565.2468 -2638.033 482.61597 21.196395 23.929975 - 2900 28 -2565.0496 -2639.4905 483.63717 21.678286 23.975727 - 3000 29 -2565.1382 -2637.5132 484.58683 21.076652 24.018275 - 3100 30 -2564.4793 -2636.7861 485.5364 21.056785 24.060817 - 3200 31 -2564.1799 -2637.5024 486.53294 21.352561 24.105465 - 3300 31 -2564.4531 -2641.3463 487.42873 22.392434 24.145598 - 3400 32 -2564.2323 -2641.0072 488.30292 22.357973 24.184764 - 3500 33 -2563.378 -2635.3819 489.17087 20.968574 24.22365 - 3600 34 -2563.5014 -2637.8324 490.1027 21.646291 24.265398 - 3700 35 -2563.4092 -2638.0479 490.92648 21.735889 24.302305 - 3800 35 -2563.0307 -2637.5397 491.76937 21.698123 24.340068 - 3900 36 -2562.1415 -2637.2704 492.65132 21.878653 24.379582 - 4000 37 -2561.9969 -2637.3928 493.4009 21.956415 24.413165 - 4100 38 -2560.7688 -2636.0902 494.20978 21.934699 24.449405 - 4200 39 -2561.3033 -2638.2324 494.92948 22.402886 24.481649 - 4300 39 -2560.9897 -2637.0909 495.72929 22.161791 24.517482 - 4400 40 -2561.1677 -2638.5004 496.4863 22.520422 24.551398 - 4500 41 -2560.4797 -2637.3716 497.21153 22.392069 24.58389 - 4600 42 -2560.5787 -2637.0577 497.94655 22.271795 24.61682 - 4700 44 -2560.9645 -2639.5115 498.65048 22.874032 24.648358 - 4800 45 -2560.4451 -2637.6681 499.40401 22.488483 24.682118 - 4900 47 -2559.5243 -2635.9383 500.10679 22.252874 24.713604 - 5000 47 -2559.4948 -2637.7238 500.83953 22.781444 24.746432 - 5100 48 -2559.6822 -2636.169 501.53339 22.274071 24.777518 - 5200 49 -2559.6398 -2637.3169 502.26381 22.620718 24.810243 - 5300 50 -2558.6285 -2634.5293 502.8444 22.103424 24.836255 - 5400 51 -2558.6394 -2637.9487 503.59005 23.096025 24.869662 - 5500 51 -2558.1403 -2636.176 504.21716 22.725144 24.897757 - 5600 52 -2558.0703 -2635.1367 504.9347 22.442865 24.929905 - 5700 53 -2558.0656 -2636.7197 505.52087 22.905225 24.956167 - 5800 54 -2557.3777 -2634.8266 506.20982 22.554253 24.987033 - 5900 55 -2557.2526 -2635.9743 506.86422 22.924918 25.016352 - 6000 56 -2557.3833 -2637.2291 507.48018 23.25228 25.043948 - 6100 56 -2556.0263 -2633.5407 508.11625 22.573338 25.072446 - 6200 57 -2555.7442 -2634.4379 508.74696 22.916758 25.100703 - 6300 58 -2555.855 -2635.6232 509.35007 23.229653 25.127723 - 6400 59 -2555.9332 -2634.2034 509.90097 22.793416 25.152405 - 6500 60 -2555.6529 -2635.6085 510.47402 23.284242 25.178079 - 6600 60 -2554.8702 -2633.8042 511.0317 22.986719 25.203064 - 6700 61 -2555.4594 -2637.4199 511.60862 23.868095 25.228911 - 6800 63 -2555.1345 -2633.0307 512.18015 22.684507 25.254517 - 6900 64 -2555.2031 -2635.8935 512.79344 23.498217 25.281994 - 7000 64 -2554.4149 -2634.996 513.32816 23.466386 25.305951 - 7100 66 -2555.5655 -2636.9961 513.95657 23.713805 25.334105 - 7200 66 -2554.6219 -2632.7377 514.567 22.748451 25.361454 - 7300 67 -2553.7348 -2633.5176 515.135 23.233924 25.386901 - 7400 68 -2553.6835 -2632.7483 515.7035 23.024829 25.412371 - 7500 69 -2554.1585 -2634.2224 516.25704 23.315779 25.437171 - 7600 70 -2553.7146 -2636.4167 516.79495 24.084074 25.461271 - 7700 70 -2553.0976 -2633.1654 517.39991 23.316903 25.488375 - 7800 71 -2553.7234 -2633.6408 517.98568 23.273102 25.514618 - 7900 72 -2553.1575 -2635.2362 518.49062 23.902519 25.537241 - 8000 73 -2553.0069 -2632.9282 519.06292 23.274267 25.562881 - 8100 74 -2552.2172 -2632.9349 519.57824 23.506176 25.585969 - 8200 75 -2552.6329 -2633.705 520.13682 23.609392 25.610994 - 8300 75 -2553.0514 -2636.5364 520.66438 24.312051 25.63463 - 8400 76 -2551.9158 -2634.5593 521.15401 24.066989 25.656566 - 8500 77 -2551.162 -2632.582 521.69313 23.710703 25.68072 - 8600 78 -2551.323 -2631.8792 522.25824 23.459141 25.706039 - 8700 79 -2551.3995 -2634.1924 522.75555 24.110486 25.728319 - 8800 79 -2551.5524 -2635.9593 523.28139 24.580545 25.751878 - 8900 80 -2550.9859 -2634.5116 523.74996 24.3239 25.772871 - 9000 81 -2550.3986 -2630.9451 524.29066 23.456323 25.797095 - 9100 83 -2550.2258 -2632.4852 524.79409 23.955138 25.81965 - 9200 84 -2549.7276 -2633.251 525.32924 24.323252 25.843626 - 9300 85 -2549.2309 -2632.0111 525.82326 24.1068 25.86576 - 9400 86 -2549.1793 -2631.7908 526.23399 24.057681 25.884161 - 9500 87 -2549.3234 -2632.8586 526.74802 24.326659 25.907191 - 9600 88 -2548.7761 -2630.2005 527.18774 23.711964 25.926891 - 9700 88 -2548.5531 -2631.9225 527.62451 24.27839 25.946459 - 9800 89 -2548.3632 -2632.4871 528.04194 24.49812 25.965161 - 9900 90 -2548.2216 -2631.2195 528.52701 24.170186 25.986893 - 10000 91 -2547.7787 -2631.2232 528.97935 24.300246 26.007159 -Loop time of 90.9199 on 4 procs for 10000 steps with 1440 atoms + 100 0.83 -2573.654 -2645.0562 436.6146 20.793359 21.86901 + 200 1.7 -2574.0035 -2642.057 439.70235 19.818183 22.007349 + 300 2.5 -2573.5186 -2646.5507 442.73301 21.268004 22.143129 + 400 3.3 -2573.2662 -2641.032 445.39809 19.734394 22.262531 + 500 4.1 -2573.5673 -2644.7553 447.93109 20.730998 22.376015 + 600 5 -2572.9368 -2641.5818 450.33706 19.990452 22.483808 + 700 5.8 -2573.2457 -2642.9406 452.61859 20.296182 22.586025 + 800 6.6 -2573.215 -2642.7311 454.75264 20.244128 22.681635 + 900 7.4 -2572.7227 -2643.5215 456.77865 20.617654 22.772405 + 1000 8.3 -2572.411 -2644.5969 458.68289 21.021605 22.857719 + 1100 9.1 -2571.4099 -2642.08 460.52888 20.580181 22.940424 + 1200 9.9 -2570.5495 -2641.7296 462.26173 20.728698 23.01806 + 1300 11 -2570.2491 -2640.8115 463.9083 20.548784 23.09183 + 1400 12 -2570.159 -2641.2853 465.40156 20.713007 23.158731 + 1500 12 -2569.5061 -2642.2055 467.00405 21.171116 23.230527 + 1600 13 -2568.7522 -2639.5247 468.45299 20.609988 23.295442 + 1700 14 -2569.1809 -2642.0975 469.79048 21.23439 23.355365 + 1800 15 -2568.7484 -2643.2103 471.10946 21.684386 23.414458 + 1900 16 -2568.2581 -2641.5017 472.49875 21.329637 23.476701 + 2000 17 -2568.192 -2641.4647 473.7794 21.338078 23.534077 + 2100 17 -2568.0746 -2639.9335 474.99711 20.926347 23.588633 + 2200 18 -2567.2717 -2642.2868 476.13779 21.845489 23.639738 + 2300 19 -2566.7209 -2639.9022 477.31159 21.311461 23.692327 + 2400 20 -2566.6054 -2638.8118 478.44655 21.027558 23.743176 + 2500 21 -2565.7629 -2639.6423 479.55196 21.514764 23.792701 + 2600 22 -2565.9248 -2642.5794 480.54223 22.322945 23.837067 + 2700 22 -2564.9995 -2640.0503 481.61938 21.855895 23.885326 + 2800 23 -2565.2468 -2638.033 482.61597 21.196395 23.929975 + 2900 24 -2565.0496 -2639.4905 483.63717 21.678286 23.975727 + 3000 25 -2565.1382 -2637.5132 484.58683 21.076652 24.018275 + 3100 26 -2564.4793 -2636.7861 485.5364 21.056785 24.060817 + 3200 26 -2564.1799 -2637.5024 486.53294 21.352561 24.105465 + 3300 27 -2564.4531 -2641.3463 487.42873 22.392434 24.145598 + 3400 28 -2564.2323 -2641.0072 488.30292 22.357973 24.184764 + 3500 29 -2563.378 -2635.3819 489.17087 20.968574 24.22365 + 3600 30 -2563.5014 -2637.8324 490.1027 21.646291 24.265398 + 3700 31 -2563.4092 -2638.0479 490.92648 21.735889 24.302305 + 3800 31 -2563.0307 -2637.5397 491.76937 21.698123 24.340068 + 3900 32 -2562.1415 -2637.2704 492.65132 21.878653 24.379582 + 4000 33 -2561.9969 -2637.3928 493.4009 21.956415 24.413165 + 4100 34 -2560.7688 -2636.0902 494.20978 21.934699 24.449405 + 4200 35 -2561.3033 -2638.2324 494.92948 22.402886 24.481649 + 4300 36 -2560.9897 -2637.0909 495.72929 22.161791 24.517482 + 4400 36 -2561.1677 -2638.5004 496.4863 22.520422 24.551398 + 4500 37 -2560.4797 -2637.3716 497.21153 22.392069 24.58389 + 4600 38 -2560.5787 -2637.0577 497.94655 22.271795 24.61682 + 4700 39 -2560.9645 -2639.5115 498.65048 22.874032 24.648358 + 4800 40 -2560.4451 -2637.6681 499.40401 22.488483 24.682118 + 4900 40 -2559.5243 -2635.9383 500.10679 22.252874 24.713604 + 5000 41 -2559.4948 -2637.7238 500.83953 22.781444 24.746432 + 5100 42 -2559.6822 -2636.169 501.53339 22.274071 24.777518 + 5200 43 -2559.6398 -2637.3169 502.26381 22.620718 24.810243 + 5300 44 -2558.6285 -2634.5293 502.8444 22.103424 24.836255 + 5400 45 -2558.6394 -2637.9487 503.59005 23.096025 24.869662 + 5500 45 -2558.1403 -2636.176 504.21716 22.725144 24.897757 + 5600 46 -2558.0703 -2635.1367 504.9347 22.442865 24.929905 + 5700 47 -2558.0656 -2636.7197 505.52087 22.905225 24.956167 + 5800 48 -2557.3777 -2634.8266 506.20982 22.554253 24.987033 + 5900 49 -2557.2526 -2635.9743 506.86422 22.924918 25.016352 + 6000 50 -2557.3833 -2637.2291 507.48018 23.25228 25.043948 + 6100 50 -2556.0263 -2633.5407 508.11625 22.573338 25.072446 + 6200 51 -2555.7442 -2634.4379 508.74696 22.916758 25.100703 + 6300 52 -2555.855 -2635.6232 509.35007 23.229653 25.127723 + 6400 53 -2555.9332 -2634.2034 509.90097 22.793416 25.152405 + 6500 54 -2555.6529 -2635.6085 510.47402 23.284242 25.178079 + 6600 55 -2554.8702 -2633.8042 511.0317 22.986719 25.203064 + 6700 55 -2555.4594 -2637.4199 511.60862 23.868095 25.228911 + 6800 56 -2555.1345 -2633.0307 512.18015 22.684507 25.254517 + 6900 57 -2555.2031 -2635.8935 512.79344 23.498217 25.281994 + 7000 58 -2554.4149 -2634.996 513.32816 23.466386 25.305951 + 7100 59 -2555.5655 -2636.9961 513.95657 23.713805 25.334105 + 7200 59 -2554.6219 -2632.7377 514.567 22.748451 25.361454 + 7300 60 -2553.7348 -2633.5176 515.135 23.233924 25.386901 + 7400 61 -2553.6835 -2632.7483 515.7035 23.024829 25.412371 + 7500 62 -2554.1585 -2634.2224 516.25704 23.315779 25.437171 + 7600 63 -2553.7146 -2636.4167 516.79495 24.084074 25.461271 + 7700 64 -2553.0976 -2633.1654 517.39991 23.316903 25.488375 + 7800 64 -2553.7234 -2633.6408 517.98568 23.273102 25.514618 + 7900 65 -2553.1575 -2635.2362 518.49062 23.902519 25.537241 + 8000 66 -2553.0069 -2632.9282 519.06292 23.274267 25.562881 + 8100 67 -2552.2172 -2632.9349 519.57824 23.506176 25.585969 + 8200 68 -2552.6329 -2633.705 520.13682 23.609392 25.610994 + 8300 69 -2553.0514 -2636.5364 520.66438 24.312051 25.63463 + 8400 69 -2551.9158 -2634.5593 521.15401 24.066989 25.656566 + 8500 70 -2551.162 -2632.582 521.69313 23.710703 25.68072 + 8600 71 -2551.323 -2631.8792 522.25824 23.459141 25.706039 + 8700 72 -2551.3995 -2634.1924 522.75555 24.110486 25.728319 + 8800 73 -2551.5524 -2635.9593 523.28139 24.580545 25.751878 + 8900 73 -2550.9859 -2634.5116 523.74996 24.3239 25.772871 + 9000 74 -2550.3986 -2630.9451 524.29066 23.456323 25.797095 + 9100 75 -2550.2258 -2632.4852 524.79409 23.955138 25.81965 + 9200 76 -2549.7276 -2633.251 525.32924 24.323252 25.843626 + 9300 77 -2549.2309 -2632.0111 525.82326 24.1068 25.86576 + 9400 78 -2549.1793 -2631.7908 526.23399 24.057681 25.884161 + 9500 78 -2549.3234 -2632.8586 526.74802 24.326659 25.907191 + 9600 79 -2548.7761 -2630.2005 527.18774 23.711964 25.926891 + 9700 80 -2548.5531 -2631.9225 527.62451 24.27839 25.946459 + 9800 81 -2548.3632 -2632.4871 528.04194 24.49812 25.965161 + 9900 82 -2548.2216 -2631.2195 528.52701 24.170186 25.986893 + 10000 83 -2547.7787 -2631.2232 528.97935 24.300246 26.007159 +Loop time of 82.5249 on 4 procs for 10000 steps with 1440 atoms -Pair time (%) = 36.0965 (39.7014) -Neigh time (%) = 15.1339 (16.6454) -Comm time (%) = 9.86289 (10.8479) -Outpt time (%) = 0.152973 (0.168251) -Other time (%) = 29.6736 (32.6371) +Pair time (%) = 35.7754 (43.351) +Neigh time (%) = 14.5036 (17.5748) +Comm time (%) = 7.45016 (9.02777) +Outpt time (%) = 0.0984205 (0.119262) +Other time (%) = 24.6974 (29.9271) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/thermal/bar1d_all_atoms.screen b/examples/USER/atc/thermal/bar1d_all_atoms.screen index e60bed5c51..d47c110007 100644 --- a/examples/USER/atc/thermal/bar1d_all_atoms.screen +++ b/examples/USER/atc/thermal/bar1d_all_atoms.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Reading data file ... orthogonal box = (-37.835 -16.215 -16.215) to (37.835 16.215 16.215) 4 by 1 by 1 MPI processor grid @@ -21,17 +21,17 @@ Setting up run ... Memory usage per processor = 20.8162 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -3635.4921 -3841.4065 206.03359 39.976852 20 - 100 1.1 -3585.2592 -3688.276 206.03359 20 20 - 200 2.1 -3649.8412 -3752.858 206.03359 20 20 - 300 3 -3638.7879 -3741.8047 206.03359 20 20 - 400 3.9 -3641.387 -3744.4038 206.03359 20 20 -Loop time of 3.89702 on 4 procs for 400 steps with 2016 atoms + 100 0.93 -3585.2592 -3688.276 206.03359 20 20 + 200 1.9 -3649.8412 -3752.858 206.03359 20 20 + 300 2.8 -3638.7879 -3741.8047 206.03359 20 20 + 400 3.8 -3641.387 -3744.4038 206.03359 20 20 +Loop time of 3.77168 on 4 procs for 400 steps with 2016 atoms -Pair time (%) = 2.0621 (52.9148) -Neigh time (%) = 0.850223 (21.8173) -Comm time (%) = 0.544051 (13.9607) -Outpt time (%) = 0.00123715 (0.0317461) -Other time (%) = 0.439408 (11.2755) +Pair time (%) = 2.0996 (55.6675) +Neigh time (%) = 0.853948 (22.6411) +Comm time (%) = 0.451974 (11.9834) +Outpt time (%) = 0.00118572 (0.0314373) +Other time (%) = 0.364973 (9.67668) Nlocal: 504 ave 504 max 504 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -55,38 +55,38 @@ Setting up run ... Memory usage per processor = 23.0538 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -3641.387 -3744.4038 206.03359 20 20 - 200 3.1 -3641.4558 -3741.6259 200.24916 19.447339 19.248846 - 400 6 -3641.3526 -3743.9363 205.0775 19.915921 19.699533 - 600 8.1 -3641.375 -3743.2251 203.6111 19.773486 19.612208 - 800 10 -3641.3598 -3745.7684 208.72769 20.270195 20.147681 - 1000 12 -3641.3633 -3744.4804 206.14469 20.01948 20.000916 - 1200 14 -3641.3461 -3745.088 207.39643 20.140774 20.048989 - 1400 16 -3641.3142 -3744.8632 207.01063 20.103323 20.101701 - 1600 18 -3641.3156 -3742.7705 202.82111 19.69678 19.661121 - 1800 21 -3641.316 -3743.0731 203.426 19.755441 19.722221 - 2000 24 -3641.3398 -3742.3792 201.99012 19.616091 19.597215 - 2200 26 -3641.3731 -3743.0677 203.30107 19.743306 19.727173 - 2400 28 -3641.2828 -3745.8996 209.14521 20.310613 20.319088 - 2600 30 -3641.3634 -3743.8039 204.79274 19.888105 19.949094 - 2800 32 -3641.3441 -3741.4297 200.08277 19.430931 19.239953 - 3000 34 -3641.3148 -3742.6599 202.602 19.675455 19.709217 - 3200 36 -3641.2859 -3742.6672 202.6744 19.68247 19.589857 - 3400 38 -3641.3698 -3743.1191 203.41009 19.753928 19.61843 - 3600 40 -3641.2872 -3742.8149 202.96721 19.710905 19.636161 - 3800 43 -3641.3532 -3741.7567 200.71871 19.492661 19.553996 - 4000 46 -3641.3678 -3740.8478 198.87111 19.313344 19.20547 - 4200 48 -3641.3412 -3743.3077 203.84569 19.79609 19.758581 - 4400 50 -3641.2985 -3743.926 205.16703 19.924421 19.682565 - 4600 52 -3641.3583 -3741.5377 200.27113 19.449139 19.459934 - 4800 54 -3641.3204 -3742.091 201.45376 19.563917 19.472208 - 5000 56 -3641.3593 -3745.2374 207.66855 20.167216 20.028789 -Loop time of 55.9322 on 4 procs for 5000 steps with 2016 atoms + 200 2 -3641.4558 -3741.6259 200.24916 19.447339 19.248846 + 400 4 -3641.3526 -3743.9363 205.0775 19.915921 19.699533 + 600 6 -3641.375 -3743.2251 203.6111 19.773486 19.612208 + 800 8.1 -3641.3598 -3745.7684 208.72769 20.270195 20.147681 + 1000 10 -3641.3633 -3744.4804 206.14469 20.01948 20.000916 + 1200 12 -3641.3461 -3745.088 207.39643 20.140774 20.048989 + 1400 14 -3641.3142 -3744.8632 207.01063 20.103323 20.101701 + 1600 16 -3641.3156 -3742.7705 202.82111 19.69678 19.661121 + 1800 18 -3641.316 -3743.0731 203.426 19.755441 19.722221 + 2000 20 -3641.3398 -3742.3792 201.99012 19.616091 19.597215 + 2200 22 -3641.3731 -3743.0677 203.30107 19.743306 19.727173 + 2400 24 -3641.2828 -3745.8996 209.14521 20.310613 20.319088 + 2600 26 -3641.3634 -3743.8039 204.79274 19.888105 19.949094 + 2800 28 -3641.3441 -3741.4297 200.08277 19.430931 19.239953 + 3000 30 -3641.3148 -3742.6599 202.602 19.675455 19.709217 + 3200 32 -3641.2859 -3742.6672 202.6744 19.68247 19.589857 + 3400 34 -3641.3698 -3743.1191 203.41009 19.753928 19.61843 + 3600 36 -3641.2872 -3742.8149 202.96721 19.710905 19.636161 + 3800 38 -3641.3532 -3741.7567 200.71871 19.492661 19.553996 + 4000 40 -3641.3678 -3740.8478 198.87111 19.313344 19.20547 + 4200 42 -3641.3412 -3743.3077 203.84569 19.79609 19.758581 + 4400 44 -3641.2985 -3743.926 205.16703 19.924421 19.682565 + 4600 46 -3641.3583 -3741.5377 200.27113 19.449139 19.459934 + 4800 48 -3641.3204 -3742.091 201.45376 19.563917 19.472208 + 5000 50 -3641.3593 -3745.2374 207.66855 20.167216 20.028789 +Loop time of 50.3553 on 4 procs for 5000 steps with 2016 atoms -Pair time (%) = 25.8726 (46.257) -Neigh time (%) = 10.7241 (19.1734) -Comm time (%) = 7.84954 (14.034) -Outpt time (%) = 0.116929 (0.209055) -Other time (%) = 11.3691 (20.3265) +Pair time (%) = 25.992 (51.6171) +Neigh time (%) = 10.4938 (20.8394) +Comm time (%) = 5.62974 (11.18) +Outpt time (%) = 0.0202667 (0.0402473) +Other time (%) = 8.21959 (16.3232) Nlocal: 504 ave 504 max 504 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/thermal/bar1d_combined.screen b/examples/USER/atc/thermal/bar1d_combined.screen index f59bec9c86..15dcc8f154 100644 --- a/examples/USER/atc/thermal/bar1d_combined.screen +++ b/examples/USER/atc/thermal/bar1d_combined.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Reading data file ... orthogonal box = (-27.025 -16.215 -16.215) to (27.025 16.215 16.215) 2 by 1 by 2 MPI processor grid @@ -20,53 +20,53 @@ Setting up run ... Memory usage per processor = 50.9732 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.6428 -2710.8793 343.38932 35.524692 20 - 10 0.16 -2626.7498 -2695.4276 343.38932 17.777778 20 - 20 0.23 -2600.7022 -2669.38 343.38932 17.777778 20 - 30 0.3 -2570.0142 -2638.6921 343.38932 17.777778 20 - 40 0.38 -2548.1494 -2616.8273 343.38932 17.777778 20 - 50 0.45 -2541.6409 -2610.3188 343.38932 17.777778 20 - 60 0.53 -2539.3355 -2608.0134 343.38932 17.777778 20 - 70 0.6 -2534.3684 -2603.0463 343.38932 17.777778 20 - 80 0.67 -2530.2415 -2598.9194 343.38932 17.777778 20 - 90 0.74 -2531.3411 -2600.019 343.38932 17.777778 20 - 100 0.82 -2537.6764 -2606.3542 343.38932 17.777778 20 - 110 0.89 -2546.506 -2615.1838 343.38932 17.777778 20 - 120 0.96 -2555.0937 -2623.7716 343.38932 17.777778 20 - 130 1 -2562.4178 -2631.0957 343.38932 17.777778 20 + 10 0.079 -2626.7498 -2695.4276 343.38932 17.777778 20 + 20 0.15 -2600.7022 -2669.38 343.38932 17.777778 20 + 30 0.23 -2570.0142 -2638.6921 343.38932 17.777778 20 + 40 0.3 -2548.1494 -2616.8273 343.38932 17.777778 20 + 50 0.38 -2541.6409 -2610.3188 343.38932 17.777778 20 + 60 0.45 -2539.3355 -2608.0134 343.38932 17.777778 20 + 70 0.53 -2534.3684 -2603.0463 343.38932 17.777778 20 + 80 0.6 -2530.2415 -2598.9194 343.38932 17.777778 20 + 90 0.68 -2531.3411 -2600.019 343.38932 17.777778 20 + 100 0.75 -2537.6764 -2606.3542 343.38932 17.777778 20 + 110 0.83 -2546.506 -2615.1838 343.38932 17.777778 20 + 120 0.9 -2555.0937 -2623.7716 343.38932 17.777778 20 + 130 0.98 -2562.4178 -2631.0957 343.38932 17.777778 20 140 1.1 -2568.7827 -2637.4606 343.38932 17.777778 20 - 150 1.2 -2574.6292 -2643.307 343.38932 17.777778 20 - 160 1.3 -2579.7542 -2648.432 343.38932 17.777778 20 + 150 1.1 -2574.6292 -2643.307 343.38932 17.777778 20 + 160 1.2 -2579.7542 -2648.432 343.38932 17.777778 20 170 1.3 -2583.6629 -2652.3408 343.38932 17.777778 20 180 1.4 -2585.9113 -2654.5892 343.38932 17.777778 20 - 190 1.5 -2586.1786 -2654.8565 343.38932 17.777778 20 + 190 1.4 -2586.1786 -2654.8565 343.38932 17.777778 20 200 1.5 -2584.8754 -2653.5532 343.38932 17.777778 20 210 1.6 -2582.8956 -2651.5734 343.38932 17.777778 20 220 1.7 -2580.6882 -2649.366 343.38932 17.777778 20 - 230 1.8 -2578.24 -2646.9179 343.38932 17.777778 20 + 230 1.7 -2578.24 -2646.9179 343.38932 17.777778 20 240 1.8 -2575.9058 -2644.5836 343.38932 17.777778 20 250 1.9 -2574.2875 -2642.9654 343.38932 17.777778 20 260 2 -2573.8273 -2642.5052 343.38932 17.777778 20 - 270 2.2 -2574.3017 -2642.9796 343.38932 17.777778 20 - 280 2.4 -2574.7059 -2643.3838 343.38932 17.777778 20 - 290 2.6 -2574.7745 -2643.4524 343.38932 17.777778 20 - 300 2.7 -2575.3126 -2643.9904 343.38932 17.777778 20 - 310 2.7 -2576.5002 -2645.178 343.38932 17.777778 20 - 320 2.8 -2577.7411 -2646.419 343.38932 17.777778 20 - 330 2.9 -2578.2283 -2646.9061 343.38932 17.777778 20 - 340 3 -2577.7485 -2646.4263 343.38932 17.777778 20 - 350 3 -2576.9631 -2645.6409 343.38932 17.777778 20 - 360 3.1 -2576.0309 -2644.7088 343.38932 17.777778 20 - 370 3.2 -2574.9309 -2643.6088 343.38932 17.777778 20 - 380 3.3 -2573.7943 -2642.4721 343.38932 17.777778 20 - 390 3.3 -2573.0353 -2641.7132 343.38932 17.777778 20 - 400 3.4 -2573.4199 -2642.0977 343.38932 17.777778 20 -Loop time of 3.40187 on 4 procs for 400 steps with 1440 atoms + 270 2 -2574.3017 -2642.9796 343.38932 17.777778 20 + 280 2.1 -2574.7059 -2643.3838 343.38932 17.777778 20 + 290 2.2 -2574.7745 -2643.4524 343.38932 17.777778 20 + 300 2.3 -2575.3126 -2643.9904 343.38932 17.777778 20 + 310 2.3 -2576.5002 -2645.178 343.38932 17.777778 20 + 320 2.4 -2577.7411 -2646.419 343.38932 17.777778 20 + 330 2.5 -2578.2283 -2646.9061 343.38932 17.777778 20 + 340 2.6 -2577.7485 -2646.4263 343.38932 17.777778 20 + 350 2.6 -2576.9631 -2645.6409 343.38932 17.777778 20 + 360 2.7 -2576.0309 -2644.7088 343.38932 17.777778 20 + 370 2.8 -2574.9309 -2643.6088 343.38932 17.777778 20 + 380 2.9 -2573.7943 -2642.4721 343.38932 17.777778 20 + 390 2.9 -2573.0353 -2641.7132 343.38932 17.777778 20 + 400 3 -2573.4199 -2642.0977 343.38932 17.777778 20 +Loop time of 3.00669 on 4 procs for 400 steps with 1440 atoms -Pair time (%) = 1.47685 (43.4127) -Neigh time (%) = 0.635089 (18.6688) -Comm time (%) = 0.444518 (13.0669) -Outpt time (%) = 0.0156455 (0.459909) -Other time (%) = 0.829773 (24.3917) +Pair time (%) = 1.44766 (48.148) +Neigh time (%) = 0.576115 (19.1611) +Comm time (%) = 0.287704 (9.56878) +Outpt time (%) = 0.015565 (0.51768) +Other time (%) = 0.679645 (22.6044) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -92,63 +92,63 @@ Setting up run ... Memory usage per processor = 63.9688 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.4199 -2642.0977 343.38932 17.777778 20 - 100 0.84 -2574.1221 -2644.1227 366.86215 18.120179 22.151933 + 100 0.86 -2574.1221 -2644.1227 366.86215 18.120179 22.151933 200 1.7 -2574.368 -2645.6588 372.76111 18.454143 22.464272 - 300 2.5 -2574.5571 -2642.1914 368.54473 17.507654 22.241023 + 300 2.6 -2574.5571 -2642.1914 368.54473 17.507654 22.241023 400 3.4 -2573.8831 -2646.3956 381.21405 18.77039 22.91184 500 4.2 -2574.1212 -2641.3392 373.2869 17.399874 22.492112 - 600 5 -2575.6292 -2645.7049 381.45457 18.139627 22.924575 + 600 5.1 -2575.6292 -2645.7049 381.45457 18.139627 22.924575 700 5.9 -2574.5398 -2642.276 379.21993 17.534018 22.806254 - 800 6.7 -2575.7147 -2644.4983 383.4578 17.805128 23.030642 - 900 7.6 -2575.9679 -2644.264 384.40144 17.678956 23.080605 - 1000 8.4 -2574.7257 -2644.11 388.41299 17.960637 23.293009 - 1100 9.2 -2574.3951 -2645.4009 393.54083 18.380392 23.564519 + 800 6.8 -2575.7147 -2644.4983 383.4578 17.805128 23.030642 + 900 7.7 -2575.9679 -2644.264 384.40144 17.678956 23.080605 + 1000 8.5 -2574.7257 -2644.11 388.41299 17.960637 23.293009 + 1100 9.4 -2574.3951 -2645.4009 393.54083 18.380392 23.564519 1200 10 -2573.4022 -2643.2837 393.1983 18.089328 23.546383 1300 11 -2573.1301 -2643.3336 395.59223 18.172701 23.673137 1400 12 -2573.6807 -2643.1251 395.65516 17.976194 23.676469 1500 13 -2573.941 -2642.7411 396.10118 17.809426 23.700085 - 1600 13 -2572.2731 -2643.4215 402.46406 18.417286 24.036987 - 1700 14 -2571.634 -2640.8286 400.21007 17.911532 23.917643 - 1800 15 -2574.22 -2645.1741 405.32422 18.367004 24.188427 - 1900 17 -2572.1014 -2643.7409 408.29043 18.544436 24.345483 - 2000 19 -2572.7805 -2643.7309 408.51237 18.366044 24.357234 - 2100 21 -2574.4982 -2645.4058 409.91869 18.354974 24.431696 - 2200 22 -2573.6994 -2643.2148 408.43574 17.994584 24.353177 - 2300 23 -2572.9286 -2645.0323 414.83736 18.664591 24.69213 - 2400 25 -2572.8631 -2643.1356 412.49463 18.190579 24.568087 - 2500 26 -2573.1978 -2641.401 409.7314 17.654899 24.421779 - 2600 27 -2572.5709 -2642.9318 415.39198 18.213443 24.721496 - 2700 27 -2573.8846 -2646.8168 421.79985 18.879037 25.060781 - 2800 28 -2572.2696 -2643.6382 419.83482 18.47431 24.956737 - 2900 29 -2572.3981 -2641.2173 415.8328 17.814358 24.744837 - 3000 30 -2572.0099 -2643.1283 421.40094 18.409529 25.03966 - 3100 31 -2573.6747 -2642.5137 417.77509 17.819488 24.847677 - 3200 32 -2572.3897 -2640.7218 417.75014 17.688295 24.846356 - 3300 32 -2572.4622 -2641.0094 419.22189 17.74395 24.924283 - 3400 33 -2574.397 -2645.7327 425.93117 18.465771 25.279527 - 3500 34 -2574.1636 -2645.5142 427.08548 18.469627 25.340645 - 3600 35 -2573.5119 -2643.5124 425.4481 18.120142 25.253949 - 3700 36 -2574.6195 -2641.8713 420.88263 17.408634 25.012216 - 3800 37 -2573.6828 -2642.8075 425.44497 17.893448 25.253783 - 3900 38 -2575.0132 -2644.4186 426.83652 17.966112 25.327463 - 4000 40 -2574.095 -2642.3458 425.44626 17.667234 25.253852 - 4100 40 -2573.8305 -2644.7007 431.68177 18.345287 25.58401 - 4200 41 -2571.5672 -2641.8797 431.58249 18.200917 25.578753 - 4300 42 -2572.9189 -2643.2307 432.52704 18.20073 25.628766 - 4400 43 -2571.8961 -2644.0122 437.07886 18.667804 25.869776 - 4500 44 -2572.4669 -2641.0876 430.98608 17.762985 25.547174 - 4600 45 -2572.9128 -2643.1457 434.95838 18.180311 25.7575 - 4700 45 -2572.7779 -2644.3091 438.24406 18.516384 25.931471 - 4800 46 -2570.0191 -2640.9336 437.72427 18.356762 25.903949 - 4900 47 -2570.9577 -2643.6775 442.01839 18.824052 26.131315 - 5000 48 -2570.5553 -2642.7117 441.50654 18.678228 26.104213 -Loop time of 47.9417 on 4 procs for 5000 steps with 1440 atoms + 1600 14 -2572.2731 -2643.4215 402.46406 18.417286 24.036987 + 1700 15 -2571.634 -2640.8286 400.21007 17.911532 23.917643 + 1800 16 -2574.22 -2645.1741 405.32422 18.367004 24.188427 + 1900 16 -2572.1014 -2643.7409 408.29043 18.544436 24.345483 + 2000 17 -2572.7805 -2643.7309 408.51237 18.366044 24.357234 + 2100 18 -2574.4982 -2645.4058 409.91869 18.354974 24.431696 + 2200 19 -2573.6994 -2643.2148 408.43574 17.994584 24.353177 + 2300 20 -2572.9286 -2645.0323 414.83736 18.664591 24.69213 + 2400 21 -2572.8631 -2643.1356 412.49463 18.190579 24.568087 + 2500 22 -2573.1978 -2641.401 409.7314 17.654899 24.421779 + 2600 23 -2572.5709 -2642.9318 415.39198 18.213443 24.721496 + 2700 23 -2573.8846 -2646.8168 421.79985 18.879037 25.060781 + 2800 24 -2572.2696 -2643.6382 419.83482 18.47431 24.956737 + 2900 25 -2572.3981 -2641.2173 415.8328 17.814358 24.744837 + 3000 26 -2572.0099 -2643.1283 421.40094 18.409529 25.03966 + 3100 27 -2573.6747 -2642.5137 417.77509 17.819488 24.847677 + 3200 28 -2572.3897 -2640.7218 417.75014 17.688295 24.846356 + 3300 29 -2572.4622 -2641.0094 419.22189 17.74395 24.924283 + 3400 30 -2574.397 -2645.7327 425.93117 18.465771 25.279527 + 3500 30 -2574.1636 -2645.5142 427.08548 18.469627 25.340645 + 3600 31 -2573.5119 -2643.5124 425.4481 18.120142 25.253949 + 3700 32 -2574.6195 -2641.8713 420.88263 17.408634 25.012216 + 3800 33 -2573.6828 -2642.8075 425.44497 17.893448 25.253783 + 3900 34 -2575.0132 -2644.4186 426.83652 17.966112 25.327463 + 4000 35 -2574.095 -2642.3458 425.44626 17.667234 25.253852 + 4100 36 -2573.8305 -2644.7007 431.68177 18.345287 25.58401 + 4200 37 -2571.5672 -2641.8797 431.58249 18.200917 25.578753 + 4300 37 -2572.9189 -2643.2307 432.52704 18.20073 25.628766 + 4400 38 -2571.8961 -2644.0122 437.07886 18.667804 25.869776 + 4500 39 -2572.4669 -2641.0876 430.98608 17.762985 25.547174 + 4600 40 -2572.9128 -2643.1457 434.95838 18.180311 25.7575 + 4700 41 -2572.7779 -2644.3091 438.24406 18.516384 25.931471 + 4800 42 -2570.0191 -2640.9336 437.72427 18.356762 25.903949 + 4900 43 -2570.9577 -2643.6775 442.01839 18.824052 26.131315 + 5000 44 -2570.5553 -2642.7117 441.50654 18.678228 26.104213 +Loop time of 43.6388 on 4 procs for 5000 steps with 1440 atoms -Pair time (%) = 17.9621 (37.4666) -Neigh time (%) = 7.50131 (15.6467) -Comm time (%) = 5.16349 (10.7704) -Outpt time (%) = 0.0329465 (0.068722) -Other time (%) = 17.2818 (36.0476) +Pair time (%) = 17.6523 (40.4508) +Neigh time (%) = 7.39484 (16.9456) +Comm time (%) = 3.42503 (7.84857) +Outpt time (%) = 0.0354829 (0.0813103) +Other time (%) = 15.1312 (34.6737) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/thermal/bar1d_flux.screen b/examples/USER/atc/thermal/bar1d_flux.screen index e90084bdf7..b96be42a48 100644 --- a/examples/USER/atc/thermal/bar1d_flux.screen +++ b/examples/USER/atc/thermal/bar1d_flux.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Reading data file ... orthogonal box = (-27.025 -16.215 -16.215) to (27.025 16.215 16.215) 2 by 1 by 2 MPI processor grid @@ -20,53 +20,53 @@ Setting up run ... Memory usage per processor = 50.9732 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.6428 -2710.8793 412.06718 39.965279 20 - 10 0.1 -2626.7498 -2695.4276 412.06718 20 20 - 20 0.2 -2600.7022 -2669.38 412.06718 20 20 - 30 0.29 -2570.0142 -2638.6921 412.06718 20 20 - 40 0.39 -2548.1494 -2616.8273 412.06718 20 20 - 50 0.46 -2541.6409 -2610.3188 412.06718 20 20 - 60 0.54 -2539.3355 -2608.0134 412.06718 20 20 - 70 0.61 -2534.3684 -2603.0463 412.06718 20 20 - 80 0.69 -2530.2415 -2598.9194 412.06718 20 20 - 90 0.76 -2531.3411 -2600.019 412.06718 20 20 - 100 0.84 -2537.6764 -2606.3542 412.06718 20 20 - 110 0.91 -2546.506 -2615.1838 412.06718 20 20 - 120 0.99 -2555.0937 -2623.7716 412.06718 20 20 - 130 1.1 -2562.4178 -2631.0957 412.06718 20 20 + 10 0.081 -2626.7498 -2695.4276 412.06718 20 20 + 20 0.16 -2600.7022 -2669.38 412.06718 20 20 + 30 0.23 -2570.0142 -2638.6921 412.06718 20 20 + 40 0.31 -2548.1494 -2616.8273 412.06718 20 20 + 50 0.39 -2541.6409 -2610.3188 412.06718 20 20 + 60 0.46 -2539.3355 -2608.0134 412.06718 20 20 + 70 0.53 -2534.3684 -2603.0463 412.06718 20 20 + 80 0.61 -2530.2415 -2598.9194 412.06718 20 20 + 90 0.69 -2531.3411 -2600.019 412.06718 20 20 + 100 0.76 -2537.6764 -2606.3542 412.06718 20 20 + 110 0.84 -2546.506 -2615.1838 412.06718 20 20 + 120 0.91 -2555.0937 -2623.7716 412.06718 20 20 + 130 0.99 -2562.4178 -2631.0957 412.06718 20 20 140 1.1 -2568.7827 -2637.4606 412.06718 20 20 - 150 1.2 -2574.6292 -2643.307 412.06718 20 20 - 160 1.3 -2579.7542 -2648.432 412.06718 20 20 - 170 1.4 -2583.6629 -2652.3408 412.06718 20 20 + 150 1.1 -2574.6292 -2643.307 412.06718 20 20 + 160 1.2 -2579.7542 -2648.432 412.06718 20 20 + 170 1.3 -2583.6629 -2652.3408 412.06718 20 20 180 1.4 -2585.9113 -2654.5892 412.06718 20 20 - 190 1.5 -2586.1786 -2654.8565 412.06718 20 20 - 200 1.6 -2584.8754 -2653.5532 412.06718 20 20 - 210 1.7 -2582.8956 -2651.5734 412.06718 20 20 + 190 1.4 -2586.1786 -2654.8565 412.06718 20 20 + 200 1.5 -2584.8754 -2653.5532 412.06718 20 20 + 210 1.6 -2582.8956 -2651.5734 412.06718 20 20 220 1.7 -2580.6882 -2649.366 412.06718 20 20 230 1.8 -2578.24 -2646.9179 412.06718 20 20 - 240 1.9 -2575.9058 -2644.5836 412.06718 20 20 - 250 2 -2574.2875 -2642.9654 412.06718 20 20 + 240 1.8 -2575.9058 -2644.5836 412.06718 20 20 + 250 1.9 -2574.2875 -2642.9654 412.06718 20 20 260 2 -2573.8273 -2642.5052 412.06718 20 20 270 2.1 -2574.3017 -2642.9796 412.06718 20 20 - 280 2.2 -2574.7059 -2643.3838 412.06718 20 20 - 290 2.3 -2574.7745 -2643.4524 412.06718 20 20 + 280 2.1 -2574.7059 -2643.3838 412.06718 20 20 + 290 2.2 -2574.7745 -2643.4524 412.06718 20 20 300 2.3 -2575.3126 -2643.9904 412.06718 20 20 310 2.4 -2576.5002 -2645.178 412.06718 20 20 - 320 2.5 -2577.7411 -2646.419 412.06718 20 20 + 320 2.4 -2577.7411 -2646.419 412.06718 20 20 330 2.5 -2578.2283 -2646.9061 412.06718 20 20 340 2.6 -2577.7485 -2646.4263 412.06718 20 20 350 2.7 -2576.9631 -2645.6409 412.06718 20 20 - 360 2.8 -2576.0309 -2644.7088 412.06718 20 20 + 360 2.7 -2576.0309 -2644.7088 412.06718 20 20 370 2.8 -2574.9309 -2643.6088 412.06718 20 20 380 2.9 -2573.7943 -2642.4721 412.06718 20 20 390 3 -2573.0353 -2641.7132 412.06718 20 20 - 400 3.1 -2573.4199 -2642.0977 412.06718 20 20 -Loop time of 3.06286 on 4 procs for 400 steps with 1440 atoms + 400 3 -2573.4199 -2642.0977 412.06718 20 20 +Loop time of 3.04082 on 4 procs for 400 steps with 1440 atoms -Pair time (%) = 1.41201 (46.101) -Neigh time (%) = 0.585553 (19.1179) -Comm time (%) = 0.2446 (7.98601) -Outpt time (%) = 0.0159701 (0.521412) -Other time (%) = 0.804726 (26.2737) +Pair time (%) = 1.4256 (46.882) +Neigh time (%) = 0.583372 (19.1847) +Comm time (%) = 0.259614 (8.53763) +Outpt time (%) = 0.0158296 (0.520571) +Other time (%) = 0.756406 (24.8751) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -93,19 +93,19 @@ Step CPU TotEng PotEng AtC[1] Temp AtC[2] 420 0.17 -2573.4227 -2646.1086 438.04239 21.167211 21.932978 430 0.25 -2573.4509 -2647.2056 440.59304 21.478451 22.047254 440 0.33 -2573.4593 -2646.2699 439.10407 21.203492 21.980544 - 450 0.41 -2573.477 -2644.3183 435.54519 20.630023 21.821098 - 460 0.49 -2573.492 -2643.0074 433.25785 20.243891 21.71862 + 450 0.42 -2573.477 -2644.3183 435.54519 20.630023 21.821098 + 460 0.5 -2573.492 -2643.0074 433.25785 20.243891 21.71862 470 0.58 -2573.4972 -2642.6209 432.83341 20.12985 21.699605 480 0.66 -2573.5082 -2642.5684 433.06695 20.111322 21.710068 - 490 0.74 -2573.5206 -2642.9262 434.12535 20.211932 21.757486 - 500 0.82 -2573.5404 -2643.6737 435.95443 20.42383 21.839434 -Loop time of 0.821459 on 4 procs for 100 steps with 1440 atoms + 490 0.75 -2573.5206 -2642.9262 434.12535 20.211932 21.757486 + 500 0.83 -2573.5404 -2643.6737 435.95443 20.42383 21.839434 +Loop time of 0.828515 on 4 procs for 100 steps with 1440 atoms -Pair time (%) = 0.351646 (42.8075) -Neigh time (%) = 0.145522 (17.715) -Comm time (%) = 0.0522144 (6.3563) -Outpt time (%) = 0.00402594 (0.490096) -Other time (%) = 0.26805 (32.631) +Pair time (%) = 0.353792 (42.7019) +Neigh time (%) = 0.145838 (17.6024) +Comm time (%) = 0.0605463 (7.30781) +Outpt time (%) = 0.00400335 (0.483195) +Other time (%) = 0.264336 (31.9047) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -129,113 +129,113 @@ Setting up run ... Memory usage per processor = 55.72 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.5404 -2643.6737 435.95443 20.42383 21.839434 - 100 0.81 -2573.5201 -2644.6896 441.36654 20.725607 22.081908 - 200 1.6 -2573.6986 -2641.8416 438.49489 19.844232 21.953252 + 100 0.83 -2573.5201 -2644.6896 441.36654 20.725607 22.081908 + 200 1.7 -2573.6986 -2641.8416 438.49489 19.844232 21.953252 300 2.5 -2573.8026 -2646.5126 450.6649 21.174221 22.498496 400 3.3 -2574.0076 -2641.6212 443.12147 19.690084 22.160533 - 500 5.2 -2573.8428 -2644.4381 451.49978 20.558381 22.5359 - 600 6 -2573.9961 -2641.9998 448.70746 19.803677 22.410798 - 700 7.2 -2573.8774 -2643.3051 453.67192 20.218357 22.633217 - 800 8.2 -2573.7077 -2642.9004 455.12598 20.149918 22.698362 - 900 9 -2573.659 -2643.8164 458.91706 20.430858 22.868211 - 1000 9.8 -2573.6515 -2645.0297 463.27029 20.786373 23.063246 - 1100 11 -2573.739 -2643.1888 461.37312 20.224789 22.978248 - 1200 11 -2573.8829 -2643.4916 463.51413 20.271065 23.07417 - 1300 12 -2573.6889 -2642.1642 462.75357 19.941028 23.040095 - 1400 13 -2573.6138 -2643.3131 466.83853 20.297442 23.223111 - 1500 14 -2573.6377 -2644.037 469.86295 20.501291 23.358612 - 1600 15 -2573.7132 -2642.1741 467.56259 19.936825 23.25555 - 1700 15 -2573.6318 -2644.3408 473.44986 20.591494 23.519313 - 1800 16 -2573.5331 -2645.0402 476.4419 20.823916 23.653363 - 1900 17 -2573.4381 -2643.6765 475.25076 20.454439 23.599998 - 2000 18 -2573.2109 -2643.7709 477.03683 20.548116 23.680017 - 2100 19 -2572.7952 -2641.9155 475.13352 20.128847 23.594745 - 2200 20 -2572.3464 -2644.6346 482.39664 21.051379 23.920149 - 2300 21 -2572.1743 -2643.3235 481.25163 20.719688 23.86885 - 2400 22 -2572.003 -2641.285 478.59356 20.175918 23.749762 - 2500 22 -2571.9544 -2642.3789 482.04175 20.508634 23.904249 - 2600 23 -2571.5378 -2645.5591 490.12091 21.556075 24.266214 - 2700 25 -2571.194 -2643.2392 487.04142 20.980609 24.128245 - 2800 26 -2570.7174 -2640.0345 482.27121 20.186156 23.91453 - 2900 28 -2570.1078 -2642.3194 488.64361 21.029079 24.200027 - 3000 29 -2569.629 -2639.2966 484.19967 20.288221 24.000929 - 3100 30 -2569.2046 -2639.152 485.43842 20.369711 24.056428 - 3200 31 -2568.7882 -2639.9226 488.49663 20.715389 24.193442 - 3300 32 -2568.3921 -2642.7345 495.61975 21.649606 24.512574 - 3400 33 -2567.891 -2642.4061 496.56031 21.699906 24.554713 - 3500 34 -2567.427 -2639.0374 491.37897 20.853974 24.322578 - 3600 34 -2566.8768 -2638.0079 490.88541 20.714401 24.300465 - 3700 35 -2566.2734 -2639.3392 495.18518 21.277842 24.493104 - 3800 36 -2565.7852 -2641.3533 500.73283 22.006534 24.741652 - 3900 37 -2565.7265 -2638.1821 495.43581 21.100134 24.504333 - 4000 38 -2565.6983 -2639.4683 499.03414 21.482923 24.665547 - 4100 38 -2565.7639 -2639.2719 499.53281 21.406617 24.687888 - 4200 39 -2565.625 -2640.6103 503.37081 21.836828 24.859839 - 4300 40 -2565.4337 -2638.9291 501.16899 21.40294 24.761193 - 4400 41 -2565.2841 -2638.0978 500.53725 21.204407 24.732889 - 4500 42 -2564.9077 -2638.3346 502.30975 21.382989 24.812301 - 4600 42 -2564.6232 -2642.1774 511.25728 22.58494 25.213171 - 4700 44 -2564.1627 -2641.874 512.04261 22.630698 25.248355 - 4800 45 -2563.7451 -2638.6352 506.82273 21.809095 25.014493 - 4900 46 -2563.1698 -2638.5762 508.19932 21.959455 25.076167 - 5000 47 -2562.7311 -2638.9256 510.23315 22.188955 25.167288 - 5100 48 -2562.1789 -2637.2983 508.42366 21.875875 25.086218 - 5200 49 -2561.8603 -2638.4362 511.81985 22.300012 25.238375 - 5300 50 -2561.4518 -2638.6128 513.46746 22.470413 25.312192 - 5400 50 -2561.0887 -2636.5462 510.54177 21.974325 25.181115 - 5500 51 -2560.7913 -2637.674 513.91855 22.389358 25.332402 - 5600 52 -2560.4293 -2635.6344 511.01724 21.900824 25.202416 - 5700 53 -2559.956 -2638.664 518.41982 22.920936 25.534069 - 5800 54 -2559.5294 -2636.8718 516.0703 22.523257 25.428805 - 5900 55 -2559.2184 -2637.7882 518.98207 22.880675 25.559259 - 6000 55 -2558.7839 -2637.881 520.33211 23.034231 25.619744 - 6100 56 -2558.2076 -2636.2274 518.42834 22.720496 25.53445 - 6200 57 -2557.7055 -2635.5853 518.46629 22.679729 25.536151 - 6300 58 -2557.275 -2635.3449 519.15358 22.735109 25.566943 - 6400 59 -2556.9861 -2634.0119 517.55898 22.431055 25.495501 - 6500 59 -2556.6947 -2636.4319 523.44577 23.220628 25.759242 - 6600 60 -2556.3261 -2633.5874 518.88303 22.499641 25.554822 - 6700 61 -2556.0983 -2634.3646 521.38252 22.792298 25.666804 - 6800 62 -2555.7606 -2632.5328 518.78459 22.357197 25.550411 - 6900 64 -2555.2965 -2634.6317 524.15767 23.103559 25.791137 - 7000 65 -2554.8934 -2637.194 530.43216 23.967159 26.072249 - 7100 66 -2554.5446 -2635.57 528.22644 23.595759 25.973427 - 7200 67 -2554.0567 -2631.7969 521.8733 22.639092 25.688792 - 7300 69 -2553.516 -2636.3304 532.21316 24.116751 26.152042 - 7400 70 -2553.2132 -2631.2954 523.12951 22.738664 25.745074 - 7500 71 -2552.826 -2635.2341 532.13047 23.998434 26.148337 - 7600 72 -2552.5036 -2632.0088 526.65649 23.153076 25.90309 - 7700 72 -2552.022 -2632.2323 528.25595 23.358404 25.97475 - 7800 73 -2551.57 -2633.2608 531.44638 23.789544 26.117688 - 7900 74 -2551.255 -2632.3043 530.48366 23.602743 26.074556 - 8000 75 -2550.8499 -2632.0816 531.11588 23.655854 26.102881 - 8100 76 -2550.5837 -2631.3645 530.61796 23.524571 26.080573 - 8200 76 -2550.5492 -2631.2585 531.09172 23.503718 26.101798 - 8300 77 -2550.571 -2631.4011 532.00391 23.538904 26.142667 - 8400 78 -2550.5563 -2634.2103 538.29195 24.361265 26.424385 - 8500 79 -2550.3181 -2631.2702 533.28023 23.574444 26.199849 - 8600 80 -2549.8887 -2632.7932 537.36071 24.143017 26.382663 - 8700 80 -2549.4418 -2631.583 536.05745 23.920729 26.324274 - 8800 81 -2549.0389 -2633.5074 540.85459 24.598449 26.539197 - 8900 82 -2548.632 -2630.007 534.9072 23.69757 26.27274 - 9000 84 -2548.5009 -2631.2347 538.06423 24.093293 26.414182 - 9100 85 -2548.1807 -2629.7776 536.11497 23.762211 26.326851 - 9200 86 -2548.013 -2628.7314 534.75002 23.506386 26.265699 - 9300 87 -2547.7615 -2630.5208 539.22355 24.100708 26.466123 - 9400 88 -2547.3193 -2629.0508 537.3089 23.801401 26.380342 - 9500 88 -2546.9048 -2632.3171 544.87205 24.873305 26.719188 - 9600 89 -2546.4783 -2631.3151 543.83909 24.705735 26.672909 - 9700 90 -2546.0177 -2631.6459 545.58652 24.936195 26.751198 - 9800 91 -2545.5995 -2630.0939 543.46879 24.606005 26.656319 - 9900 92 -2545.3065 -2628.1317 540.38322 24.119904 26.518079 - 10000 92 -2545.0477 -2631.2427 547.46396 25.101238 26.835312 -Loop time of 92.4189 on 4 procs for 10000 steps with 1440 atoms + 500 4.1 -2573.8428 -2644.4381 451.49978 20.558381 22.5359 + 600 4.9 -2573.9961 -2641.9998 448.70746 19.803677 22.410798 + 700 5.7 -2573.8774 -2643.3051 453.67192 20.218357 22.633217 + 800 6.6 -2573.7077 -2642.9004 455.12598 20.149918 22.698362 + 900 7.4 -2573.659 -2643.8164 458.91706 20.430858 22.868211 + 1000 8.2 -2573.6515 -2645.0297 463.27029 20.786373 23.063246 + 1100 9 -2573.739 -2643.1888 461.37312 20.224789 22.978248 + 1200 9.9 -2573.8829 -2643.4916 463.51413 20.271065 23.07417 + 1300 11 -2573.6889 -2642.1642 462.75357 19.941028 23.040095 + 1400 12 -2573.6138 -2643.3131 466.83853 20.297442 23.223111 + 1500 12 -2573.6377 -2644.037 469.86295 20.501291 23.358612 + 1600 13 -2573.7132 -2642.1741 467.56259 19.936825 23.25555 + 1700 14 -2573.6318 -2644.3408 473.44986 20.591494 23.519313 + 1800 15 -2573.5331 -2645.0402 476.4419 20.823916 23.653363 + 1900 16 -2573.4381 -2643.6765 475.25076 20.454439 23.599998 + 2000 17 -2573.2109 -2643.7709 477.03683 20.548116 23.680017 + 2100 17 -2572.7952 -2641.9155 475.13352 20.128847 23.594745 + 2200 18 -2572.3464 -2644.6346 482.39664 21.051379 23.920149 + 2300 19 -2572.1743 -2643.3235 481.25163 20.719688 23.86885 + 2400 20 -2572.003 -2641.285 478.59356 20.175918 23.749762 + 2500 21 -2571.9544 -2642.3789 482.04175 20.508634 23.904249 + 2600 21 -2571.5378 -2645.5591 490.12091 21.556075 24.266214 + 2700 22 -2571.194 -2643.2392 487.04142 20.980609 24.128245 + 2800 23 -2570.7174 -2640.0345 482.27121 20.186156 23.91453 + 2900 24 -2570.1078 -2642.3194 488.64361 21.029079 24.200027 + 3000 25 -2569.629 -2639.2966 484.19967 20.288221 24.000929 + 3100 26 -2569.2046 -2639.152 485.43842 20.369711 24.056428 + 3200 26 -2568.7882 -2639.9226 488.49663 20.715389 24.193442 + 3300 27 -2568.3921 -2642.7345 495.61975 21.649606 24.512574 + 3400 28 -2567.891 -2642.4061 496.56031 21.699906 24.554713 + 3500 29 -2567.427 -2639.0374 491.37897 20.853974 24.322578 + 3600 30 -2566.8768 -2638.0079 490.88541 20.714401 24.300465 + 3700 31 -2566.2734 -2639.3392 495.18518 21.277842 24.493104 + 3800 31 -2565.7852 -2641.3533 500.73283 22.006534 24.741652 + 3900 32 -2565.7265 -2638.1821 495.43581 21.100134 24.504333 + 4000 33 -2565.6983 -2639.4683 499.03414 21.482923 24.665547 + 4100 34 -2565.7639 -2639.2719 499.53281 21.406617 24.687888 + 4200 35 -2565.625 -2640.6103 503.37081 21.836828 24.859839 + 4300 36 -2565.4337 -2638.9291 501.16899 21.40294 24.761193 + 4400 37 -2565.2841 -2638.0978 500.53725 21.204407 24.732889 + 4500 37 -2564.9077 -2638.3346 502.30975 21.382989 24.812301 + 4600 38 -2564.6232 -2642.1774 511.25728 22.58494 25.213171 + 4700 39 -2564.1627 -2641.874 512.04261 22.630698 25.248355 + 4800 40 -2563.7451 -2638.6352 506.82273 21.809095 25.014493 + 4900 41 -2563.1698 -2638.5762 508.19932 21.959455 25.076167 + 5000 42 -2562.7311 -2638.9256 510.23315 22.188955 25.167288 + 5100 42 -2562.1789 -2637.2983 508.42366 21.875875 25.086218 + 5200 43 -2561.8603 -2638.4362 511.81985 22.300012 25.238375 + 5300 44 -2561.4518 -2638.6128 513.46746 22.470413 25.312192 + 5400 45 -2561.0887 -2636.5462 510.54177 21.974325 25.181115 + 5500 46 -2560.7913 -2637.674 513.91855 22.389358 25.332402 + 5600 47 -2560.4293 -2635.6344 511.01724 21.900824 25.202416 + 5700 47 -2559.956 -2638.664 518.41982 22.920936 25.534069 + 5800 48 -2559.5294 -2636.8718 516.0703 22.523257 25.428805 + 5900 49 -2559.2184 -2637.7882 518.98207 22.880675 25.559259 + 6000 50 -2558.7839 -2637.881 520.33211 23.034231 25.619744 + 6100 51 -2558.2076 -2636.2274 518.42834 22.720496 25.53445 + 6200 52 -2557.7055 -2635.5853 518.46629 22.679729 25.536151 + 6300 52 -2557.275 -2635.3449 519.15358 22.735109 25.566943 + 6400 53 -2556.9861 -2634.0119 517.55898 22.431055 25.495501 + 6500 54 -2556.6947 -2636.4319 523.44577 23.220628 25.759242 + 6600 55 -2556.3261 -2633.5874 518.88303 22.499641 25.554822 + 6700 56 -2556.0983 -2634.3646 521.38252 22.792298 25.666804 + 6800 57 -2555.7606 -2632.5328 518.78459 22.357197 25.550411 + 6900 57 -2555.2965 -2634.6317 524.15767 23.103559 25.791137 + 7000 58 -2554.8934 -2637.194 530.43216 23.967159 26.072249 + 7100 59 -2554.5446 -2635.57 528.22644 23.595759 25.973427 + 7200 60 -2554.0567 -2631.7969 521.8733 22.639092 25.688792 + 7300 61 -2553.516 -2636.3304 532.21316 24.116751 26.152042 + 7400 62 -2553.2132 -2631.2954 523.12951 22.738664 25.745074 + 7500 62 -2552.826 -2635.2341 532.13047 23.998434 26.148337 + 7600 63 -2552.5036 -2632.0088 526.65649 23.153076 25.90309 + 7700 64 -2552.022 -2632.2323 528.25595 23.358404 25.97475 + 7800 65 -2551.57 -2633.2608 531.44638 23.789544 26.117688 + 7900 66 -2551.255 -2632.3043 530.48366 23.602743 26.074556 + 8000 66 -2550.8499 -2632.0816 531.11588 23.655854 26.102881 + 8100 67 -2550.5837 -2631.3645 530.61796 23.524571 26.080573 + 8200 68 -2550.5492 -2631.2585 531.09172 23.503718 26.101798 + 8300 69 -2550.571 -2631.4011 532.00391 23.538904 26.142667 + 8400 70 -2550.5563 -2634.2103 538.29195 24.361265 26.424385 + 8500 71 -2550.3181 -2631.2702 533.28023 23.574444 26.199849 + 8600 71 -2549.8887 -2632.7932 537.36071 24.143017 26.382663 + 8700 72 -2549.4418 -2631.583 536.05745 23.920729 26.324274 + 8800 73 -2549.0389 -2633.5074 540.85459 24.598449 26.539197 + 8900 74 -2548.632 -2630.007 534.9072 23.69757 26.27274 + 9000 75 -2548.5009 -2631.2347 538.06423 24.093293 26.414182 + 9100 76 -2548.1807 -2629.7776 536.11497 23.762211 26.326851 + 9200 76 -2548.013 -2628.7314 534.75002 23.506386 26.265699 + 9300 77 -2547.7615 -2630.5208 539.22355 24.100708 26.466123 + 9400 78 -2547.3193 -2629.0508 537.3089 23.801401 26.380342 + 9500 79 -2546.9048 -2632.3171 544.87205 24.873305 26.719188 + 9600 80 -2546.4783 -2631.3151 543.83909 24.705735 26.672909 + 9700 80 -2546.0177 -2631.6459 545.58652 24.936195 26.751198 + 9800 81 -2545.5995 -2630.0939 543.46879 24.606005 26.656319 + 9900 82 -2545.3065 -2628.1317 540.38322 24.119904 26.518079 + 10000 83 -2545.0477 -2631.2427 547.46396 25.101238 26.835312 +Loop time of 82.8827 on 4 procs for 10000 steps with 1440 atoms -Pair time (%) = 36.0969 (39.058) -Neigh time (%) = 15.1529 (16.3959) -Comm time (%) = 9.35195 (10.1191) -Outpt time (%) = 0.145851 (0.157815) -Other time (%) = 31.6712 (34.2692) +Pair time (%) = 35.3693 (42.6739) +Neigh time (%) = 14.8104 (17.8691) +Comm time (%) = 6.63117 (8.00066) +Outpt time (%) = 0.101625 (0.122613) +Other time (%) = 25.9702 (31.3337) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/thermal/bar1d_frac_step.screen b/examples/USER/atc/thermal/bar1d_frac_step.screen index 183a00d34b..7bf3ae0d45 100644 --- a/examples/USER/atc/thermal/bar1d_frac_step.screen +++ b/examples/USER/atc/thermal/bar1d_frac_step.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Reading data file ... orthogonal box = (-27.025 -16.215 -16.215) to (27.025 16.215 16.215) 2 by 1 by 2 MPI processor grid @@ -20,17 +20,17 @@ Setting up run ... Memory usage per processor = 19.8816 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.6428 -2710.8793 154.52519 39.965279 24 - 100 0.66 -2518.1866 -2595.4493 154.52519 22.500023 24 + 100 0.62 -2518.1866 -2595.4493 154.52519 22.500023 24 200 1.3 -2568.5847 -2645.8474 154.52519 22.500023 24 300 1.9 -2559.7999 -2637.0626 154.52519 22.500023 24 - 400 2.5 -2558.3822 -2635.6449 154.52519 22.500023 24 -Loop time of 2.50287 on 4 procs for 400 steps with 1440 atoms + 400 2.6 -2558.3822 -2635.6449 154.52519 22.500023 24 +Loop time of 2.5666 on 4 procs for 400 steps with 1440 atoms -Pair time (%) = 1.43393 (57.2913) -Neigh time (%) = 0.570088 (22.7774) -Comm time (%) = 0.288469 (11.5255) -Outpt time (%) = 0.000807345 (0.0322568) -Other time (%) = 0.209579 (8.37353) +Pair time (%) = 1.4451 (56.3041) +Neigh time (%) = 0.579919 (22.5948) +Comm time (%) = 0.328818 (12.8114) +Outpt time (%) = 0.00081706 (0.0318344) +Other time (%) = 0.211944 (8.25779) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -54,113 +54,113 @@ Setting up run ... Memory usage per processor = 26.532 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2558.3822 -2635.6449 154.52519 22.500023 24 - 100 0.66 -2552.5043 -2632.8749 156.62853 23.405103 24.24501 - 200 1.3 -2549.8719 -2634.1326 158.91067 24.537953 24.510846 + 100 0.68 -2552.5043 -2632.8749 156.62853 23.405103 24.24501 + 200 1.4 -2549.8719 -2634.1326 158.91067 24.537953 24.510846 300 2 -2545.083 -2628.7145 161.33532 24.354702 24.793283 400 2.7 -2542.0333 -2630.2815 165.63086 25.699172 25.293653 - 500 3.3 -2539.6855 -2626.4322 168.67671 25.261904 25.648452 - 600 5.7 -2537.684 -2628.9976 171.74862 26.591857 26.006286 - 700 6.7 -2534.3129 -2623.8423 174.55244 26.072259 26.332891 - 800 7.9 -2533.4405 -2621.8368 176.45846 25.742306 26.554915 - 900 8.6 -2534.1228 -2623.6956 178.22609 26.084904 26.760819 - 1000 9.3 -2531.8714 -2622.5054 179.14012 26.393948 26.867291 - 1100 10 -2532.8133 -2624.0546 180.82964 26.57081 27.064097 - 1200 11 -2529.4099 -2622.3883 182.33958 27.076676 27.239983 - 1300 12 -2530.8526 -2622.632 183.69362 26.727531 27.39771 - 1400 13 -2524.224 -2618.001 185.22706 27.309211 27.576333 - 1500 14 -2528.5455 -2625.7848 186.81972 28.317519 27.761855 - 1600 14 -2525.517 -2623.0676 188.31399 28.408145 27.935918 - 1700 15 -2525.1661 -2618.5626 188.27434 27.198421 27.931299 - 1800 16 -2524.8789 -2622.1289 189.17398 28.320604 28.036093 - 1900 16 -2521.3182 -2616.9976 189.99006 27.863221 28.131155 - 2000 17 -2524.9482 -2622.0399 191.26094 28.274519 28.279195 - 2100 18 -2519.3593 -2615.432 192.0516 27.977779 28.371295 - 2200 19 -2520.8632 -2618.5921 192.79971 28.460108 28.45844 - 2300 19 -2517.3073 -2615.3736 193.39264 28.55832 28.527508 - 2400 20 -2520.0587 -2618.6888 194.56198 28.722533 28.66372 - 2500 21 -2523.7628 -2620.4444 193.95494 28.155125 28.593008 - 2600 22 -2520.3049 -2616.8463 193.8447 28.114265 28.580167 - 2700 23 -2518.6173 -2617.33 194.44248 28.746593 28.649799 - 2800 23 -2519.9088 -2619.7533 195.22023 29.076198 28.740396 - 2900 24 -2518.2877 -2617.8408 195.71077 28.991324 28.797537 - 3000 26 -2519.7894 -2619.1288 196.33228 28.929071 28.869935 - 3100 27 -2517.6906 -2618.7609 196.62015 29.433147 28.903467 - 3200 27 -2520.7444 -2617.9402 196.13681 28.304817 28.847164 - 3300 28 -2519.6307 -2615.5967 196.07965 27.946722 28.840507 - 3400 29 -2518.1719 -2616.9329 196.66214 28.76065 28.908359 - 3500 30 -2518.6985 -2616.6925 196.59502 28.537311 28.90054 - 3600 30 -2519.0042 -2618.7537 197.35088 29.048524 28.988587 - 3700 31 -2518.3943 -2616.1502 196.85544 28.467961 28.930875 - 3800 32 -2514.9161 -2613.9237 197.35119 28.832463 28.988623 - 3900 32 -2518.3393 -2617.5157 197.36535 28.881624 28.990272 - 4000 33 -2519.4322 -2618.5633 196.14318 28.868422 28.847906 - 4100 34 -2519.058 -2616.3128 196.64923 28.322019 28.906854 - 4200 34 -2518.7765 -2621.3015 197.08878 29.856777 28.958056 - 4300 35 -2518.2567 -2618.9544 197.14618 29.324669 28.964742 - 4400 36 -2514.8229 -2610.4412 198.37372 27.845463 29.107733 - 4500 36 -2518.6999 -2621.3277 199.20162 29.886727 29.204172 - 4600 37 -2517.9045 -2615.9276 198.4982 28.545758 29.122233 - 4700 38 -2516.7228 -2615.8136 198.68483 28.856684 29.143974 - 4800 38 -2520.2107 -2619.749 198.0603 28.986989 29.071224 - 4900 39 -2517.4831 -2618.4664 198.0633 29.407828 29.071574 - 5000 40 -2518.3202 -2618.3372 198.00689 29.126411 29.065003 - 5100 40 -2517.7374 -2615.8784 198.14951 28.580106 29.081616 - 5200 41 -2519.2208 -2617.7451 197.42033 28.691739 28.996677 - 5300 42 -2517.6707 -2617.7618 197.94662 29.147992 29.057983 - 5400 43 -2516.8563 -2616.1453 196.81438 28.914436 28.926093 - 5500 43 -2518.1049 -2615.5854 196.97376 28.387729 28.944658 - 5600 45 -2519.4547 -2617.9107 196.82232 28.67181 28.927017 - 5700 46 -2515.4908 -2614.9193 198.10022 28.955028 29.075874 - 5800 47 -2517.5156 -2614.7566 199.09678 28.317986 29.19196 - 5900 48 -2514.4073 -2611.889 199.59808 28.38812 29.250354 - 6000 49 -2515.9884 -2617.0167 199.84825 29.420913 29.279495 - 6100 49 -2519.0803 -2616.8917 198.58963 28.484096 29.132884 - 6200 50 -2520.7756 -2615.8458 196.59931 27.685828 28.90104 - 6300 51 -2523.3359 -2619.8562 195.68645 28.108116 28.794704 - 6400 51 -2520.2637 -2618.5459 195.57653 28.621217 28.7819 - 6500 52 -2517.5582 -2617.516 196.18102 29.109158 28.852314 - 6600 53 -2517.2535 -2616.6764 196.40618 28.953418 28.878542 - 6700 54 -2519.3703 -2618.718 197.16334 28.931504 28.966741 - 6800 54 -2518.4833 -2615.1878 197.01299 28.161747 28.949228 - 6900 55 -2520.6821 -2618.6087 196.52515 28.517655 28.892402 - 7000 56 -2520.5353 -2616.7065 195.86855 28.006459 28.815917 - 7100 56 -2517.9476 -2620.0888 195.84161 29.745001 28.812778 - 7200 57 -2520.3188 -2619.9923 196.29834 29.026379 28.865981 - 7300 58 -2520.019 -2617.5856 196.51155 28.412825 28.890817 - 7400 59 -2517.3548 -2615.9011 196.63984 28.698129 28.905761 - 7500 59 -2519.1854 -2614.7882 197.14349 27.84093 28.964429 - 7600 60 -2520.2412 -2618.2459 196.4216 28.540386 28.880339 - 7700 61 -2519.5564 -2619.0182 196.41019 28.964734 28.87901 - 7800 61 -2515.8187 -2614.3055 196.96013 28.680787 28.94307 - 7900 62 -2517.7437 -2618.3389 197.99869 29.294776 29.064048 - 8000 63 -2516.1958 -2615.3797 198.1845 28.883784 29.085692 - 8100 63 -2512.7208 -2611.2195 199.13814 28.684256 29.196778 - 8200 65 -2512.9493 -2612.2569 199.29238 28.91983 29.214744 - 8300 65 -2513.7878 -2615.9616 199.93983 29.754506 29.290163 - 8400 66 -2513.8883 -2612.4143 200.2124 28.692219 29.321914 - 8500 67 -2513.5448 -2613.6577 201.25162 29.154345 29.442968 - 8600 68 -2514.0373 -2615.8877 201.30457 29.660325 29.449136 - 8700 69 -2516.4725 -2617.5851 202.01401 29.445459 29.531776 - 8800 69 -2512.447 -2613.6919 202.6094 29.483999 29.601131 - 8900 70 -2511.2282 -2614.8801 203.35526 30.18495 29.688013 - 9000 71 -2513.6189 -2614.7829 203.42457 29.460442 29.696086 - 9100 71 -2516.2403 -2616.7038 203.00618 29.256458 29.647349 - 9200 72 -2513.5758 -2614.8621 202.67684 29.496061 29.608986 - 9300 73 -2511.9519 -2611.571 202.93946 29.010549 29.639577 - 9400 73 -2512.0828 -2613.4151 202.91769 29.509457 29.637042 - 9500 74 -2513.3277 -2613.1558 203.15617 29.071383 29.664821 - 9600 75 -2511.4011 -2613.9597 203.2571 29.866546 29.676579 - 9700 75 -2512.7013 -2612.2983 202.78084 29.004111 29.621101 - 9800 76 -2511.842 -2613.6997 203.42265 29.662439 29.695862 - 9900 77 -2514.1908 -2615.9923 202.92404 29.646084 29.637782 - 10000 77 -2515.2188 -2615.5109 202.63891 29.206539 29.604568 -Loop time of 77.4538 on 4 procs for 10000 steps with 1440 atoms + 500 3.4 -2539.6855 -2626.4322 168.67671 25.261904 25.648452 + 600 4.1 -2537.684 -2628.9976 171.74862 26.591857 26.006286 + 700 4.8 -2534.3129 -2623.8423 174.55244 26.072259 26.332891 + 800 5.4 -2533.4405 -2621.8368 176.45846 25.742306 26.554915 + 900 6.1 -2534.1228 -2623.6956 178.22609 26.084904 26.760819 + 1000 6.7 -2531.8714 -2622.5054 179.14012 26.393948 26.867291 + 1100 7.4 -2532.8133 -2624.0546 180.82964 26.57081 27.064097 + 1200 8.1 -2529.4099 -2622.3883 182.33958 27.076676 27.239983 + 1300 8.8 -2530.8526 -2622.632 183.69362 26.727531 27.39771 + 1400 9.4 -2524.224 -2618.001 185.22706 27.309211 27.576333 + 1500 10 -2528.5455 -2625.7848 186.81972 28.317519 27.761855 + 1600 11 -2525.517 -2623.0676 188.31399 28.408145 27.935918 + 1700 11 -2525.1661 -2618.5626 188.27434 27.198421 27.931299 + 1800 12 -2524.8789 -2622.1289 189.17398 28.320604 28.036093 + 1900 13 -2521.3182 -2616.9976 189.99006 27.863221 28.131155 + 2000 13 -2524.9482 -2622.0399 191.26094 28.274519 28.279195 + 2100 14 -2519.3593 -2615.432 192.0516 27.977779 28.371295 + 2200 15 -2520.8632 -2618.5921 192.79971 28.460108 28.45844 + 2300 15 -2517.3073 -2615.3736 193.39264 28.55832 28.527508 + 2400 16 -2520.0587 -2618.6888 194.56198 28.722533 28.66372 + 2500 17 -2523.7628 -2620.4444 193.95494 28.155125 28.593008 + 2600 18 -2520.3049 -2616.8463 193.8447 28.114265 28.580167 + 2700 18 -2518.6173 -2617.33 194.44248 28.746593 28.649799 + 2800 19 -2519.9088 -2619.7533 195.22023 29.076198 28.740396 + 2900 20 -2518.2877 -2617.8408 195.71077 28.991324 28.797537 + 3000 20 -2519.7894 -2619.1288 196.33228 28.929071 28.869935 + 3100 21 -2517.6906 -2618.7609 196.62015 29.433147 28.903467 + 3200 22 -2520.7444 -2617.9402 196.13681 28.304817 28.847164 + 3300 22 -2519.6307 -2615.5967 196.07965 27.946722 28.840507 + 3400 23 -2518.1719 -2616.9329 196.66214 28.76065 28.908359 + 3500 24 -2518.6985 -2616.6925 196.59502 28.537311 28.90054 + 3600 24 -2519.0042 -2618.7537 197.35088 29.048524 28.988587 + 3700 25 -2518.3943 -2616.1502 196.85544 28.467961 28.930875 + 3800 26 -2514.9161 -2613.9237 197.35119 28.832463 28.988623 + 3900 26 -2518.3393 -2617.5157 197.36535 28.881624 28.990272 + 4000 27 -2519.4322 -2618.5633 196.14318 28.868422 28.847906 + 4100 27 -2519.058 -2616.3128 196.64923 28.322019 28.906854 + 4200 28 -2518.7765 -2621.3015 197.08878 29.856777 28.958056 + 4300 29 -2518.2567 -2618.9544 197.14618 29.324669 28.964742 + 4400 29 -2514.8229 -2610.4412 198.37372 27.845463 29.107733 + 4500 30 -2518.6999 -2621.3277 199.20162 29.886727 29.204172 + 4600 31 -2517.9045 -2615.9276 198.4982 28.545758 29.122233 + 4700 31 -2516.7228 -2615.8136 198.68483 28.856684 29.143974 + 4800 32 -2520.2107 -2619.749 198.0603 28.986989 29.071224 + 4900 33 -2517.4831 -2618.4664 198.0633 29.407828 29.071574 + 5000 34 -2518.3202 -2618.3372 198.00689 29.126411 29.065003 + 5100 34 -2517.7374 -2615.8784 198.14951 28.580106 29.081616 + 5200 35 -2519.2208 -2617.7451 197.42033 28.691739 28.996677 + 5300 35 -2517.6707 -2617.7618 197.94662 29.147992 29.057983 + 5400 36 -2516.8563 -2616.1453 196.81438 28.914436 28.926093 + 5500 37 -2518.1049 -2615.5854 196.97376 28.387729 28.944658 + 5600 37 -2519.4547 -2617.9107 196.82232 28.67181 28.927017 + 5700 38 -2515.4908 -2614.9193 198.10022 28.955028 29.075874 + 5800 39 -2517.5156 -2614.7566 199.09678 28.317986 29.19196 + 5900 39 -2514.4073 -2611.889 199.59808 28.38812 29.250354 + 6000 40 -2515.9884 -2617.0167 199.84825 29.420913 29.279495 + 6100 41 -2519.0803 -2616.8917 198.58963 28.484096 29.132884 + 6200 41 -2520.7756 -2615.8458 196.59931 27.685828 28.90104 + 6300 42 -2523.3359 -2619.8562 195.68645 28.108116 28.794704 + 6400 43 -2520.2637 -2618.5459 195.57653 28.621217 28.7819 + 6500 43 -2517.5582 -2617.516 196.18102 29.109158 28.852314 + 6600 44 -2517.2535 -2616.6764 196.40618 28.953418 28.878542 + 6700 45 -2519.3703 -2618.718 197.16334 28.931504 28.966741 + 6800 45 -2518.4833 -2615.1878 197.01299 28.161747 28.949228 + 6900 46 -2520.6821 -2618.6087 196.52515 28.517655 28.892402 + 7000 47 -2520.5353 -2616.7065 195.86855 28.006459 28.815917 + 7100 47 -2517.9476 -2620.0888 195.84161 29.745001 28.812778 + 7200 48 -2520.3188 -2619.9923 196.29834 29.026379 28.865981 + 7300 49 -2520.019 -2617.5856 196.51155 28.412825 28.890817 + 7400 49 -2517.3548 -2615.9011 196.63984 28.698129 28.905761 + 7500 50 -2519.1854 -2614.7882 197.14349 27.84093 28.964429 + 7600 51 -2520.2412 -2618.2459 196.4216 28.540386 28.880339 + 7700 51 -2519.5564 -2619.0182 196.41019 28.964734 28.87901 + 7800 52 -2515.8187 -2614.3055 196.96013 28.680787 28.94307 + 7900 53 -2517.7437 -2618.3389 197.99869 29.294776 29.064048 + 8000 53 -2516.1958 -2615.3797 198.1845 28.883784 29.085692 + 8100 54 -2512.7208 -2611.2195 199.13814 28.684256 29.196778 + 8200 55 -2512.9493 -2612.2569 199.29238 28.91983 29.214744 + 8300 55 -2513.7878 -2615.9616 199.93983 29.754506 29.290163 + 8400 56 -2513.8883 -2612.4143 200.2124 28.692219 29.321914 + 8500 57 -2513.5448 -2613.6577 201.25162 29.154345 29.442968 + 8600 57 -2514.0373 -2615.8877 201.30457 29.660325 29.449136 + 8700 58 -2516.4725 -2617.5851 202.01401 29.445459 29.531776 + 8800 59 -2512.447 -2613.6919 202.6094 29.483999 29.601131 + 8900 59 -2511.2282 -2614.8801 203.35526 30.18495 29.688013 + 9000 60 -2513.6189 -2614.7829 203.42457 29.460442 29.696086 + 9100 61 -2516.2403 -2616.7038 203.00618 29.256458 29.647349 + 9200 61 -2513.5758 -2614.8621 202.67684 29.496061 29.608986 + 9300 62 -2511.9519 -2611.571 202.93946 29.010549 29.639577 + 9400 63 -2512.0828 -2613.4151 202.91769 29.509457 29.637042 + 9500 63 -2513.3277 -2613.1558 203.15617 29.071383 29.664821 + 9600 64 -2511.4011 -2613.9597 203.2571 29.866546 29.676579 + 9700 65 -2512.7013 -2612.2983 202.78084 29.004111 29.621101 + 9800 65 -2511.842 -2613.6997 203.42265 29.662439 29.695862 + 9900 66 -2514.1908 -2615.9923 202.92404 29.646084 29.637782 + 10000 66 -2515.2188 -2615.5109 202.63891 29.206539 29.604568 +Loop time of 66.4997 on 4 procs for 10000 steps with 1440 atoms -Pair time (%) = 36.4608 (47.0743) -Neigh time (%) = 14.9246 (19.269) -Comm time (%) = 12.5489 (16.2018) -Outpt time (%) = 0.0317135 (0.0409451) -Other time (%) = 13.4878 (17.414) +Pair time (%) = 35.5378 (53.4405) +Neigh time (%) = 14.3252 (21.5417) +Comm time (%) = 6.75917 (10.1642) +Outpt time (%) = 0.0329297 (0.0495186) +Other time (%) = 9.84465 (14.8041) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/thermal/bar1d_hoover.screen b/examples/USER/atc/thermal/bar1d_hoover.screen index 8b0d719071..26641382db 100644 --- a/examples/USER/atc/thermal/bar1d_hoover.screen +++ b/examples/USER/atc/thermal/bar1d_hoover.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Reading data file ... orthogonal box = (-37.835 -16.215 -16.215) to (37.835 16.215 16.215) 4 by 1 by 1 MPI processor grid @@ -23,17 +23,17 @@ Setting up run ... Memory usage per processor = 53.7491 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -3635.4921 -3841.4065 412.06718 39.976852 20 - 100 1.3 -3633.2821 -3735.9436 412.06718 19.931021 20 - 200 2.4 -3633.7032 -3745.5364 412.06718 21.711641 20 - 300 3.4 -3633.3886 -3737.9656 412.06718 20.30289 20 - 400 4.5 -3633.276 -3743.2469 412.06718 21.350106 20 -Loop time of 4.53745 on 4 procs for 400 steps with 2016 atoms + 100 1.1 -3633.2821 -3735.9436 412.06718 19.931021 20 + 200 2.2 -3633.7032 -3745.5364 412.06718 21.711641 20 + 300 3.3 -3633.3886 -3737.9656 412.06718 20.30289 20 + 400 4.3 -3633.276 -3743.2469 412.06718 21.350106 20 +Loop time of 4.33032 on 4 procs for 400 steps with 2016 atoms -Pair time (%) = 2.0512 (45.206) -Neigh time (%) = 0.873153 (19.2433) -Comm time (%) = 0.597278 (13.1633) -Outpt time (%) = 0.00159609 (0.035176) -Other time (%) = 1.01422 (22.3523) +Pair time (%) = 2.08775 (48.2123) +Neigh time (%) = 0.859781 (19.8549) +Comm time (%) = 0.397764 (9.18557) +Outpt time (%) = 0.00166154 (0.0383699) +Other time (%) = 0.983365 (22.7088) Nlocal: 504 ave 504 max 504 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -62,58 +62,58 @@ Step CPU TotEng PotEng AtC[1] Temp AtC[2] 300 3.5 -3630.2807 -3738.4664 441.08703 21.003524 22.069386 400 4.7 -3628.7648 -3738.253 445.01494 21.256382 22.245365 500 5.8 -3628.6774 -3736.2098 448.44051 20.876689 22.398838 - 600 8.2 -3629.0146 -3738.7086 451.21751 21.296345 22.523254 - 700 9.3 -3629.4762 -3735.9701 453.6179 20.675069 22.630797 - 800 11 -3628.5517 -3737.9603 455.96852 21.240918 22.73611 - 900 12 -3627.9946 -3734.9525 458.36001 20.765138 22.843254 - 1000 13 -3627.1175 -3734.63 460.8795 20.872814 22.956133 - 1100 14 -3625.5617 -3736.2377 463.50068 21.486986 23.073567 - 1200 16 -3625.1174 -3735.9751 466.03 21.522261 23.186887 - 1300 17 -3623.7322 -3738.0095 468.52626 22.186143 23.298725 - 1400 18 -3622.477 -3733.4261 471.32308 21.540006 23.424029 - 1500 19 -3620.9818 -3734.3366 474.23412 22.007035 23.55445 - 1600 20 -3619.2598 -3731.8302 477.03372 21.854767 23.679878 - 1700 22 -3617.6892 -3731.965 479.84714 22.185839 23.805926 - 1800 23 -3616.4338 -3730.6552 482.89708 22.175296 23.94257 - 1900 24 -3614.9486 -3731.4426 485.8722 22.616502 24.075862 - 2000 25 -3612.9578 -3730.0656 488.82273 22.735673 24.208052 - 2100 26 -3611.6636 -3730.1037 491.71943 22.994329 24.337831 - 2200 29 -3609.638 -3726.0041 494.55968 22.591684 24.465081 - 2300 31 -3607.7636 -3726.2043 497.44291 22.994443 24.594256 - 2400 32 -3606.1931 -3729.5114 500.355 23.9414 24.724724 - 2500 33 -3605.654 -3728.5288 502.92122 23.85529 24.839697 - 2600 34 -3604.6683 -3726.5822 505.03954 23.668739 24.934602 - 2700 35 -3603.4727 -3727.5047 507.08456 24.079967 25.026224 - 2800 37 -3601.3844 -3722.0574 509.55631 23.42783 25.136963 - 2900 38 -3599.1203 -3724.1692 512.37703 24.277383 25.263338 - 3000 39 -3597.4403 -3722.913 515.29334 24.359653 25.393995 - 3100 40 -3596.4637 -3721.0822 517.95476 24.193817 25.513233 - 3200 41 -3595.7063 -3720.5662 520.17135 24.240706 25.612541 - 3300 43 -3594.7208 -3723.5103 522.05786 25.003593 25.697061 - 3400 44 -3595.1342 -3723.1049 523.68038 24.844616 25.769754 - 3500 45 -3594.1992 -3722.8206 524.96184 24.970947 25.827166 - 3600 46 -3592.921 -3718.6757 526.62229 24.414414 25.901558 - 3700 48 -3592.0787 -3722.0021 528.37927 25.223739 25.980275 - 3800 49 -3591.4326 -3720.3866 529.9943 25.035536 26.052632 - 3900 51 -3591.1339 -3719.2518 531.21478 24.873215 26.107312 - 4000 52 -3588.7466 -3717.6921 532.70635 25.033882 26.174138 - 4100 54 -3586.8667 -3716.2661 534.88978 25.121998 26.27196 - 4200 55 -3585.4841 -3715.0705 537.1895 25.158292 26.374993 - 4300 56 -3583.4751 -3715.4056 539.48252 25.613395 26.477725 - 4400 58 -3582.8059 -3716.1375 541.63579 25.885404 26.574196 - 4500 59 -3582.2104 -3717.0156 543.25614 26.171504 26.646792 - 4600 60 -3580.8062 -3712.9347 545.04092 25.65184 26.726754 - 4700 61 -3579.0105 -3714.252 547.03816 26.256204 26.816235 - 4800 62 -3577.652 -3714.1416 549.10337 26.49851 26.908761 - 4900 64 -3576.446 -3714.0514 551.00751 26.715137 26.994071 - 5000 65 -3574.4655 -3713.6631 553.07998 27.024264 27.086922 -Loop time of 64.9415 on 4 procs for 5000 steps with 2016 atoms + 600 7 -3629.0146 -3738.7086 451.21751 21.296345 22.523254 + 700 8.2 -3629.4762 -3735.9701 453.6179 20.675069 22.630797 + 800 9.3 -3628.5517 -3737.9603 455.96852 21.240918 22.73611 + 900 10 -3627.9946 -3734.9525 458.36001 20.765138 22.843254 + 1000 12 -3627.1175 -3734.63 460.8795 20.872814 22.956133 + 1100 13 -3625.5617 -3736.2377 463.50068 21.486986 23.073567 + 1200 14 -3625.1174 -3735.9751 466.03 21.522261 23.186887 + 1300 15 -3623.7322 -3738.0095 468.52626 22.186143 23.298725 + 1400 16 -3622.477 -3733.4261 471.32308 21.540006 23.424029 + 1500 17 -3620.9818 -3734.3366 474.23412 22.007035 23.55445 + 1600 19 -3619.2598 -3731.8302 477.03372 21.854767 23.679878 + 1700 20 -3617.6892 -3731.965 479.84714 22.185839 23.805926 + 1800 21 -3616.4338 -3730.6552 482.89708 22.175296 23.94257 + 1900 22 -3614.9486 -3731.4426 485.8722 22.616502 24.075862 + 2000 23 -3612.9578 -3730.0656 488.82273 22.735673 24.208052 + 2100 25 -3611.6636 -3730.1037 491.71943 22.994329 24.337831 + 2200 26 -3609.638 -3726.0041 494.55968 22.591684 24.465081 + 2300 27 -3607.7636 -3726.2043 497.44291 22.994443 24.594256 + 2400 28 -3606.1931 -3729.5114 500.355 23.9414 24.724724 + 2500 29 -3605.654 -3728.5288 502.92122 23.85529 24.839697 + 2600 31 -3604.6683 -3726.5822 505.03954 23.668739 24.934602 + 2700 32 -3603.4727 -3727.5047 507.08456 24.079967 25.026224 + 2800 33 -3601.3844 -3722.0574 509.55631 23.42783 25.136963 + 2900 34 -3599.1203 -3724.1692 512.37703 24.277383 25.263338 + 3000 35 -3597.4403 -3722.913 515.29334 24.359653 25.393995 + 3100 36 -3596.4637 -3721.0822 517.95476 24.193817 25.513233 + 3200 38 -3595.7063 -3720.5662 520.17135 24.240706 25.612541 + 3300 39 -3594.7208 -3723.5103 522.05786 25.003593 25.697061 + 3400 40 -3595.1342 -3723.1049 523.68038 24.844616 25.769754 + 3500 41 -3594.1992 -3722.8206 524.96184 24.970947 25.827166 + 3600 42 -3592.921 -3718.6757 526.62229 24.414414 25.901558 + 3700 44 -3592.0787 -3722.0021 528.37927 25.223739 25.980275 + 3800 45 -3591.4326 -3720.3866 529.9943 25.035536 26.052632 + 3900 46 -3591.1339 -3719.2518 531.21478 24.873215 26.107312 + 4000 47 -3588.7466 -3717.6921 532.70635 25.033882 26.174138 + 4100 48 -3586.8667 -3716.2661 534.88978 25.121998 26.27196 + 4200 49 -3585.4841 -3715.0705 537.1895 25.158292 26.374993 + 4300 51 -3583.4751 -3715.4056 539.48252 25.613395 26.477725 + 4400 52 -3582.8059 -3716.1375 541.63579 25.885404 26.574196 + 4500 53 -3582.2104 -3717.0156 543.25614 26.171504 26.646792 + 4600 54 -3580.8062 -3712.9347 545.04092 25.65184 26.726754 + 4700 55 -3579.0105 -3714.252 547.03816 26.256204 26.816235 + 4800 57 -3577.652 -3714.1416 549.10337 26.49851 26.908761 + 4900 58 -3576.446 -3714.0514 551.00751 26.715137 26.994071 + 5000 59 -3574.4655 -3713.6631 553.07998 27.024264 27.086922 +Loop time of 59.0454 on 4 procs for 5000 steps with 2016 atoms -Pair time (%) = 25.9496 (39.9584) -Neigh time (%) = 11.1247 (17.1303) -Comm time (%) = 7.93018 (12.2113) -Outpt time (%) = 0.0381702 (0.0587763) -Other time (%) = 19.899 (30.6414) +Pair time (%) = 25.6065 (43.3675) +Neigh time (%) = 10.7644 (18.2308) +Comm time (%) = 5.77386 (9.77869) +Outpt time (%) = 0.0382836 (0.0648377) +Other time (%) = 16.8623 (28.5582) Nlocal: 504 ave 504 max 504 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/thermal/bar1d_interpolate.screen b/examples/USER/atc/thermal/bar1d_interpolate.screen index ef81d3b768..2009805abb 100644 --- a/examples/USER/atc/thermal/bar1d_interpolate.screen +++ b/examples/USER/atc/thermal/bar1d_interpolate.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Reading data file ... orthogonal box = (-27.025 -16.215 -16.215) to (27.025 16.215 16.215) 2 by 1 by 2 MPI processor grid @@ -20,17 +20,17 @@ Setting up run ... Memory usage per processor = 50.9732 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.6428 -2710.8793 412.06718 39.965279 20 - 100 0.76 -2537.6764 -2606.3542 412.06718 20 20 + 100 0.74 -2537.6764 -2606.3542 412.06718 20 20 200 1.5 -2584.8754 -2653.5532 412.06718 20 20 - 300 2.3 -2575.3126 -2643.9904 412.06718 20 20 - 400 3 -2573.4199 -2642.0977 412.06718 20 20 -Loop time of 3.00967 on 4 procs for 400 steps with 1440 atoms + 300 2.2 -2575.3126 -2643.9904 412.06718 20 20 + 400 2.9 -2573.4199 -2642.0977 412.06718 20 20 +Loop time of 2.91796 on 4 procs for 400 steps with 1440 atoms -Pair time (%) = 1.42262 (47.2682) -Neigh time (%) = 0.581221 (19.3118) -Comm time (%) = 0.261314 (8.68247) -Outpt time (%) = 0.00157505 (0.052333) -Other time (%) = 0.742944 (24.6852) +Pair time (%) = 1.38784 (47.5619) +Neigh time (%) = 0.581149 (19.9163) +Comm time (%) = 0.202661 (6.94529) +Outpt time (%) = 0.00155389 (0.0532527) +Other time (%) = 0.74476 (25.5233) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -53,14 +53,14 @@ Setting up run ... Memory usage per processor = 55.72 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 400 0 -2573.4199 -2642.0977 412.06718 20 20 - 500 0.98 -2573.5342 -2643.6832 433.11971 20.428433 21.712432 -Loop time of 0.979355 on 4 procs for 100 steps with 1440 atoms + 500 0.85 -2573.5342 -2643.6832 433.11971 20.428433 21.712432 +Loop time of 0.849101 on 4 procs for 100 steps with 1440 atoms -Pair time (%) = 0.364224 (37.1902) -Neigh time (%) = 0.151928 (15.5131) -Comm time (%) = 0.104 (10.6193) -Outpt time (%) = 0.000391006 (0.0399249) -Other time (%) = 0.358811 (36.6375) +Pair time (%) = 0.346186 (40.7709) +Neigh time (%) = 0.145595 (17.147) +Comm time (%) = 0.0481115 (5.66617) +Outpt time (%) = 0.00038749 (0.0456353) +Other time (%) = 0.30882 (36.3703) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -84,113 +84,113 @@ Setting up run ... Memory usage per processor = 55.72 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.5342 -2643.6832 433.11971 20.428433 21.712432 - 100 0.94 -2573.5097 -2644.702 436.57572 20.732249 21.867268 - 200 1.9 -2573.5112 -2641.7502 439.66841 19.872211 22.005828 - 300 3.8 -2573.3491 -2646.3078 442.69161 21.246649 22.141274 - 400 4.7 -2573.2822 -2641.2514 445.36751 19.793633 22.261161 - 500 5.7 -2572.8845 -2643.9862 447.90976 20.705853 22.375059 - 600 6.9 -2572.6755 -2641.3224 450.33699 19.990965 22.483804 - 700 7.8 -2572.2821 -2642.5297 452.633 20.457107 22.586671 - 800 8.7 -2571.8547 -2641.9891 454.79418 20.424169 22.683497 - 900 9.6 -2571.4933 -2642.7882 456.85387 20.762116 22.775775 - 1000 10 -2571.0496 -2643.7527 458.82574 21.172182 22.86412 - 1100 11 -2570.5809 -2641.69 460.75038 20.708018 22.950348 - 1200 12 -2570.1887 -2641.7751 462.58586 20.847009 23.032581 - 1300 13 -2569.6728 -2640.1746 464.33069 20.531153 23.110754 - 1400 14 -2569.1102 -2641.2988 465.97998 21.022351 23.184646 - 1500 15 -2568.6933 -2641.6758 467.72853 21.25356 23.262985 - 1600 16 -2568.3126 -2639.4799 469.33389 20.724972 23.334908 - 1700 17 -2567.8917 -2641.4173 470.85034 21.411743 23.402849 - 1800 18 -2567.416 -2642.3747 472.3574 21.829085 23.470369 - 1900 18 -2567.0152 -2640.9335 473.92673 21.526078 23.540678 - 2000 19 -2566.5969 -2640.5435 475.40816 21.534312 23.607049 - 2100 20 -2566.1052 -2638.4679 476.80477 21.073068 23.66962 - 2200 21 -2565.5495 -2641.5032 478.14213 22.118844 23.729537 - 2300 23 -2565.1398 -2639.5956 479.53019 21.682594 23.791726 - 2400 24 -2564.732 -2637.9249 480.87877 21.314827 23.852145 - 2500 25 -2564.3944 -2638.6441 482.2304 21.622593 23.912701 - 2600 26 -2563.8222 -2641.7424 483.47432 22.691525 23.968431 - 2700 27 -2563.3329 -2639.2173 484.77559 22.098628 24.026731 - 2800 28 -2562.8806 -2636.6059 486.01573 21.469866 24.082292 - 2900 29 -2562.3465 -2638.8817 487.25366 22.288159 24.137755 - 3000 30 -2561.8757 -2635.0869 488.43148 21.320176 24.190523 - 3100 31 -2561.4471 -2635.1227 489.60154 21.455403 24.242945 - 3200 32 -2561.0263 -2636.215 490.82935 21.896066 24.297953 - 3300 32 -2560.5777 -2639.0266 491.97068 22.845446 24.349088 - 3400 33 -2560.0712 -2638.4176 493.06997 22.815602 24.398338 - 3500 34 -2559.6348 -2634.4135 494.16582 21.776629 24.447435 - 3600 35 -2559.1842 -2635.4811 495.30605 22.218778 24.49852 - 3700 36 -2558.7086 -2636.2754 496.34541 22.588602 24.545086 - 3800 37 -2558.2562 -2636.6903 497.40496 22.841163 24.592556 - 3900 38 -2557.9356 -2635.0878 498.49911 22.467843 24.641576 - 4000 39 -2557.6063 -2635.2544 499.51434 22.612267 24.687061 - 4100 40 -2557.2943 -2635.0249 500.49246 22.636293 24.730882 - 4200 40 -2556.9353 -2635.4961 501.50868 22.878043 24.776412 - 4300 42 -2556.6277 -2635.8313 502.53051 23.065232 24.822192 - 4400 44 -2556.3739 -2632.5904 503.57744 22.195375 24.869096 - 4500 46 -2556.0212 -2633.6191 504.49147 22.59766 24.910047 - 4600 47 -2555.6736 -2637.0356 505.44829 23.693808 24.952915 - 4700 47 -2555.3469 -2635.8282 506.40204 23.437311 24.995645 - 4800 48 -2555.0683 -2637.0806 507.39281 23.883194 25.040034 - 4900 49 -2554.6933 -2634.0013 508.23979 23.095678 25.07798 - 5000 50 -2554.4138 -2634.5914 509.20047 23.34888 25.121021 - 5100 51 -2554.0316 -2631.8029 510.10292 22.648143 25.161453 - 5200 52 -2553.7548 -2635.4247 511.03731 23.783481 25.203316 - 5300 53 -2553.3812 -2634.282 511.87478 23.559504 25.240836 - 5400 54 -2553.0678 -2632.9241 512.77374 23.255322 25.281111 - 5500 55 -2552.7082 -2634.3549 513.6816 23.776717 25.321786 - 5600 55 -2552.3171 -2634.1375 514.44071 23.827315 25.355796 - 5700 56 -2551.9607 -2631.5049 515.35773 23.164428 25.39688 - 5800 57 -2551.496 -2633.1155 516.19921 23.768789 25.43458 - 5900 58 -2551.2035 -2632.1116 517.07471 23.561628 25.473805 - 6000 59 -2550.7722 -2637.2148 517.87274 25.173338 25.509558 - 6100 60 -2550.3729 -2635.223 518.677 24.709601 25.545591 - 6200 61 -2550.0239 -2633.7077 519.50465 24.369948 25.582672 - 6300 63 -2549.7022 -2634.9153 520.32051 24.815296 25.619224 - 6400 64 -2549.2302 -2630.2767 521.18099 23.601923 25.657775 - 6500 66 -2548.7701 -2632.1853 521.991 24.291732 25.694065 - 6600 66 -2548.3382 -2629.8213 522.69988 23.729068 25.725825 - 6700 67 -2547.9544 -2634.3457 523.47285 25.158407 25.760456 - 6800 68 -2547.6099 -2632.3242 524.24129 24.670057 25.794884 - 6900 69 -2547.3857 -2630.1042 524.9806 24.088828 25.828006 - 7000 70 -2547.1211 -2631.9693 525.7776 24.70903 25.863714 - 7100 71 -2546.7539 -2631.6181 526.45984 24.713697 25.89428 - 7200 72 -2546.4777 -2629.7492 527.21059 24.249884 25.927915 - 7300 73 -2546.2406 -2629.7818 528.01912 24.32843 25.964139 - 7400 73 -2545.9694 -2632.4927 528.64586 25.196846 25.992218 - 7500 74 -2545.8619 -2630.0613 529.38653 24.520088 26.025402 - 7600 75 -2545.7138 -2632.8388 530.16874 25.372085 26.060447 - 7700 76 -2545.4529 -2628.921 530.86231 24.307131 26.09152 - 7800 77 -2545.166 -2629.3814 531.58154 24.524736 26.123743 - 7900 78 -2544.8001 -2625.4882 532.26268 23.497557 26.15426 - 8000 79 -2544.4118 -2628.3746 532.9236 24.451192 26.183871 - 8100 80 -2544.1166 -2629.2914 533.60356 24.804137 26.214334 - 8200 81 -2543.7942 -2627.1091 534.28788 24.262513 26.244994 - 8300 81 -2543.4804 -2630.0029 534.94382 25.196642 26.274381 - 8400 82 -2543.104 -2632.0263 535.55146 25.895456 26.301605 - 8500 83 -2542.7117 -2627.3589 536.21003 24.650511 26.33111 - 8600 84 -2542.3628 -2627.7464 536.92095 24.86496 26.362961 - 8700 85 -2542.0845 -2628.3592 537.58922 25.124445 26.392901 - 8800 86 -2541.7327 -2628.2907 538.11331 25.206956 26.416381 - 8900 88 -2541.5205 -2628.8127 538.78583 25.420763 26.446512 - 9000 89 -2541.4308 -2628.532 539.48656 25.36513 26.477906 - 9100 90 -2541.3427 -2624.8856 540.08761 24.328917 26.504834 - 9200 91 -2541.2405 -2626.8739 540.65481 24.937701 26.530246 - 9300 92 -2541.1638 -2628.2134 541.35281 25.350118 26.561518 - 9400 93 -2541.0394 -2629.2501 541.97029 25.688239 26.589183 - 9500 94 -2540.8064 -2629.0064 542.46763 25.685128 26.611465 - 9600 95 -2540.6384 -2628.7742 543.13578 25.666436 26.641399 - 9700 96 -2540.3957 -2628.1981 543.7668 25.56933 26.669671 - 9800 97 -2540.1324 -2627.8582 544.32985 25.547048 26.694896 - 9900 98 -2539.8497 -2629.5669 544.90695 26.12696 26.720752 - 10000 99 -2539.5955 -2628.0303 545.50615 25.753491 26.747597 -Loop time of 98.5978 on 4 procs for 10000 steps with 1440 atoms + 100 0.85 -2573.5097 -2644.702 436.57572 20.732249 21.867268 + 200 1.7 -2573.5112 -2641.7502 439.66841 19.872211 22.005828 + 300 2.6 -2573.3491 -2646.3078 442.69161 21.246649 22.141274 + 400 3.4 -2573.2822 -2641.2514 445.36751 19.793633 22.261161 + 500 4.3 -2572.8845 -2643.9862 447.90976 20.705853 22.375059 + 600 5.1 -2572.6755 -2641.3224 450.33699 19.990965 22.483804 + 700 6 -2572.2821 -2642.5297 452.633 20.457107 22.586671 + 800 6.8 -2571.8547 -2641.9891 454.79418 20.424169 22.683497 + 900 7.7 -2571.4933 -2642.7882 456.85387 20.762116 22.775775 + 1000 8.5 -2571.0496 -2643.7527 458.82574 21.172182 22.86412 + 1100 9.3 -2570.5809 -2641.69 460.75038 20.708018 22.950348 + 1200 10 -2570.1887 -2641.7751 462.58586 20.847009 23.032581 + 1300 11 -2569.6728 -2640.1746 464.33069 20.531153 23.110754 + 1400 12 -2569.1102 -2641.2988 465.97998 21.022351 23.184646 + 1500 13 -2568.6933 -2641.6758 467.72853 21.25356 23.262985 + 1600 14 -2568.3126 -2639.4799 469.33389 20.724972 23.334908 + 1700 15 -2567.8917 -2641.4173 470.85034 21.411743 23.402849 + 1800 15 -2567.416 -2642.3747 472.3574 21.829085 23.470369 + 1900 16 -2567.0152 -2640.9335 473.92673 21.526078 23.540678 + 2000 17 -2566.5969 -2640.5435 475.40816 21.534312 23.607049 + 2100 18 -2566.1052 -2638.4679 476.80477 21.073068 23.66962 + 2200 19 -2565.5495 -2641.5032 478.14213 22.118844 23.729537 + 2300 20 -2565.1398 -2639.5956 479.53019 21.682594 23.791726 + 2400 20 -2564.732 -2637.9249 480.87877 21.314827 23.852145 + 2500 21 -2564.3944 -2638.6441 482.2304 21.622593 23.912701 + 2600 22 -2563.8222 -2641.7424 483.47432 22.691525 23.968431 + 2700 23 -2563.3329 -2639.2173 484.77559 22.098628 24.026731 + 2800 24 -2562.8806 -2636.6059 486.01573 21.469866 24.082292 + 2900 25 -2562.3465 -2638.8817 487.25366 22.288159 24.137755 + 3000 26 -2561.8757 -2635.0869 488.43148 21.320176 24.190523 + 3100 26 -2561.4471 -2635.1227 489.60154 21.455403 24.242945 + 3200 27 -2561.0263 -2636.215 490.82935 21.896066 24.297953 + 3300 28 -2560.5777 -2639.0266 491.97068 22.845446 24.349088 + 3400 29 -2560.0712 -2638.4176 493.06997 22.815602 24.398338 + 3500 30 -2559.6348 -2634.4135 494.16582 21.776629 24.447435 + 3600 31 -2559.1842 -2635.4811 495.30605 22.218778 24.49852 + 3700 32 -2558.7086 -2636.2754 496.34541 22.588602 24.545086 + 3800 33 -2558.2562 -2636.6903 497.40496 22.841163 24.592556 + 3900 33 -2557.9356 -2635.0878 498.49911 22.467843 24.641576 + 4000 34 -2557.6063 -2635.2544 499.51434 22.612267 24.687061 + 4100 35 -2557.2943 -2635.0249 500.49246 22.636293 24.730882 + 4200 36 -2556.9353 -2635.4961 501.50868 22.878043 24.776412 + 4300 37 -2556.6277 -2635.8313 502.53051 23.065232 24.822192 + 4400 38 -2556.3739 -2632.5904 503.57744 22.195375 24.869096 + 4500 39 -2556.0212 -2633.6191 504.49147 22.59766 24.910047 + 4600 39 -2555.6736 -2637.0356 505.44829 23.693808 24.952915 + 4700 40 -2555.3469 -2635.8282 506.40204 23.437311 24.995645 + 4800 41 -2555.0683 -2637.0806 507.39281 23.883194 25.040034 + 4900 42 -2554.6933 -2634.0013 508.23979 23.095678 25.07798 + 5000 43 -2554.4138 -2634.5914 509.20047 23.34888 25.121021 + 5100 44 -2554.0316 -2631.8029 510.10292 22.648143 25.161453 + 5200 44 -2553.7548 -2635.4247 511.03731 23.783481 25.203316 + 5300 45 -2553.3812 -2634.282 511.87478 23.559504 25.240836 + 5400 46 -2553.0678 -2632.9241 512.77374 23.255322 25.281111 + 5500 47 -2552.7082 -2634.3549 513.6816 23.776717 25.321786 + 5600 48 -2552.3171 -2634.1375 514.44071 23.827315 25.355796 + 5700 49 -2551.9607 -2631.5049 515.35773 23.164428 25.39688 + 5800 50 -2551.496 -2633.1155 516.19921 23.768789 25.43458 + 5900 50 -2551.2035 -2632.1116 517.07471 23.561628 25.473805 + 6000 51 -2550.7722 -2637.2148 517.87274 25.173338 25.509558 + 6100 52 -2550.3729 -2635.223 518.677 24.709601 25.545591 + 6200 53 -2550.0239 -2633.7077 519.50465 24.369948 25.582672 + 6300 54 -2549.7022 -2634.9153 520.32051 24.815296 25.619224 + 6400 55 -2549.2302 -2630.2767 521.18099 23.601923 25.657775 + 6500 56 -2548.7701 -2632.1853 521.991 24.291732 25.694065 + 6600 57 -2548.3382 -2629.8213 522.69988 23.729068 25.725825 + 6700 57 -2547.9544 -2634.3457 523.47285 25.158407 25.760456 + 6800 58 -2547.6099 -2632.3242 524.24129 24.670057 25.794884 + 6900 59 -2547.3857 -2630.1042 524.9806 24.088828 25.828006 + 7000 60 -2547.1211 -2631.9693 525.7776 24.70903 25.863714 + 7100 61 -2546.7539 -2631.6181 526.45984 24.713697 25.89428 + 7200 62 -2546.4777 -2629.7492 527.21059 24.249884 25.927915 + 7300 62 -2546.2406 -2629.7818 528.01912 24.32843 25.964139 + 7400 63 -2545.9694 -2632.4927 528.64586 25.196846 25.992218 + 7500 64 -2545.8619 -2630.0613 529.38653 24.520088 26.025402 + 7600 65 -2545.7138 -2632.8388 530.16874 25.372085 26.060447 + 7700 66 -2545.4529 -2628.921 530.86231 24.307131 26.09152 + 7800 67 -2545.166 -2629.3814 531.58154 24.524736 26.123743 + 7900 68 -2544.8001 -2625.4882 532.26268 23.497557 26.15426 + 8000 69 -2544.4118 -2628.3746 532.9236 24.451192 26.183871 + 8100 69 -2544.1166 -2629.2914 533.60356 24.804137 26.214334 + 8200 70 -2543.7942 -2627.1091 534.28788 24.262513 26.244994 + 8300 71 -2543.4804 -2630.0029 534.94382 25.196642 26.274381 + 8400 72 -2543.104 -2632.0263 535.55146 25.895456 26.301605 + 8500 73 -2542.7117 -2627.3589 536.21003 24.650511 26.33111 + 8600 74 -2542.3628 -2627.7464 536.92095 24.86496 26.362961 + 8700 74 -2542.0845 -2628.3592 537.58922 25.124445 26.392901 + 8800 75 -2541.7327 -2628.2907 538.11331 25.206956 26.416381 + 8900 76 -2541.5205 -2628.8127 538.78583 25.420763 26.446512 + 9000 77 -2541.4308 -2628.532 539.48656 25.36513 26.477906 + 9100 78 -2541.3427 -2624.8856 540.08761 24.328917 26.504834 + 9200 79 -2541.2405 -2626.8739 540.65481 24.937701 26.530246 + 9300 80 -2541.1638 -2628.2134 541.35281 25.350118 26.561518 + 9400 80 -2541.0394 -2629.2501 541.97029 25.688239 26.589183 + 9500 81 -2540.8064 -2629.0064 542.46763 25.685128 26.611465 + 9600 82 -2540.6384 -2628.7742 543.13578 25.666436 26.641399 + 9700 83 -2540.3957 -2628.1981 543.7668 25.56933 26.669671 + 9800 84 -2540.1324 -2627.8582 544.32985 25.547048 26.694896 + 9900 85 -2539.8497 -2629.5669 544.90695 26.12696 26.720752 + 10000 86 -2539.5955 -2628.0303 545.50615 25.753491 26.747597 +Loop time of 85.5283 on 4 procs for 10000 steps with 1440 atoms -Pair time (%) = 36.4141 (36.932) -Neigh time (%) = 15.174 (15.3898) -Comm time (%) = 10.2671 (10.4131) -Outpt time (%) = 0.124319 (0.126087) -Other time (%) = 36.6182 (37.139) +Pair time (%) = 34.6834 (40.552) +Neigh time (%) = 14.742 (17.2363) +Comm time (%) = 5.12527 (5.99249) +Outpt time (%) = 0.0699501 (0.0817859) +Other time (%) = 30.9077 (36.1374) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/thermal/bar1d_lumped.screen b/examples/USER/atc/thermal/bar1d_lumped.screen index 8b07b4bfae..b6f63b1952 100644 --- a/examples/USER/atc/thermal/bar1d_lumped.screen +++ b/examples/USER/atc/thermal/bar1d_lumped.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic # create domain @@ -73,17 +73,17 @@ Setting up run ... Memory usage per processor = 50.9732 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.6428 -2710.8793 412.06718 39.965279 20 - 100 1.4 -2537.6764 -2606.3542 412.06718 20 20 - 200 3.3 -2584.8754 -2653.5532 412.06718 20 20 - 300 4.2 -2575.3126 -2643.9904 412.06718 20 20 - 400 5.2 -2573.4199 -2642.0977 412.06718 20 20 -Loop time of 5.16536 on 4 procs for 400 steps with 1440 atoms + 100 0.78 -2537.6764 -2606.3542 412.06718 20 20 + 200 1.6 -2584.8754 -2653.5532 412.06718 20 20 + 300 2.3 -2575.3126 -2643.9904 412.06718 20 20 + 400 3.1 -2573.4199 -2642.0977 412.06718 20 20 +Loop time of 3.12019 on 4 procs for 400 steps with 1440 atoms -Pair time (%) = 1.599 (30.9563) -Neigh time (%) = 0.681369 (13.1911) -Comm time (%) = 1.55327 (30.0709) -Outpt time (%) = 0.00163716 (0.031695) -Other time (%) = 1.33008 (25.75) +Pair time (%) = 1.50839 (48.343) +Neigh time (%) = 0.58196 (18.6514) +Comm time (%) = 0.345325 (11.0674) +Outpt time (%) = 0.00157982 (0.0506322) +Other time (%) = 0.682932 (21.8875) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -124,23 +124,23 @@ Setting up run ... Memory usage per processor = 55.72 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 400 0 -2573.4199 -2642.0977 412.06718 20 20 - 410 0.14 -2573.3989 -2643.8455 517.30661 20.515089 29.330348 - 420 0.31 -2573.4223 -2646.1083 519.64166 21.16724 29.434964 - 430 0.41 -2573.4498 -2647.2051 521.96898 21.478626 29.539233 - 440 0.49 -2573.4569 -2646.2686 524.27182 21.203839 29.642406 - 450 0.65 -2573.4737 -2644.3159 526.53414 20.63027 29.743762 - 460 0.74 -2573.4879 -2643.0036 528.75499 20.243982 29.843261 - 470 0.83 -2573.4922 -2642.6172 530.94429 20.130226 29.941347 - 480 0.99 -2573.5022 -2642.5663 533.10876 20.112489 30.03832 - 490 1.1 -2573.5141 -2642.9253 535.25201 20.213567 30.134343 - 500 1.2 -2573.5321 -2643.6709 537.37935 20.425453 30.229652 -Loop time of 1.19128 on 4 procs for 100 steps with 1440 atoms + 410 0.09 -2573.3989 -2643.8455 517.30661 20.515089 29.330348 + 420 0.17 -2573.4223 -2646.1083 519.64166 21.16724 29.434964 + 430 0.26 -2573.4498 -2647.2051 521.96898 21.478626 29.539233 + 440 0.34 -2573.4569 -2646.2686 524.27182 21.203839 29.642406 + 450 0.43 -2573.4737 -2644.3159 526.53414 20.63027 29.743762 + 460 0.51 -2573.4879 -2643.0036 528.75499 20.243982 29.843261 + 470 0.59 -2573.4922 -2642.6172 530.94429 20.130226 29.941347 + 480 0.68 -2573.5022 -2642.5663 533.10876 20.112489 30.03832 + 490 0.76 -2573.5141 -2642.9253 535.25201 20.213567 30.134343 + 500 0.85 -2573.5321 -2643.6709 537.37935 20.425453 30.229652 +Loop time of 0.846033 on 4 procs for 100 steps with 1440 atoms -Pair time (%) = 0.385577 (32.3665) -Neigh time (%) = 0.165467 (13.8898) -Comm time (%) = 0.244073 (20.4883) -Outpt time (%) = 0.0140993 (1.18354) -Other time (%) = 0.382065 (32.0718) +Pair time (%) = 0.37079 (43.8269) +Neigh time (%) = 0.146187 (17.279) +Comm time (%) = 0.0834975 (9.86929) +Outpt time (%) = 0.00396448 (0.468597) +Other time (%) = 0.241595 (28.5562) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -172,113 +172,113 @@ Setting up run ... Memory usage per processor = 55.72 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.5321 -2643.6709 537.37935 20.425453 30.229652 - 100 0.83 -2573.4714 -2644.6628 537.59712 20.731964 29.437439 - 200 1.6 -2573.5166 -2641.7664 537.63735 19.875333 28.850231 - 300 2.4 -2573.3454 -2646.2939 537.8469 21.243688 28.422511 - 400 3.2 -2573.0942 -2641.1809 537.90867 19.827861 28.095231 - 500 4 -2572.3083 -2643.707 538.005 20.792348 27.845793 - 600 4.8 -2571.6518 -2640.8182 538.12895 20.142273 27.652618 - 700 5.5 -2570.5731 -2641.7027 538.24696 20.713971 27.499382 - 800 6.3 -2569.3231 -2640.7761 538.33555 20.808172 27.374616 - 900 7.1 -2568.1073 -2641.2144 538.42259 21.289869 27.27217 - 1000 7.9 -2566.8774 -2641.7627 538.50252 21.807716 27.186491 - 1100 8.9 -2565.6817 -2639.3847 538.60769 21.463413 27.11518 - 1200 9.9 -2564.5291 -2639.0021 538.6921 21.687625 27.053351 + 100 0.84 -2573.4714 -2644.6628 537.59712 20.731964 29.437439 + 200 1.7 -2573.5166 -2641.7664 537.63735 19.875333 28.850231 + 300 2.5 -2573.3454 -2646.2939 537.8469 21.243688 28.422511 + 400 3.4 -2573.0942 -2641.1809 537.90867 19.827861 28.095231 + 500 4.2 -2572.3083 -2643.707 538.005 20.792348 27.845793 + 600 5 -2571.6518 -2640.8182 538.12895 20.142273 27.652618 + 700 5.9 -2570.5731 -2641.7027 538.24696 20.713971 27.499382 + 800 6.7 -2569.3231 -2640.7761 538.33555 20.808172 27.374616 + 900 7.6 -2568.1073 -2641.2144 538.42259 21.289869 27.27217 + 1000 8.4 -2566.8774 -2641.7627 538.50252 21.807716 27.186491 + 1100 9.2 -2565.6817 -2639.3847 538.60769 21.463413 27.11518 + 1200 10 -2564.5291 -2639.0021 538.6921 21.687625 27.053351 1300 11 -2563.046 -2636.8175 538.75291 21.483334 26.998775 1400 12 -2561.7374 -2637.9846 538.75622 22.204304 26.948354 - 1500 14 -2560.5922 -2638.0152 538.92825 22.546707 26.911016 - 1600 15 -2559.5712 -2634.9079 538.98874 21.939138 26.873272 - 1700 15 -2558.4498 -2637.4043 539.01552 22.992706 26.83788 - 1800 17 -2557.3572 -2637.6783 539.06504 23.390689 26.806789 - 1900 18 -2556.3318 -2635.4587 539.21528 23.042919 26.783029 - 2000 18 -2555.2491 -2634.8649 539.3077 23.185278 26.759119 - 2100 19 -2554.0813 -2632.5651 539.34324 22.855611 26.734792 - 2200 20 -2552.9667 -2635.7107 539.36679 24.096274 26.711802 - 2300 21 -2552.2327 -2633.1401 539.45717 23.561421 26.693468 - 2400 21 -2551.6044 -2632.5536 539.53752 23.573606 26.676165 - 2500 22 -2551.1734 -2631.6954 539.62757 23.449169 26.660623 - 2600 23 -2550.381 -2634.669 539.66971 24.545902 26.644129 - 2700 24 -2549.624 -2633.4682 539.75068 24.41666 26.630457 - 2800 25 -2548.8206 -2630.6519 539.80156 23.830481 26.616417 - 2900 25 -2547.8861 -2632.5638 539.88361 24.659393 26.604667 - 3000 26 -2547.084 -2627.427 539.9225 23.397054 26.5918 - 3100 27 -2546.394 -2629.4378 539.94648 24.183576 26.579016 - 3200 28 -2545.7683 -2629.3918 540.06149 24.352372 26.571 - 3300 29 -2545.2615 -2631.3813 540.12465 25.079335 26.5613 - 3400 30 -2544.6024 -2630.0895 540.12814 24.895105 26.549518 - 3500 30 -2543.9337 -2628.4156 540.13502 24.602369 26.53844 - 3600 31 -2543.3099 -2628.0721 540.25751 24.684014 26.533053 - 3700 33 -2542.6958 -2628.8619 540.25488 25.092829 26.522541 - 3800 34 -2542.218 -2630.3008 540.2971 25.651004 26.514488 - 3900 35 -2542.2329 -2626.6554 540.40242 24.585058 26.509685 - 4000 36 -2542.345 -2628.0992 540.4246 24.972878 26.501556 - 4100 37 -2542.444 -2628.9863 540.4438 25.202383 26.493668 - 4200 37 -2542.4625 -2630.9619 540.43077 25.772324 26.484689 - 4300 38 -2542.4932 -2628.6896 540.46659 25.101648 26.47823 - 4400 39 -2542.4649 -2626.3615 540.52486 24.431935 26.473089 - 4500 40 -2542.3848 -2629.9464 540.56942 25.49921 26.467627 - 4600 41 -2542.2156 -2630.1917 540.57345 25.619915 26.460625 - 4700 41 -2542.0968 -2628.4423 540.65789 25.145095 26.457485 - 4800 42 -2541.8766 -2630.6991 540.69403 25.866389 26.452428 - 4900 43 -2541.7652 -2628.337 540.65021 25.210979 26.444021 - 5000 44 -2541.667 -2627.5891 540.75066 25.021773 26.442299 - 5100 45 -2541.4455 -2626.9354 540.74526 24.895894 26.436045 - 5200 45 -2541.3524 -2626.9293 540.80011 24.92126 26.432691 - 5300 46 -2541.4921 -2627.9353 540.85481 25.173531 26.429523 - 5400 47 -2541.4091 -2627.4363 540.77756 25.052378 26.420627 - 5500 48 -2541.2364 -2627.0322 540.8409 24.985021 26.418205 - 5600 49 -2541.0146 -2626.1809 540.84749 24.801661 26.41341 - 5700 49 -2540.7658 -2626.3892 540.83392 24.934789 26.407875 - 5800 50 -2540.5557 -2625.5238 540.86784 24.74395 26.404623 - 5900 51 -2540.2613 -2628.8094 540.88157 25.7865 26.400618 - 6000 53 -2540.023 -2628.3564 540.89421 25.723987 26.39671 - 6100 54 -2539.7369 -2626.2678 540.8886 25.199056 26.392126 - 6200 55 -2539.4247 -2626.9787 540.88107 25.496996 26.387593 - 6300 56 -2539.2795 -2628.1038 540.94239 25.866954 26.386278 - 6400 57 -2539.2702 -2625.3721 540.99133 25.07412 26.384539 - 6500 58 -2539.0339 -2627.6649 541.01851 25.810661 26.381951 - 6600 58 -2538.7604 -2630.2595 540.93819 26.645879 26.37467 - 6700 59 -2538.5609 -2627.2764 541.00702 25.835243 26.374189 - 6800 60 -2538.4781 -2628.4908 541.04647 26.213023 26.372508 - 6900 61 -2538.3363 -2626.3948 541.0421 25.643922 26.368975 - 7000 62 -2538.1096 -2624.3062 541.07424 25.101732 26.367185 - 7100 62 -2538.1297 -2625.2825 541.13737 25.380157 26.366889 - 7200 63 -2537.9558 -2625.6952 541.11622 25.550998 26.362917 - 7300 64 -2537.7777 -2623.8467 541.12479 25.064554 26.360375 - 7400 65 -2537.691 -2626.362 541.12857 25.822305 26.357713 - 7500 66 -2537.6017 -2627.6258 541.11665 26.216328 26.354439 - 7600 66 -2537.5881 -2626.5336 541.09525 25.902252 26.350828 - 7700 67 -2537.4503 -2626.5011 541.10444 25.932897 26.348674 - 7800 68 -2537.4247 -2625.6606 541.16841 25.695575 26.349056 - 7900 69 -2537.221 -2626.6494 541.16553 26.042851 26.346524 - 8000 69 -2536.9786 -2624.3886 541.16948 25.455068 26.344375 - 8100 70 -2537.0091 -2626.1267 541.19675 25.952348 26.343346 - 8200 71 -2536.8966 -2626.9415 541.24047 26.222385 26.343126 - 8300 73 -2536.7301 -2627.422 541.17563 26.4108 26.338112 - 8400 74 -2536.5639 -2626.9772 541.22236 26.329686 26.338165 - 8500 75 -2536.2761 -2623.6142 541.20754 25.434125 26.335526 - 8600 76 -2536.1413 -2624.8573 541.2923 25.835401 26.337411 - 8700 77 -2535.8015 -2627.0616 541.217 26.576282 26.332188 - 8800 78 -2535.645 -2625.4677 541.22666 26.157671 26.33083 - 8900 79 -2535.5467 -2622.6362 541.21146 25.361737 26.328417 - 9000 79 -2535.5706 -2622.2805 541.23307 25.251184 26.32771 - 9100 80 -2535.6698 -2627.18 541.28442 26.649119 26.328389 - 9200 81 -2535.6724 -2623.9823 541.29366 25.717136 26.327233 - 9300 82 -2535.4543 -2624.9706 541.21196 26.06848 26.322051 - 9400 83 -2535.4415 -2625.439 541.31268 26.20861 26.325088 - 9500 83 -2535.4949 -2622.6035 541.29414 25.367306 26.322824 - 9600 84 -2535.6083 -2623.7154 541.32785 25.658066 26.322941 - 9700 85 -2535.569 -2624.6231 541.28832 25.933859 26.319815 - 9800 86 -2535.4348 -2624.787 541.27797 26.020648 26.318031 - 9900 87 -2535.3781 -2626.4373 541.30541 26.517775 26.317973 - 10000 88 -2535.4286 -2624.7326 541.30648 26.006646 26.316764 -Loop time of 87.9717 on 4 procs for 10000 steps with 1440 atoms + 1500 13 -2560.5922 -2638.0152 538.92825 22.546707 26.911016 + 1600 13 -2559.5712 -2634.9079 538.98874 21.939138 26.873272 + 1700 14 -2558.4498 -2637.4043 539.01552 22.992706 26.83788 + 1800 15 -2557.3572 -2637.6783 539.06504 23.390689 26.806789 + 1900 16 -2556.3318 -2635.4587 539.21528 23.042919 26.783029 + 2000 17 -2555.2491 -2634.8649 539.3077 23.185278 26.759119 + 2100 18 -2554.0813 -2632.5651 539.34324 22.855611 26.734792 + 2200 18 -2552.9667 -2635.7107 539.36679 24.096274 26.711802 + 2300 19 -2552.2327 -2633.1401 539.45717 23.561421 26.693468 + 2400 20 -2551.6044 -2632.5536 539.53752 23.573606 26.676165 + 2500 21 -2551.1734 -2631.6954 539.62757 23.449169 26.660623 + 2600 22 -2550.381 -2634.669 539.66971 24.545902 26.644129 + 2700 23 -2549.624 -2633.4682 539.75068 24.41666 26.630457 + 2800 23 -2548.8206 -2630.6519 539.80156 23.830481 26.616417 + 2900 24 -2547.8861 -2632.5638 539.88361 24.659393 26.604667 + 3000 25 -2547.084 -2627.427 539.9225 23.397054 26.5918 + 3100 26 -2546.394 -2629.4378 539.94648 24.183576 26.579016 + 3200 27 -2545.7683 -2629.3918 540.06149 24.352372 26.571 + 3300 28 -2545.2615 -2631.3813 540.12465 25.079335 26.5613 + 3400 28 -2544.6024 -2630.0895 540.12814 24.895105 26.549518 + 3500 29 -2543.9337 -2628.4156 540.13502 24.602369 26.53844 + 3600 30 -2543.3099 -2628.0721 540.25751 24.684014 26.533053 + 3700 31 -2542.6958 -2628.8619 540.25488 25.092829 26.522541 + 3800 32 -2542.218 -2630.3008 540.2971 25.651004 26.514488 + 3900 33 -2542.2329 -2626.6554 540.40242 24.585058 26.509685 + 4000 33 -2542.345 -2628.0992 540.4246 24.972878 26.501556 + 4100 34 -2542.444 -2628.9863 540.4438 25.202383 26.493668 + 4200 35 -2542.4625 -2630.9619 540.43077 25.772324 26.484689 + 4300 36 -2542.4932 -2628.6896 540.46659 25.101648 26.47823 + 4400 37 -2542.4649 -2626.3615 540.52486 24.431935 26.473089 + 4500 38 -2542.3848 -2629.9464 540.56942 25.49921 26.467627 + 4600 38 -2542.2156 -2630.1917 540.57345 25.619915 26.460625 + 4700 39 -2542.0968 -2628.4423 540.65789 25.145095 26.457485 + 4800 40 -2541.8766 -2630.6991 540.69403 25.866389 26.452428 + 4900 41 -2541.7652 -2628.337 540.65021 25.210979 26.444021 + 5000 42 -2541.667 -2627.5891 540.75066 25.021773 26.442299 + 5100 43 -2541.4455 -2626.9354 540.74526 24.895894 26.436045 + 5200 43 -2541.3524 -2626.9293 540.80011 24.92126 26.432691 + 5300 44 -2541.4921 -2627.9353 540.85481 25.173531 26.429523 + 5400 45 -2541.4091 -2627.4363 540.77756 25.052378 26.420627 + 5500 46 -2541.2364 -2627.0322 540.8409 24.985021 26.418205 + 5600 47 -2541.0146 -2626.1809 540.84749 24.801661 26.41341 + 5700 48 -2540.7658 -2626.3892 540.83392 24.934789 26.407875 + 5800 48 -2540.5557 -2625.5238 540.86784 24.74395 26.404623 + 5900 49 -2540.2613 -2628.8094 540.88157 25.7865 26.400618 + 6000 50 -2540.023 -2628.3564 540.89421 25.723987 26.39671 + 6100 51 -2539.7369 -2626.2678 540.8886 25.199056 26.392126 + 6200 52 -2539.4247 -2626.9787 540.88107 25.496996 26.387593 + 6300 53 -2539.2795 -2628.1038 540.94239 25.866954 26.386278 + 6400 53 -2539.2702 -2625.3721 540.99133 25.07412 26.384539 + 6500 54 -2539.0339 -2627.6649 541.01851 25.810661 26.381951 + 6600 55 -2538.7604 -2630.2595 540.93819 26.645879 26.37467 + 6700 56 -2538.5609 -2627.2764 541.00702 25.835243 26.374189 + 6800 57 -2538.4781 -2628.4908 541.04647 26.213023 26.372508 + 6900 58 -2538.3363 -2626.3948 541.0421 25.643922 26.368975 + 7000 58 -2538.1096 -2624.3062 541.07424 25.101732 26.367185 + 7100 59 -2538.1297 -2625.2825 541.13737 25.380157 26.366889 + 7200 60 -2537.9558 -2625.6952 541.11622 25.550998 26.362917 + 7300 61 -2537.7777 -2623.8467 541.12479 25.064554 26.360375 + 7400 62 -2537.691 -2626.362 541.12857 25.822305 26.357713 + 7500 63 -2537.6017 -2627.6258 541.11665 26.216328 26.354439 + 7600 63 -2537.5881 -2626.5336 541.09525 25.902252 26.350828 + 7700 64 -2537.4503 -2626.5011 541.10444 25.932897 26.348674 + 7800 65 -2537.4247 -2625.6606 541.16841 25.695575 26.349056 + 7900 66 -2537.221 -2626.6494 541.16553 26.042851 26.346524 + 8000 67 -2536.9786 -2624.3886 541.16948 25.455068 26.344375 + 8100 68 -2537.0091 -2626.1267 541.19675 25.952348 26.343346 + 8200 68 -2536.8966 -2626.9415 541.24047 26.222385 26.343126 + 8300 69 -2536.7301 -2627.422 541.17563 26.4108 26.338112 + 8400 70 -2536.5639 -2626.9772 541.22236 26.329686 26.338165 + 8500 71 -2536.2761 -2623.6142 541.20754 25.434125 26.335526 + 8600 72 -2536.1413 -2624.8573 541.2923 25.835401 26.337411 + 8700 73 -2535.8015 -2627.0616 541.217 26.576282 26.332188 + 8800 73 -2535.645 -2625.4677 541.22666 26.157671 26.33083 + 8900 74 -2535.5467 -2622.6362 541.21146 25.361737 26.328417 + 9000 75 -2535.5706 -2622.2805 541.23307 25.251184 26.32771 + 9100 76 -2535.6698 -2627.18 541.28442 26.649119 26.328389 + 9200 77 -2535.6724 -2623.9823 541.29366 25.717136 26.327233 + 9300 78 -2535.4543 -2624.9706 541.21196 26.06848 26.322051 + 9400 78 -2535.4415 -2625.439 541.31268 26.20861 26.325088 + 9500 79 -2535.4949 -2622.6035 541.29414 25.367306 26.322824 + 9600 80 -2535.6083 -2623.7154 541.32785 25.658066 26.322941 + 9700 81 -2535.569 -2624.6231 541.28832 25.933859 26.319815 + 9800 82 -2535.4348 -2624.787 541.27797 26.020648 26.318031 + 9900 83 -2535.3781 -2626.4373 541.30541 26.517775 26.317973 + 10000 83 -2535.4286 -2624.7326 541.30648 26.006646 26.316764 +Loop time of 83.3594 on 4 procs for 10000 steps with 1440 atoms -Pair time (%) = 35.7485 (40.6363) -Neigh time (%) = 15.0333 (17.0888) -Comm time (%) = 10.0831 (11.4617) -Outpt time (%) = 0.0816592 (0.0928244) -Other time (%) = 27.0251 (30.7203) +Pair time (%) = 37.0847 (44.4877) +Neigh time (%) = 14.6226 (17.5416) +Comm time (%) = 8.17561 (9.80766) +Outpt time (%) = 0.0690249 (0.082804) +Other time (%) = 23.4075 (28.0802) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/thermal/no_atoms.screen b/examples/USER/atc/thermal/no_atoms.screen index 82d8e49e80..57921fd2e1 100644 --- a/examples/USER/atc/thermal/no_atoms.screen +++ b/examples/USER/atc/thermal/no_atoms.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic @@ -54,113 +54,113 @@ Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] 0 0 38.154369 20 - 100 0.14154911 38.998362 20.402191 - 200 0.28205705 39.827109 20.797116 - 300 0.42198515 40.638112 21.183586 - 400 0.54153299 41.432837 21.562299 - 500 0.61065507 42.212497 21.933833 - 600 0.67986917 42.978107 22.298671 - 700 0.74918318 43.730523 22.657222 - 800 0.8183372 44.470481 23.009836 - 900 0.88777208 45.198615 23.356816 - 1000 0.95809603 45.915477 23.698425 - 1100 1.027348 46.621553 24.034893 - 1200 1.116395 47.317274 24.366427 - 1300 1.1854131 48.003024 24.69321 - 1400 1.2543602 48.679146 25.015404 - 1500 1.3536541 49.345952 25.333159 - 1600 1.4442902 50.003724 25.64661 - 1700 1.5346382 50.652719 25.955877 - 1800 1.6049261 51.293174 26.261075 - 1900 1.704586 51.925305 26.562306 - 2000 1.7747972 52.549313 26.859667 - 2100 1.8651631 53.165384 27.153245 - 2200 1.9347382 53.773691 27.443124 - 2300 2.0574272 54.374397 27.72938 - 2400 2.1361802 54.967653 28.012086 - 2500 2.2255752 55.553601 28.29131 - 2600 2.365865 56.132378 28.567116 - 2700 2.434617 56.70411 28.839565 - 2800 2.5030642 57.268918 29.108715 - 2900 2.5714922 57.826919 29.37462 - 3000 2.6406021 58.37822 29.637334 - 3100 2.7101052 58.922929 29.896906 - 3200 2.779561 59.461146 30.153384 - 3300 2.8489902 59.992968 30.406815 - 3400 2.9182611 60.518488 30.657243 - 3500 2.986927 61.037798 30.90471 - 3600 3.055866 61.550983 31.14926 - 3700 3.1246481 62.058128 31.390932 - 3800 3.193722 62.559317 31.629765 - 3900 3.262475 63.054627 31.865797 - 4000 3.331975 63.544138 32.099064 - 4100 3.4011841 64.027924 32.329605 - 4200 3.470288 64.50606 32.557452 - 4300 3.53934 64.978617 32.782641 - 4400 3.6081722 65.445666 33.005206 - 4500 3.6769991 65.907277 33.225178 - 4600 3.745892 66.363516 33.442591 - 4700 3.814662 66.814451 33.657477 - 4800 3.8864572 67.260145 33.869865 - 4900 3.9554582 67.700665 34.079787 - 5000 4.025383 68.136071 34.287272 - 5100 4.0945871 68.566425 34.492351 - 5200 4.1635952 68.99179 34.695051 - 5300 4.2326722 69.412224 34.895401 - 5400 4.3017762 69.827786 35.09343 - 5500 4.3707922 70.238534 35.289165 - 5600 4.4399331 70.644525 35.482634 - 5700 4.509083 71.045816 35.673862 - 5800 4.5784371 71.442462 35.862877 - 5900 4.647824 71.834517 36.049704 - 6000 4.717927 72.222037 36.23437 - 6100 4.7871802 72.605073 36.4169 - 6200 4.856302 72.983679 36.597318 - 6300 4.9255042 73.357906 36.77565 - 6400 4.9947002 73.727806 36.951919 - 6500 5.063853 74.093429 37.12615 - 6600 5.1330431 74.454825 37.298367 - 6700 5.2019732 74.812042 37.468594 - 6800 5.2709391 75.165131 37.636852 - 6900 5.339911 75.514139 37.803166 - 7000 5.4098482 75.859112 37.967557 - 7100 5.4791181 76.200099 38.130048 - 7200 5.547857 76.537145 38.290662 - 7300 5.616642 76.870297 38.44942 - 7400 5.6855981 77.199598 38.606343 - 7500 5.754709 77.525095 38.761453 - 7600 5.8236861 77.84683 38.91477 - 7700 5.892972 78.164848 39.066317 - 7800 5.962322 78.479192 39.216112 - 7900 6.031702 78.789904 39.364176 - 8000 6.1020832 79.097027 39.51053 - 8100 6.1723032 79.400601 39.655193 - 8200 6.2421112 79.700668 39.798185 - 8300 6.3114471 79.997268 39.939525 - 8400 6.3808992 80.290442 40.079232 - 8500 6.45034 80.580229 40.217325 - 8600 6.5197151 80.866668 40.353823 - 8700 6.5890031 81.149798 40.488744 - 8800 6.6583152 81.429658 40.622106 - 8900 6.727669 81.706285 40.753928 - 9000 6.7978251 81.979716 40.884227 - 9100 6.8672101 82.249989 41.013021 - 9200 6.9362471 82.517139 41.140327 - 9300 7.0056801 82.781204 41.266162 - 9400 7.074548 83.042218 41.390544 - 9500 7.1435091 83.300217 41.51349 - 9600 7.2123561 83.555236 41.635014 - 9700 7.2810152 83.807309 41.755136 - 9800 7.35006 84.056471 41.873869 - 9900 7.4190381 84.302754 41.991231 - 10000 7.4887731 84.546192 42.107238 -Loop time of 7.48914 on 4 procs for 10000 steps with 0 atoms + 100 0.071574926 38.998362 20.402191 + 200 0.14132404 39.827109 20.797116 + 300 0.211375 40.638112 21.183586 + 400 0.28134513 41.432837 21.562299 + 500 0.35163903 42.212497 21.933833 + 600 0.42165208 42.978107 22.298671 + 700 0.48984408 43.730523 22.657222 + 800 0.55781007 44.470481 23.009836 + 900 0.62593699 45.198615 23.356816 + 1000 0.69479895 45.915477 23.698425 + 1100 0.76323414 46.621553 24.034893 + 1200 0.83138013 47.317274 24.366427 + 1300 0.89951611 48.003024 24.69321 + 1400 0.96746898 48.679146 25.015404 + 1500 1.0355949 49.345952 25.333159 + 1600 1.103858 50.003724 25.64661 + 1700 1.172024 50.652719 25.955877 + 1800 1.240334 51.293174 26.261075 + 1900 1.3083351 51.925305 26.562306 + 2000 1.377243 52.549313 26.859667 + 2100 1.4457769 53.165384 27.153245 + 2200 1.513485 53.773691 27.443124 + 2300 1.5810471 54.374397 27.72938 + 2400 1.6489391 54.967653 28.012086 + 2500 1.7166669 55.553601 28.29131 + 2600 1.7844281 56.132378 28.567116 + 2700 1.8525031 56.70411 28.839565 + 2800 1.920527 57.268918 29.108715 + 2900 1.9884491 57.826919 29.37462 + 3000 2.056906 58.37822 29.637334 + 3100 2.1255391 58.922929 29.896906 + 3200 2.1936271 59.461146 30.153384 + 3300 2.261806 59.992968 30.406815 + 3400 2.330205 60.518488 30.657243 + 3500 2.3982592 61.037798 30.90471 + 3600 2.4663761 61.550983 31.14926 + 3700 2.534487 62.058128 31.390932 + 3800 2.6026261 62.559317 31.629765 + 3900 2.6708071 63.054627 31.865797 + 4000 2.7395911 63.544138 32.099064 + 4100 2.808085 64.027924 32.329605 + 4200 2.876581 64.50606 32.557452 + 4300 2.94473 64.978617 32.782641 + 4400 3.0129712 65.445666 33.005206 + 4500 3.0810931 65.907277 33.225178 + 4600 3.149297 66.363516 33.442591 + 4700 3.217499 66.814451 33.657477 + 4800 3.2857621 67.260145 33.869865 + 4900 3.354039 67.700665 34.079787 + 5000 3.4232521 68.136071 34.287272 + 5100 3.4918191 68.566425 34.492351 + 5200 3.5601261 68.99179 34.695051 + 5300 3.6282811 69.412224 34.895401 + 5400 3.696404 69.827786 35.09343 + 5500 3.7645571 70.238534 35.289165 + 5600 3.832932 70.644525 35.482634 + 5700 3.901087 71.045816 35.673862 + 5800 3.9690711 71.442462 35.862877 + 5900 4.037169 71.834517 36.049704 + 6000 4.1062601 72.222037 36.23437 + 6100 4.1745801 72.605073 36.4169 + 6200 4.242645 72.983679 36.597318 + 6300 4.3105299 73.357906 36.77565 + 6400 4.3783519 73.727806 36.951919 + 6500 4.4461842 74.093429 37.12615 + 6600 4.5140231 74.454825 37.298367 + 6700 4.5818961 74.812042 37.468594 + 6800 4.649792 75.165131 37.636852 + 6900 4.7177529 75.514139 37.803166 + 7000 4.7863381 75.859112 37.967557 + 7100 4.8755491 76.200099 38.130048 + 7200 5.089819 76.537145 38.290662 + 7300 5.2264071 76.870297 38.44942 + 7400 5.3846331 77.199598 38.606343 + 7500 5.482861 77.525095 38.761453 + 7600 5.5512559 77.84683 38.91477 + 7700 5.6197481 78.164848 39.066317 + 7800 5.6880691 78.479192 39.216112 + 7900 5.7560241 78.789904 39.364176 + 8000 5.8247449 79.097027 39.51053 + 8100 5.893259 79.400601 39.655193 + 8200 5.9616351 79.700668 39.798185 + 8300 6.029727 79.997268 39.939525 + 8400 6.098017 80.290442 40.079232 + 8500 6.166209 80.580229 40.217325 + 8600 6.234247 80.866668 40.353823 + 8700 6.302552 81.149798 40.488744 + 8800 6.37078 81.429658 40.622106 + 8900 6.4394131 81.706285 40.753928 + 9000 6.5086281 81.979716 40.884227 + 9100 6.577282 82.249989 41.013021 + 9200 6.6454921 82.517139 41.140327 + 9300 6.7137671 82.781204 41.266162 + 9400 6.782079 83.042218 41.390544 + 9500 6.8503711 83.300217 41.51349 + 9600 6.9185381 83.555236 41.635014 + 9700 6.9867961 83.807309 41.755136 + 9800 7.055136 84.056471 41.873869 + 9900 7.123524 84.302754 41.991231 + 10000 7.1924059 84.546192 42.107238 +Loop time of 7.19275 on 4 procs for 10000 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.00670409 (0.0895175) -Outpt time (%) = 0.0392813 (0.52451) -Other time (%) = 7.44315 (99.386) +Comm time (%) = 0.00611299 (0.0849883) +Outpt time (%) = 0.03843 (0.534289) +Other time (%) = 7.1482 (99.3807) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -187,14 +187,14 @@ Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] 10000 0 84.546192 42.107238 - 10001 0.00078296661 38.154369 20 -Loop time of 0.00111771 on 4 procs for 1 steps with 0 atoms + 10001 0.00076985359 38.154369 20 +Loop time of 0.00110155 on 4 procs for 1 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 2.38419e-07 (0.0213311) -Outpt time (%) = 0.000334561 (29.9328) -Other time (%) = 0.000782907 (70.0459) +Comm time (%) = 7.15256e-07 (0.0649316) +Outpt time (%) = 0.000330746 (30.0254) +Other time (%) = 0.000770092 (69.9096) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -229,113 +229,113 @@ Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] 0 0 38.154369 20 - 100 0.075248003 38.293317 20.125706 - 200 0.15081406 38.432963 20.241114 - 300 0.22635603 38.57261 20.348568 - 400 0.30208206 38.712256 20.45016 - 500 0.37749696 38.851902 20.547358 - 600 0.45403099 38.991549 20.641205 - 700 0.53382111 39.131195 20.732446 - 800 0.60950398 39.270841 20.821625 - 900 0.68504 39.410488 20.90914 - 1000 0.76121402 39.550134 20.99529 - 1100 0.8364861 39.68978 21.080301 - 1200 0.91193509 39.829426 21.164346 - 1300 0.98748302 39.969071 21.247561 - 1400 1.0732431 40.108714 21.330051 - 1500 1.1685121 40.248357 21.411904 - 1600 1.244077 40.387997 21.493188 - 1700 1.319665 40.527634 21.57396 - 1800 1.425313 40.667266 21.654269 - 1900 1.502027 40.806892 21.734154 - 2000 1.5799491 40.946511 21.813649 - 2100 1.6564 41.08612 21.892782 - 2200 1.73315 41.225716 21.971578 - 2300 1.8100491 41.365298 22.050059 - 2400 1.8868501 41.504861 22.128243 - 2500 1.983582 41.644403 22.206146 - 2600 2.1089292 41.78392 22.283782 - 2700 2.1843581 41.923408 22.361164 - 2800 2.289794 42.062861 22.438302 - 2900 2.3950071 42.202276 22.515205 - 3000 2.471102 42.341647 22.591883 - 3100 2.546267 42.480969 22.668342 - 3200 2.6214039 42.620236 22.744588 - 3300 2.6968319 42.759443 22.820628 - 3400 2.856524 42.898584 22.896465 - 3500 3.017942 43.037652 22.972105 - 3600 3.7636161 43.176641 23.047551 - 3700 3.959451 43.315544 23.122806 - 3800 4.2324741 43.454355 23.197872 - 3900 4.3080091 43.593068 23.272753 - 4000 4.384063 43.731674 23.347449 - 4100 4.4605911 43.870169 23.421963 - 4200 4.53775 44.008544 23.496296 - 4300 4.6148441 44.146792 23.570449 - 4400 4.6917241 44.284907 23.644422 - 4500 4.768631 44.422882 23.718217 - 4600 4.8447781 44.56071 23.791833 - 4700 4.9197841 44.698385 23.865272 - 4800 4.994632 44.835898 23.938532 - 4900 5.069453 44.973245 24.011614 - 5000 5.1449912 45.110417 24.084519 - 5100 5.2202032 45.247409 24.157245 - 5200 5.2953801 45.384214 24.229793 - 5300 5.3706381 45.520826 24.302161 - 5400 5.445837 45.657238 24.37435 - 5500 5.5263591 45.793445 24.44636 - 5600 5.601434 45.92944 24.518189 - 5700 5.676476 46.065217 24.589837 - 5800 5.7516479 46.200772 24.661303 - 5900 5.8267081 46.336097 24.732587 - 6000 5.9026179 46.471189 24.803688 - 6100 5.9777679 46.60604 24.874606 - 6200 6.0527871 46.740647 24.94534 - 6300 6.1631181 46.875004 25.015889 - 6400 6.3199441 47.009107 25.086252 - 6500 6.614013 47.14295 25.156429 - 6600 6.8192081 47.276528 25.22642 - 6700 6.8963561 47.409838 25.296223 - 6800 6.9718909 47.542875 25.365838 - 6900 7.0486391 47.675634 25.435265 - 7000 7.126533 47.808113 25.504502 - 7100 7.2034771 47.940306 25.57355 - 7200 7.2807691 48.072209 25.642407 - 7300 7.3563941 48.20382 25.711073 - 7400 7.4334559 48.335135 25.779548 - 7500 7.5097861 48.46615 25.847831 - 7600 7.5868599 48.596861 25.915922 - 7700 7.6641691 48.727267 25.98382 - 7800 7.7413061 48.857363 26.051525 - 7900 7.816514 48.987147 26.119036 - 8000 7.891928 49.116615 26.186353 - 8100 7.9680212 49.245766 26.253475 - 8200 8.0438881 49.374597 26.320403 - 8300 8.119566 49.503104 26.387136 - 8400 8.19502 49.631286 26.453674 - 8500 8.2707992 49.759141 26.520016 - 8600 8.3464131 49.886666 26.586162 - 8700 8.4217041 50.013859 26.652112 - 8800 8.496984 50.140719 26.717866 - 8900 8.5724881 50.267243 26.783423 - 9000 8.6488421 50.393429 26.848784 - 9100 8.7249041 50.519276 26.913949 - 9200 8.800667 50.644783 26.978916 - 9300 8.87626 50.769947 27.043687 - 9400 8.951479 50.894768 27.10826 - 9500 9.026628 51.019243 27.172637 - 9600 9.1020551 51.143372 27.236816 - 9700 9.1773701 51.267153 27.300799 - 9800 9.2525301 51.390586 27.364584 - 9900 9.32774 51.513669 27.428173 - 10000 9.4035451 51.636401 27.491564 -Loop time of 9.40388 on 4 procs for 10000 steps with 0 atoms + 100 0.076555014 38.293317 20.125706 + 200 0.15312886 38.432963 20.241114 + 300 0.22958493 38.57261 20.348568 + 400 0.30599785 38.712256 20.45016 + 500 0.38263202 38.851902 20.547358 + 600 0.45887995 38.991549 20.641205 + 700 0.53491402 39.131195 20.732446 + 800 0.61095786 39.270841 20.821625 + 900 0.68677187 39.410488 20.90914 + 1000 0.76356101 39.550134 20.99529 + 1100 0.83993888 39.68978 21.080301 + 1200 0.91612101 39.829426 21.164346 + 1300 0.9921639 39.969071 21.247561 + 1400 1.0681589 40.108714 21.330051 + 1500 1.1443028 40.248357 21.411904 + 1600 1.2203939 40.387997 21.493188 + 1700 1.296289 40.527634 21.57396 + 1800 1.372262 40.667266 21.654269 + 1900 1.448087 40.806892 21.734154 + 2000 1.5245638 40.946511 21.813649 + 2100 1.5997019 41.08612 21.892782 + 2200 1.674933 41.225716 21.971578 + 2300 1.74998 41.365298 22.050059 + 2400 1.824966 41.504861 22.128243 + 2500 1.8999689 41.644403 22.206146 + 2600 1.9749758 41.78392 22.283782 + 2700 2.0499859 41.923408 22.361164 + 2800 2.1250739 42.062861 22.438302 + 2900 2.2002249 42.202276 22.515205 + 3000 2.2761948 42.341647 22.591883 + 3100 2.3518028 42.480969 22.668342 + 3200 2.4274728 42.620236 22.744588 + 3300 2.5031219 42.759443 22.820628 + 3400 2.5787249 42.898584 22.896465 + 3500 2.6548278 43.037652 22.972105 + 3600 2.7318728 43.176641 23.047551 + 3700 2.806936 43.315544 23.122806 + 3800 2.8817389 43.454355 23.197872 + 3900 2.956501 43.593068 23.272753 + 4000 3.0320208 43.731674 23.347449 + 4100 3.1083419 43.870169 23.421963 + 4200 3.1843019 44.008544 23.496296 + 4300 3.260201 44.146792 23.570449 + 4400 3.336061 44.284907 23.644422 + 4500 3.4113328 44.422882 23.718217 + 4600 3.4855959 44.56071 23.791833 + 4700 3.559768 44.698385 23.865272 + 4800 3.6345718 44.835898 23.938532 + 4900 3.7088449 44.973245 24.011614 + 5000 3.783715 45.110417 24.084519 + 5100 3.8586569 45.247409 24.157245 + 5200 3.9334989 45.384214 24.229793 + 5300 4.008328 45.520826 24.302161 + 5400 4.083256 45.657238 24.37435 + 5500 4.158231 45.793445 24.44636 + 5600 4.2330759 45.92944 24.518189 + 5700 4.3078279 46.065217 24.589837 + 5800 4.3823259 46.200772 24.661303 + 5900 4.456614 46.336097 24.732587 + 6000 4.531626 46.471189 24.803688 + 6100 4.6070759 46.60604 24.874606 + 6200 4.682158 46.740647 24.94534 + 6300 4.7572029 46.875004 25.015889 + 6400 4.8321478 47.009107 25.086252 + 6500 4.907202 47.14295 25.156429 + 6600 4.982512 47.276528 25.22642 + 6700 5.057462 47.409838 25.296223 + 6800 5.132514 47.542875 25.365838 + 6900 5.2074189 47.675634 25.435265 + 7000 5.2830179 47.808113 25.504502 + 7100 5.3574829 47.940306 25.57355 + 7200 5.4317138 48.072209 25.642407 + 7300 5.505924 48.20382 25.711073 + 7400 5.5796659 48.335135 25.779548 + 7500 5.6538038 48.46615 25.847831 + 7600 5.72785 48.596861 25.915922 + 7700 5.8017068 48.727267 25.98382 + 7800 5.8753419 48.857363 26.051525 + 7900 5.9490888 48.987147 26.119036 + 8000 6.0236459 49.116615 26.186353 + 8100 6.0989349 49.245766 26.253475 + 8200 6.1741898 49.374597 26.320403 + 8300 6.2491179 49.503104 26.387136 + 8400 6.3239679 49.631286 26.453674 + 8500 6.398454 49.759141 26.520016 + 8600 6.473027 49.886666 26.586162 + 8700 6.5473979 50.013859 26.652112 + 8800 6.6218309 50.140719 26.717866 + 8900 6.696429 50.267243 26.783423 + 9000 6.772208 50.393429 26.848784 + 9100 6.8467579 50.519276 26.913949 + 9200 6.9207659 50.644783 26.978916 + 9300 6.994838 50.769947 27.043687 + 9400 7.0686338 50.894768 27.10826 + 9500 7.1424768 51.019243 27.172637 + 9600 7.2164509 51.143372 27.236816 + 9700 7.2902298 51.267153 27.300799 + 9800 7.3642149 51.390586 27.364584 + 9900 7.4384868 51.513669 27.428173 + 10000 7.5135789 51.636401 27.491564 +Loop time of 7.51392 on 4 procs for 10000 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.00681293 (0.072448) -Outpt time (%) = 0.0337675 (0.359081) -Other time (%) = 9.3633 (99.5685) +Comm time (%) = 0.00633544 (0.0843161) +Outpt time (%) = 0.0327743 (0.436182) +Other time (%) = 7.47481 (99.4795) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/two_temperature/bar1d_ttm.screen b/examples/USER/atc/two_temperature/bar1d_ttm.screen index 72c46375b3..d0def98330 100644 --- a/examples/USER/atc/two_temperature/bar1d_ttm.screen +++ b/examples/USER/atc/two_temperature/bar1d_ttm.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Reading data file ... orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) 4 by 1 by 1 MPI processor grid @@ -424,13 +424,13 @@ Step Temp E_pair E_mol TotEng Press 3980 27.430392 -6402.8753 0 -6120.378 -907.1389 3990 27.280815 -6400.7088 0 -6119.7519 -902.24647 4000 27.271626 -6399.937 0 -6119.0747 -900.07961 -Loop time of 104.193 on 4 procs for 4000 steps with 3456 atoms +Loop time of 91.652 on 4 procs for 4000 steps with 3456 atoms -Pair time (%) = 37.5415 (36.0308) -Neigh time (%) = 16.134 (15.4848) -Comm time (%) = 9.27252 (8.89938) -Outpt time (%) = 0.200658 (0.192583) -Other time (%) = 41.0442 (39.3925) +Pair time (%) = 36.2719 (39.5757) +Neigh time (%) = 15.3881 (16.7897) +Comm time (%) = 5.02983 (5.48797) +Outpt time (%) = 0.0590596 (0.064439) +Other time (%) = 34.9031 (38.0822) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/two_temperature/cutout.screen b/examples/USER/atc/two_temperature/cutout.screen index c209fb4888..508fe6f8dd 100644 --- a/examples/USER/atc/two_temperature/cutout.screen +++ b/examples/USER/atc/two_temperature/cutout.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units metal variable INF equal 1000 @@ -66,13 +66,13 @@ Step Temp E_pair E_mol TotEng Press 160 13.938224 -1802.0525 0 -1800.2382 -11790.033 180 12.23396 -1802.7 0 -1801.1076 -11276.872 200 11.42006 -1803.1286 0 -1801.6421 -10730.804 -Loop time of 0.498039 on 4 procs for 200 steps with 1008 atoms +Loop time of 0.502293 on 4 procs for 200 steps with 1008 atoms -Pair time (%) = 0.23659 (47.5043) +Pair time (%) = 0.237447 (47.2725) Neigh time (%) = 0 (0) -Comm time (%) = 0.250873 (50.3722) -Outpt time (%) = 0.000502408 (0.100877) -Other time (%) = 0.0100734 (2.0226) +Comm time (%) = 0.253115 (50.3918) +Outpt time (%) = 0.000676036 (0.13459) +Other time (%) = 0.0110559 (2.20109) Nlocal: 252 ave 504 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -131,13 +131,13 @@ Step Temp E_pair E_mol TotEng Press 960 5.061993 -1802.6395 0 -1801.9806 -9381.0823 980 7.6242849 -1802.9731 0 -1801.9807 -9319.9173 1000 10.04544 -1803.2677 0 -1801.9601 -9298.5324 -Loop time of 2.03585 on 4 procs for 800 steps with 1008 atoms +Loop time of 2.04514 on 4 procs for 800 steps with 1008 atoms -Pair time (%) = 0.970124 (47.6519) +Pair time (%) = 0.971291 (47.4926) Neigh time (%) = 0 (0) -Comm time (%) = 1.02569 (50.3811) -Outpt time (%) = 0.00154442 (0.0758608) -Other time (%) = 0.0385005 (1.89112) +Comm time (%) = 1.03072 (50.3986) +Outpt time (%) = 0.00227565 (0.111271) +Other time (%) = 0.0408522 (1.99752) Nlocal: 252 ave 504 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -207,23 +207,23 @@ Setting up run ... Memory usage per processor = 52.1308 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 1000 0 7.5905384e-06 13.650794 1.7918648e-05 30 - 1020 0.33422399 8.0867497e-06 14.386397 0.00011143616 168.06236 - 1040 0.66461897 8.2236256e-06 14.569133 0.00020569969 308.34605 - 1060 1.0418689 7.9547417e-06 14.139358 0.00029996263 448.62886 - 1080 1.3717279 7.47106e-06 13.387177 0.00039422497 588.91078 - 1100 1.7004421 6.9291851e-06 12.597525 0.00048848671 729.19182 - 1120 2.0297279 6.4666101e-06 11.970788 0.00058274785 869.47196 - 1140 2.358088 6.1269287e-06 11.536337 0.0006770084 1009.7512 - 1160 2.689328 5.9463401e-06 11.304155 0.00077126834 1150.0296 - 1180 3.0151029 5.7757317e-06 11.035914 0.0008655277 1290.307 - 1200 3.3382609 5.6534832e-06 10.819941 0.00095978645 1430.5836 -Loop time of 3.34089 on 4 procs for 200 steps with 1008 atoms + 1020 0.33390522 8.0867497e-06 14.386397 0.00011143616 168.06236 + 1040 0.66419816 8.2236256e-06 14.569133 0.00020569969 308.34605 + 1060 0.99323916 7.9547417e-06 14.139358 0.00029996263 448.62886 + 1080 1.3224351 7.47106e-06 13.387177 0.00039422497 588.91078 + 1100 1.6522331 6.9291851e-06 12.597525 0.00048848671 729.19182 + 1120 1.9804182 6.4666101e-06 11.970788 0.00058274785 869.47196 + 1140 2.310976 6.1269287e-06 11.536337 0.0006770084 1009.7512 + 1160 2.6388621 5.9463401e-06 11.304155 0.00077126834 1150.0296 + 1180 2.9668522 5.7757317e-06 11.035914 0.0008655277 1290.307 + 1200 3.294523 5.6534832e-06 10.819941 0.00095978645 1430.5836 +Loop time of 3.29723 on 4 procs for 200 steps with 1008 atoms -Pair time (%) = 0.37392 (11.1922) +Pair time (%) = 0.376869 (11.4298) Neigh time (%) = 0 (0) -Comm time (%) = 0.40064 (11.992) -Outpt time (%) = 0.0352977 (1.05654) -Other time (%) = 2.53103 (75.7592) +Comm time (%) = 0.394623 (11.9683) +Outpt time (%) = 0.0362152 (1.09835) +Other time (%) = 2.48953 (75.5035) Nlocal: 252 ave 504 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -246,23 +246,23 @@ Setting up run ... Memory usage per processor = 52.1308 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 1200 0 5.6534832e-06 10.819941 0.00095978645 1430.5836 - 1220 0.32868695 5.6247016e-06 10.745001 0.0009597804 1430.5746 - 1240 0.65368199 5.6705058e-06 10.77004 0.00095977436 1430.5656 - 1260 0.97727609 5.9348763e-06 11.132668 0.00095976831 1430.5566 - 1280 1.3027411 6.3878919e-06 11.792006 0.00095976227 1430.5477 - 1300 1.626188 6.8588119e-06 12.489994 0.00095975623 1430.5387 - 1320 1.9500859 7.3682728e-06 13.289603 0.00095975019 1430.5297 - 1340 2.275892 7.8680354e-06 14.125224 0.00095974416 1430.5207 - 1360 2.5991659 8.1759187e-06 14.694182 0.00095973813 1430.5117 - 1380 2.925755 8.187909e-06 14.802618 0.0009597321 1430.5028 - 1400 3.247787 7.7666161e-06 14.187723 0.00095972607 1430.4938 -Loop time of 3.25042 on 4 procs for 200 steps with 1008 atoms + 1220 0.33387113 5.6247016e-06 10.745001 0.0009597804 1430.5746 + 1240 0.66027904 5.6705058e-06 10.77004 0.00095977436 1430.5656 + 1260 0.98564315 5.9348763e-06 11.132668 0.00095976831 1430.5566 + 1280 1.311569 6.3878919e-06 11.792006 0.00095976227 1430.5477 + 1300 1.6400352 6.8588119e-06 12.489994 0.00095975623 1430.5387 + 1320 1.968184 7.3682728e-06 13.289603 0.00095975019 1430.5297 + 1340 2.2977772 7.8680354e-06 14.125224 0.00095974416 1430.5207 + 1360 2.624141 8.1759187e-06 14.694182 0.00095973813 1430.5117 + 1380 2.9510572 8.187909e-06 14.802618 0.0009597321 1430.5028 + 1400 3.2788641 7.7666161e-06 14.187723 0.00095972607 1430.4938 +Loop time of 3.28154 on 4 procs for 200 steps with 1008 atoms -Pair time (%) = 0.370627 (11.4024) +Pair time (%) = 0.373896 (11.3939) Neigh time (%) = 0 (0) -Comm time (%) = 0.390143 (12.0029) -Outpt time (%) = 0.0348133 (1.07104) -Other time (%) = 2.45484 (75.5237) +Comm time (%) = 0.391092 (11.9179) +Outpt time (%) = 0.0359665 (1.09602) +Other time (%) = 2.48059 (75.5921) Nlocal: 252 ave 504 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/two_temperature/gaussianIC_ttm.screen b/examples/USER/atc/two_temperature/gaussianIC_ttm.screen index 24de8a5e4b..6f62c1a7a2 100644 --- a/examples/USER/atc/two_temperature/gaussianIC_ttm.screen +++ b/examples/USER/atc/two_temperature/gaussianIC_ttm.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic @@ -146,13 +146,13 @@ Step Temp PotEng AtC[2] AtC[4] 380 17.078663 -6501.3555 20.478377 21.401648 390 16.828211 -6498.6205 20.179895 21.393129 400 16.644766 -6496.5243 19.968603 21.3825 -Loop time of 9.85658 on 4 procs for 400 steps with 3456 atoms +Loop time of 9.69796 on 4 procs for 400 steps with 3456 atoms -Pair time (%) = 3.59722 (36.4956) -Neigh time (%) = 1.53921 (15.616) -Comm time (%) = 0.568034 (5.76299) -Outpt time (%) = 0.0155697 (0.157963) -Other time (%) = 4.13655 (41.9674) +Pair time (%) = 3.59732 (37.0936) +Neigh time (%) = 1.52819 (15.7578) +Comm time (%) = 0.470156 (4.84799) +Outpt time (%) = 0.0142953 (0.147405) +Other time (%) = 4.08799 (42.1531) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/two_temperature/no_atoms.screen b/examples/USER/atc/two_temperature/no_atoms.screen index 33fd77b7fd..70aa830aa9 100644 --- a/examples/USER/atc/two_temperature/no_atoms.screen +++ b/examples/USER/atc/two_temperature/no_atoms.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) #units real units metal @@ -54,33 +54,33 @@ Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 0 0 59.94586 20 1.7847722 21.567177 - 20 0.094559908 59.95972 20.00454 1.770575 21.52456 - 40 0.1876359 59.97247 20.008795 1.7578608 21.370605 - 60 0.27565789 59.983888 20.012606 1.7464745 21.232182 - 80 0.36167002 59.994113 20.016019 1.7362775 21.108216 - 100 0.44765282 60.00327 20.019076 1.7271457 20.997198 - 120 0.53358984 60.01147 20.021814 1.7189676 20.897776 - 140 0.61966681 60.018815 20.024266 1.7116438 20.808739 - 160 0.70568585 60.025391 20.026462 1.7050849 20.729002 - 180 0.7916019 60.031281 20.028429 1.6992111 20.657594 - 200 0.87768698 60.036556 20.030191 1.6939509 20.593644 - 220 0.96364689 60.04128 20.031768 1.6892401 20.536374 - 240 1.0497129 60.045511 20.033181 1.6850213 20.485086 - 260 1.1348798 60.049299 20.034447 1.6812432 20.439154 - 280 1.219187 60.052692 20.035581 1.6778597 20.398021 - 300 1.3039889 60.05573 20.036596 1.6748297 20.361184 - 320 1.3871789 60.058451 20.037506 1.6721161 20.328194 - 340 1.4697039 60.060888 20.03832 1.6696859 20.298651 - 360 1.5513129 60.063071 20.03905 1.6675096 20.272193 - 380 1.6349728 60.065025 20.039703 1.6655606 20.248499 - 400 1.715652 60.066775 20.040289 1.6638152 20.227279 -Loop time of 1.71636 on 4 procs for 400 steps with 0 atoms + 20 0.10221195 59.95972 20.00454 1.770575 21.52456 + 40 0.198807 59.97247 20.008795 1.7578608 21.370605 + 60 0.29154301 59.983888 20.012606 1.7464745 21.232182 + 80 0.38095403 59.994113 20.016019 1.7362775 21.108216 + 100 0.46991491 60.00327 20.019076 1.7271457 20.997198 + 120 0.55882907 60.01147 20.021814 1.7189676 20.897776 + 140 0.64751601 60.018815 20.024266 1.7116438 20.808739 + 160 0.73612905 60.025391 20.026462 1.7050849 20.729002 + 180 0.82337594 60.031281 20.028429 1.6992111 20.657594 + 200 0.90954089 60.036556 20.030191 1.6939509 20.593644 + 220 0.99553084 60.04128 20.031768 1.6892401 20.536374 + 240 1.08147 60.045511 20.033181 1.6850213 20.485086 + 260 1.166857 60.049299 20.034447 1.6812432 20.439154 + 280 1.25155 60.052692 20.035581 1.6778597 20.398021 + 300 1.3365269 60.05573 20.036596 1.6748297 20.361184 + 320 1.4200161 60.058451 20.037506 1.6721161 20.328194 + 340 1.502708 60.060888 20.03832 1.6696859 20.298651 + 360 1.584657 60.063071 20.03905 1.6675096 20.272193 + 380 1.66856 60.065025 20.039703 1.6655606 20.248499 + 400 1.749352 60.066775 20.040289 1.6638152 20.227279 +Loop time of 1.75006 on 4 procs for 400 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.000299633 (0.0174574) -Outpt time (%) = 0.0178589 (1.04051) -Other time (%) = 1.6982 (98.942) +Comm time (%) = 0.000321686 (0.0183815) +Outpt time (%) = 0.0182076 (1.0404) +Other time (%) = 1.73153 (98.9412) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -113,33 +113,33 @@ Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 400 0 60.066775 20.040289 1.6638152 20.227279 - 420 0.09533 60.074057 20.042563 1.7526734 21.206964 - 440 0.19018912 60.08642 20.046435 1.7697616 21.398727 - 460 0.28450799 60.099602 20.050578 1.7726213 21.43082 - 480 0.37877202 60.112889 20.054768 1.7731138 21.436346 - 500 0.47306705 60.126162 20.058968 1.7732124 21.437452 - 520 0.56726408 60.139402 20.063168 1.7732452 21.437821 - 540 0.66152406 60.152606 20.067367 1.773267 21.438066 - 560 0.75575399 60.165773 20.071564 1.7732869 21.438289 - 580 0.84996295 60.178904 20.075757 1.7733063 21.438507 - 600 0.94429898 60.191997 20.079946 1.7733256 21.438723 - 620 1.0385501 60.205055 20.084131 1.7733447 21.438937 - 640 1.1328201 60.218075 20.08831 1.7733637 21.43915 - 660 1.227154 60.23106 20.092484 1.7733825 21.439362 - 680 1.3213751 60.244008 20.096653 1.7734013 21.439572 - 700 1.4154861 60.256919 20.100815 1.7734199 21.439781 - 720 1.509824 60.269795 20.10497 1.7734384 21.439989 - 740 1.6041791 60.282635 20.109119 1.7734568 21.440195 - 760 1.6985171 60.295439 20.11326 1.7734751 21.4404 - 780 1.7927301 60.308207 20.117395 1.7734932 21.440604 - 800 1.8868361 60.320939 20.121522 1.7735113 21.440807 -Loop time of 1.88754 on 4 procs for 400 steps with 0 atoms + 420 0.095464945 60.074057 20.042563 1.7526734 21.206964 + 440 0.19152403 60.08642 20.046435 1.7697616 21.398727 + 460 0.28779101 60.099602 20.050578 1.7726213 21.43082 + 480 0.3835609 60.112889 20.054768 1.7731138 21.436346 + 500 0.47901011 60.126162 20.058968 1.7732124 21.437452 + 520 0.57428908 60.139402 20.063168 1.7732452 21.437821 + 540 0.66970706 60.152606 20.067367 1.773267 21.438066 + 560 0.76507902 60.165773 20.071564 1.7732869 21.438289 + 580 0.86034012 60.178904 20.075757 1.7733063 21.438507 + 600 0.95567799 60.191997 20.079946 1.7733256 21.438723 + 620 1.05073 60.205055 20.084131 1.7733447 21.438937 + 640 1.1457591 60.218075 20.08831 1.7733637 21.43915 + 660 1.2408929 60.23106 20.092484 1.7733825 21.439362 + 680 1.3361621 60.244008 20.096653 1.7734013 21.439572 + 700 1.4312041 60.256919 20.100815 1.7734199 21.439781 + 720 1.5261421 60.269795 20.10497 1.7734384 21.439989 + 740 1.621491 60.282635 20.109119 1.7734568 21.440195 + 760 1.7164299 60.295439 20.11326 1.7734751 21.4404 + 780 1.8109391 60.308207 20.117395 1.7734932 21.440604 + 800 1.9053011 60.320939 20.121522 1.7735113 21.440807 +Loop time of 1.906 on 4 procs for 400 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.00030458 (0.0161363) -Outpt time (%) = 0.0178796 (0.947244) -Other time (%) = 1.86936 (99.0366) +Comm time (%) = 0.000302434 (0.0158675) +Outpt time (%) = 0.0180404 (0.946505) +Other time (%) = 1.88765 (99.0376) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -161,33 +161,33 @@ Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 800 0 60.320939 20.121522 1.7735113 21.440807 - 820 0.094853878 60.326208 20.123317 1.6666305 20.24139 - 840 0.19009781 60.326191 20.123452 1.6491438 20.045155 - 860 0.28562403 60.325301 20.123302 1.6462322 20.012481 - 880 0.38073802 60.324267 20.123096 1.6457454 20.007018 - 900 0.475806 60.323212 20.122873 1.6456621 20.006083 - 920 0.5709269 60.322156 20.122641 1.6456459 20.005902 - 940 0.66599798 60.321102 20.122402 1.645641 20.005846 - 960 0.76101303 60.320051 20.122158 1.645638 20.005813 - 980 0.85602498 60.319003 20.121908 1.6456354 20.005783 - 1000 0.950948 60.317957 20.121654 1.6456328 20.005754 - 1020 1.0459728 60.316914 20.121396 1.6456303 20.005726 - 1040 1.141047 60.315874 20.121135 1.6456279 20.005699 - 1060 1.23631 60.314837 20.120871 1.6456255 20.005672 - 1080 1.3315799 60.313803 20.120603 1.6456231 20.005645 - 1100 1.426743 60.312771 20.120334 1.6456208 20.005619 - 1120 1.5219119 60.311742 20.120061 1.6456185 20.005593 - 1140 1.6170979 60.310716 20.119787 1.6456162 20.005568 - 1160 1.7123299 60.309693 20.119511 1.645614 20.005543 - 1180 1.8074679 60.308673 20.119234 1.6456118 20.005519 - 1200 1.9025059 60.307655 20.118954 1.6456097 20.005495 -Loop time of 1.90322 on 4 procs for 400 steps with 0 atoms + 820 0.096750975 60.326208 20.123317 1.6666305 20.24139 + 840 0.19421101 60.326191 20.123452 1.6491438 20.045155 + 860 0.29054499 60.325301 20.123302 1.6462322 20.012481 + 880 0.38666987 60.324267 20.123096 1.6457454 20.007018 + 900 0.48296905 60.323212 20.122873 1.6456621 20.006083 + 920 0.57928109 60.322156 20.122641 1.6456459 20.005902 + 940 0.67532802 60.321102 20.122402 1.645641 20.005846 + 960 0.77131391 60.320051 20.122158 1.645638 20.005813 + 980 0.86685491 60.319003 20.121908 1.6456354 20.005783 + 1000 0.96213293 60.317957 20.121654 1.6456328 20.005754 + 1020 1.0567429 60.316914 20.121396 1.6456303 20.005726 + 1040 1.1508939 60.315874 20.121135 1.6456279 20.005699 + 1060 1.2453821 60.314837 20.120871 1.6456255 20.005672 + 1080 1.339725 60.313803 20.120603 1.6456231 20.005645 + 1100 1.433979 60.312771 20.120334 1.6456208 20.005619 + 1120 1.5282619 60.311742 20.120061 1.6456185 20.005593 + 1140 1.6224539 60.310716 20.119787 1.6456162 20.005568 + 1160 1.761029 60.309693 20.119511 1.645614 20.005543 + 1180 1.858799 60.308673 20.119234 1.6456118 20.005519 + 1200 1.95327 60.307655 20.118954 1.6456097 20.005495 +Loop time of 1.95399 on 4 procs for 400 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.000290453 (0.0152612) -Outpt time (%) = 0.0179819 (0.944819) -Other time (%) = 1.88494 (99.0399) +Comm time (%) = 0.000297368 (0.0152185) +Outpt time (%) = 0.0181158 (0.927121) +Other time (%) = 1.93557 (99.0577) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/two_temperature/restart.screen b/examples/USER/atc/two_temperature/restart.screen index ea197fb0dd..ab5ce48b10 100644 --- a/examples/USER/atc/two_temperature/restart.screen +++ b/examples/USER/atc/two_temperature/restart.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Reading data file ... orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) 4 by 1 by 1 MPI processor grid @@ -28,13 +28,13 @@ Step Temp E_pair E_mol TotEng Press 800 16.671491 -6503.8814 0 -6332.1868 -1228.9533 900 16.671491 -6505.846 0 -6334.1514 -1235.4657 1000 16.671491 -6504.4261 0 -6332.7314 -1231.2716 -Loop time of 21.2328 on 4 procs for 1000 steps with 3456 atoms +Loop time of 19.7594 on 4 procs for 1000 steps with 3456 atoms -Pair time (%) = 9.10513 (42.8824) -Neigh time (%) = 3.86009 (18.1799) -Comm time (%) = 1.60985 (7.58191) -Outpt time (%) = 0.000943601 (0.00444407) -Other time (%) = 6.65677 (31.3514) +Pair time (%) = 8.87045 (44.8924) +Neigh time (%) = 3.79509 (19.2065) +Comm time (%) = 1.14559 (5.79771) +Outpt time (%) = 0.000865936 (0.00438241) +Other time (%) = 5.94736 (30.099) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -76,13 +76,13 @@ Step Temp E_pair E_mol TotEng Press 1800 21.314998 -6465.4549 0 -6245.9382 -1104.9574 1900 21.353208 -6458.9075 0 -6238.9973 -1085.5335 2000 21.394021 -6453.327 0 -6232.9964 -1069.954 -Loop time of 50.0809 on 4 procs for 2000 steps with 3456 atoms +Loop time of 46.953 on 4 procs for 2000 steps with 3456 atoms -Pair time (%) = 18.4234 (36.7873) -Neigh time (%) = 7.85611 (15.6868) -Comm time (%) = 3.43103 (6.85097) -Outpt time (%) = 0.0019564 (0.00390649) -Other time (%) = 20.3684 (40.671) +Pair time (%) = 18.3041 (38.9839) +Neigh time (%) = 7.82752 (16.671) +Comm time (%) = 2.70777 (5.76698) +Outpt time (%) = 0.00189728 (0.0040408) +Other time (%) = 18.1117 (38.5741) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -137,13 +137,13 @@ Step Temp E_pair E_mol TotEng Press 1800 27.343301 -6410.2665 0 -6128.6661 -928.15556 1900 27.586019 -6407.6536 0 -6123.5535 -917.44798 2000 27.450662 -6401.9839 0 -6119.2778 -903.28749 -Loop time of 53.8605 on 4 procs for 2000 steps with 3456 atoms +Loop time of 46.8731 on 4 procs for 2000 steps with 3456 atoms -Pair time (%) = 18.7079 (34.7339) -Neigh time (%) = 8.06432 (14.9726) -Comm time (%) = 4.4794 (8.31666) -Outpt time (%) = 0.00981998 (0.0182322) -Other time (%) = 22.5991 (41.9586) +Pair time (%) = 18.273 (38.984) +Neigh time (%) = 7.83951 (16.725) +Comm time (%) = 2.87021 (6.12336) +Outpt time (%) = 0.0091598 (0.0195417) +Other time (%) = 17.8812 (38.1481) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/two_temperature/uniform_exchange.screen b/examples/USER/atc/two_temperature/uniform_exchange.screen index 2125089e81..be23e5540b 100644 --- a/examples/USER/atc/two_temperature/uniform_exchange.screen +++ b/examples/USER/atc/two_temperature/uniform_exchange.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) Lattice spacing in x,y,z = 5.405 5.405 5.405 Reading data file ... orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) @@ -67,13 +67,13 @@ Step PotEng Temp AtC[2] AtC[4] 480 -6591.7933 19.843386 20 30 490 -6589.9573 19.837677 20 30 500 -6587.2689 19.832888 20 30 -Loop time of 9.1193 on 4 procs for 500 steps with 3456 atoms +Loop time of 9.11658 on 4 procs for 500 steps with 3456 atoms -Pair time (%) = 4.7124 (51.675) -Neigh time (%) = 2.08011 (22.81) -Comm time (%) = 0.205331 (2.25161) -Outpt time (%) = 0.00345474 (0.0378839) -Other time (%) = 2.118 (23.2255) +Pair time (%) = 4.69684 (51.5197) +Neigh time (%) = 2.05383 (22.5285) +Comm time (%) = 0.219258 (2.40505) +Outpt time (%) = 0.00334954 (0.0367412) +Other time (%) = 2.14331 (23.51) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -595,13 +595,13 @@ Step PotEng Temp AtC[2] AtC[4] 5480 -6538.0259 25.322264 25.372916 25.302183 5490 -6538.1544 25.3361 25.386454 25.302798 5500 -6536.8742 25.212636 25.393996 25.303497 -Loop time of 128.05 on 4 procs for 5000 steps with 3456 atoms +Loop time of 110.71 on 4 procs for 5000 steps with 3456 atoms -Pair time (%) = 50.4992 (39.437) -Neigh time (%) = 22.7834 (17.7926) -Comm time (%) = 8.60588 (6.72071) -Outpt time (%) = 0.118921 (0.0928704) -Other time (%) = 46.0428 (35.9568) +Pair time (%) = 47.92 (43.2843) +Neigh time (%) = 21.1005 (19.0592) +Comm time (%) = 3.81435 (3.44536) +Outpt time (%) = 0.050462 (0.0455803) +Other time (%) = 37.8247 (34.1656) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/two_temperature/uniform_heating.screen b/examples/USER/atc/two_temperature/uniform_heating.screen index da0db2d42b..2e0873ad6e 100644 --- a/examples/USER/atc/two_temperature/uniform_heating.screen +++ b/examples/USER/atc/two_temperature/uniform_heating.screen @@ -1,4 +1,4 @@ -LAMMPS (27 Aug 2013) +LAMMPS (30 Aug 2013) units real atom_style atomic boundary f p p @@ -52,17 +52,17 @@ Setting up run ... Memory usage per processor = 52.5067 Mbytes Step CPU PotEng TotEng Temp AtC[1] AtC[2] 0 0 -4406.6687 -4200.7544 29.995658 206.60693 20 - 100 1.3267951 -4258.7421 -4155.7253 15.006513 206.60693 20 - 200 2.6403601 -4317.7651 -4214.7483 15.006513 206.60693 20 - 300 3.952543 -4308.7092 -4205.6924 15.006513 206.60693 20 - 400 5.2647691 -4305.0489 -4202.0322 15.006513 206.60693 20 -Loop time of 5.26506 on 4 procs for 400 steps with 2304 atoms + 100 1.3336291 -4258.7421 -4155.7253 15.006513 206.60693 20 + 200 2.6537662 -4317.7651 -4214.7483 15.006513 206.60693 20 + 300 3.973542 -4308.7092 -4205.6924 15.006513 206.60693 20 + 400 5.2899361 -4305.0489 -4202.0322 15.006513 206.60693 20 +Loop time of 5.29024 on 4 procs for 400 steps with 2304 atoms -Pair time (%) = 2.34096 (44.4621) -Neigh time (%) = 0.982188 (18.6548) -Comm time (%) = 0.444384 (8.44024) -Outpt time (%) = 0.00130969 (0.0248752) -Other time (%) = 1.49622 (28.4179) +Pair time (%) = 2.34527 (44.332) +Neigh time (%) = 0.981052 (18.5445) +Comm time (%) = 0.452421 (8.55199) +Outpt time (%) = 0.00135154 (0.0255477) +Other time (%) = 1.51015 (28.5459) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -101,23 +101,23 @@ Setting up run ... Memory usage per processor = 54.7588 Mbytes Step CPU PotEng TotEng Temp AtC[1] AtC[2] 0 0 -4305.0489 -4202.0322 15.006513 206.60693 20 - 100 1.4705532 -4284.0298 -4161.843 17.799025 245.0222 23.187441 - 200 2.9312861 -4271.7421 -4126.3033 21.186144 291.62707 27.054401 - 300 4.390132 -4252.1549 -4092.7431 23.221609 319.6337 29.378203 - 400 5.8469391 -4243.1541 -4066.5034 25.732803 354.18694 32.245198 - 500 7.3073812 -4220.6621 -4038.0194 26.605675 366.20291 33.242203 - 600 9.5121281 -4216.5541 -4017.5256 28.992598 399.04557 35.967267 - 700 11.42119 -4214.2511 -3996.8158 31.673922 435.9421 39.028693 - 800 12.889353 -4198.8979 -3978.4057 32.119215 442.05328 39.535758 - 900 14.360474 -4186.3755 -3963.2872 32.4974 447.23922 39.966052 - 1000 15.839964 -4182.9374 -3949.4046 34.018855 468.17471 41.703139 -Loop time of 15.8402 on 4 procs for 1000 steps with 2304 atoms + 100 1.4804151 -4284.0298 -4161.843 17.799025 245.0222 23.187441 + 200 2.951216 -4271.7421 -4126.3033 21.186144 291.62707 27.054401 + 300 4.434792 -4252.1549 -4092.7431 23.221609 319.6337 29.378203 + 400 5.925374 -4243.1541 -4066.5034 25.732803 354.18694 32.245198 + 500 7.416786 -4220.6621 -4038.0194 26.605675 366.20291 33.242203 + 600 8.9195981 -4216.5541 -4017.5256 28.992598 399.04557 35.967267 + 700 10.477291 -4214.2511 -3996.8158 31.673922 435.9421 39.028693 + 800 12.002079 -4198.8979 -3978.4057 32.119215 442.05328 39.535758 + 900 13.536658 -4186.3755 -3963.2872 32.4974 447.23922 39.966052 + 1000 15.090436 -4182.9374 -3949.4046 34.018855 468.17471 41.703139 +Loop time of 15.0907 on 4 procs for 1000 steps with 2304 atoms -Pair time (%) = 6.09437 (38.474) -Neigh time (%) = 2.56562 (16.1968) -Comm time (%) = 1.41499 (8.93286) -Outpt time (%) = 0.00569111 (0.0359282) -Other time (%) = 5.75958 (36.3604) +Pair time (%) = 5.92125 (39.2377) +Neigh time (%) = 2.50863 (16.6237) +Comm time (%) = 1.35303 (8.96596) +Outpt time (%) = 0.00570291 (0.0377909) +Other time (%) = 5.3021 (35.1349) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 From d018e873d510fabe0421b24f8a642fb48c752c37 Mon Sep 17 00:00:00 2001 From: rjones Date: Sun, 1 Sep 2013 08:07:55 +0000 Subject: [PATCH 04/10] ATC version 2.0, date: Sep1 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10710 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/USER/atc/svn_add.stdout | 80 ++++++++++++++++++++++++++++++++++ doc/USER/atc/svn_commit.stdout | 3 ++ 2 files changed, 83 insertions(+) create mode 100644 doc/USER/atc/svn_add.stdout create mode 100644 doc/USER/atc/svn_commit.stdout diff --git a/doc/USER/atc/svn_add.stdout b/doc/USER/atc/svn_add.stdout new file mode 100644 index 0000000000..e34859c4d9 --- /dev/null +++ b/doc/USER/atc/svn_add.stdout @@ -0,0 +1,80 @@ +svn: warning: 'man_add_molecule.html' is already under version control +svn: warning: 'man_add_species.html' is already under version control +svn: warning: 'man_atom_element_map.html' is already under version control +svn: warning: 'man_atom_weight.html' is already under version control +svn: warning: 'man_atomic_charge.html' is already under version control +svn: warning: 'man_boundary.html' is already under version control +svn: warning: 'man_boundary_dynamics.html' is already under version control +svn: warning: 'man_boundary_faceset.html' is already under version control +svn: warning: 'man_boundary_integral.html' is already under version control +svn: warning: 'man_consistent_fe_initialization.html' is already under version control +svn: warning: 'man_contour_integral.html' is already under version control +svn: warning: 'man_control.html' is already under version control +svn: warning: 'man_control_momentum.html' is already under version control +svn: warning: 'man_control_thermal.html' is already under version control +svn: warning: 'man_control_thermal_correction_max_iterations.html' is already under version control +svn: warning: 'man_decomposition.html' is already under version control +svn: warning: 'man_electron_integration.html' is already under version control +svn: warning: 'man_equilibrium_start.html' is already under version control +svn: warning: 'man_extrinsic_exchange.html' is already under version control +svn: warning: 'man_fe_md_boundary.html' is already under version control +svn: warning: 'man_fem_mesh.html' is already under version control +svn: warning: 'man_filter_scale.html' is already under version control +svn: warning: 'man_filter_type.html' is already under version control +svn: warning: 'man_fix_atc.html' is already under version control +svn: warning: 'man_fix_flux.html' is already under version control +svn: warning: 'man_fix_nodes.html' is already under version control +svn: warning: 'man_hardy_computes.html' is already under version control +svn: warning: 'man_hardy_fields.html' is already under version control +svn: warning: 'man_hardy_gradients.html' is already under version control +svn: warning: 'man_hardy_kernel.html' is already under version control +svn: warning: 'man_hardy_on_the_fly.html' is already under version control +svn: warning: 'man_hardy_rates.html' is already under version control +svn: warning: 'man_initial.html' is already under version control +svn: warning: 'man_internal_atom_integrate.html' is already under version control +svn: warning: 'man_internal_element_set.html' is already under version control +svn: warning: 'man_internal_quadrature.html' is already under version control +svn: warning: 'man_kernel_function.html' is already under version control +svn: warning: 'man_localized_lambda.html' is already under version control +svn: warning: 'man_lumped_lambda_solve.html' is already under version control +svn: warning: 'man_mask_direction.html' is already under version control +svn: warning: 'man_mass_matrix.html' is already under version control +svn: warning: 'man_material.html' is already under version control +svn: warning: 'man_mesh_add_to_nodeset.html' is already under version control +svn: warning: 'man_mesh_create.html' is already under version control +svn: warning: 'man_mesh_create_elementset.html' is already under version control +svn: warning: 'man_mesh_create_faceset_box.html' is already under version control +svn: warning: 'man_mesh_create_faceset_plane.html' is already under version control +svn: warning: 'man_mesh_create_nodeset.html' is already under version control +svn: warning: 'man_mesh_delete_elements.html' is already under version control +svn: warning: 'man_mesh_nodeset_to_elementset.html' is already under version control +svn: warning: 'man_mesh_output.html' is already under version control +svn: warning: 'man_mesh_quadrature.html' is already under version control +svn: warning: 'man_mesh_read.html' is already under version control +svn: warning: 'man_mesh_write.html' is already under version control +svn: warning: 'man_momentum_time_integration.html' is already under version control +svn: warning: 'man_output.html' is already under version control +svn: warning: 'man_output_elementset.html' is already under version control +svn: warning: 'man_output_nodeset.html' is already under version control +svn: warning: 'man_pair_interactions.html' is already under version control +svn: warning: 'man_poisson_solver.html' is already under version control +svn: warning: 'man_read_restart.html' is already under version control +svn: warning: 'man_remove_molecule.html' is already under version control +svn: warning: 'man_remove_source.html' is already under version control +svn: warning: 'man_remove_species.html' is already under version control +svn: warning: 'man_reset_atomic_reference_positions.html' is already under version control +svn: warning: 'man_reset_time.html' is already under version control +svn: warning: 'man_sample_frequency.html' is already under version control +svn: warning: 'man_set.html' is already under version control +svn: warning: 'man_source.html' is already under version control +svn: warning: 'man_source_integration.html' is already under version control +svn: warning: 'man_temperature_definition.html' is already under version control +svn: warning: 'man_thermal_time_integration.html' is already under version control +svn: warning: 'man_time_filter.html' is already under version control +svn: warning: 'man_track_displacement.html' is already under version control +svn: warning: 'man_unfix_flux.html' is already under version control +svn: warning: 'man_unfix_nodes.html' is already under version control +svn: warning: 'man_write_atom_weights.html' is already under version control +svn: warning: 'man_write_restart.html' is already under version control +A svn_add.stdout +A svn_commit.stdout diff --git a/doc/USER/atc/svn_commit.stdout b/doc/USER/atc/svn_commit.stdout new file mode 100644 index 0000000000..c820775c83 --- /dev/null +++ b/doc/USER/atc/svn_commit.stdout @@ -0,0 +1,3 @@ +Adding atc/svn_add.stdout +Adding atc/svn_commit.stdout +Transmitting file data .. \ No newline at end of file From 06de308627a09dff27ea62806f709f1b87fcb083 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 4 Sep 2013 15:23:16 +0000 Subject: [PATCH 05/10] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10712 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/fix_rigid.html | 10 ++++++++-- doc/fix_rigid.txt | 10 ++++++++-- doc/fix_viscous.html | 13 ++++++++----- doc/fix_viscous.txt | 13 ++++++++----- 4 files changed, 32 insertions(+), 14 deletions(-) diff --git a/doc/fix_rigid.html b/doc/fix_rigid.html index 5947f83c3b..3f2170d61a 100644 --- a/doc/fix_rigid.html +++ b/doc/fix_rigid.html @@ -391,8 +391,14 @@ time units and determines how rapidly the temperature is relaxed. For example, a value of 100.0 means to relax the temperature in a timespan of (roughly) 100 time units (tau or fmsec or psec - see the units command). The random # seed must be a positive -integer. The way the Langevin thermostatting operates is explained on -the fix langevin doc page. +integer. +

+

The way that Langevin thermostatting operates is explained on the fix +langevin doc page. If you wish to simply viscously +damp the rotational motion without thermostatting, you can set +Tstart and Tstop to 0.0, which means only the viscous drag term in +the Langevin thermostat will be applied. See the discussion on the +fix viscous doc page for details.

IMPORTANT NOTE: When the langevin keyword is used with fix rigid versus fix rigid/small, different dynamics will result for parallel diff --git a/doc/fix_rigid.txt b/doc/fix_rigid.txt index 948b8e14ee..ef3e98025b 100644 --- a/doc/fix_rigid.txt +++ b/doc/fix_rigid.txt @@ -377,8 +377,14 @@ time units and determines how rapidly the temperature is relaxed. For example, a value of 100.0 means to relax the temperature in a timespan of (roughly) 100 time units (tau or fmsec or psec - see the "units"_units.html command). The random # {seed} must be a positive -integer. The way the Langevin thermostatting operates is explained on -the "fix langevin"_fix_langevin.html doc page. +integer. + +The way that Langevin thermostatting operates is explained on the "fix +langevin"_fix_langevin.html doc page. If you wish to simply viscously +damp the rotational motion without thermostatting, you can set +{Tstart} and {Tstop} to 0.0, which means only the viscous drag term in +the Langevin thermostat will be applied. See the discussion on the +"fix viscous"_doc/fix_viscous.html doc page for details. IMPORTANT NOTE: When the {langevin} keyword is used with fix rigid versus fix rigid/small, different dynamics will result for parallel diff --git a/doc/fix_viscous.html b/doc/fix_viscous.html index 2140a7e8cc..9d890a071a 100644 --- a/doc/fix_viscous.html +++ b/doc/fix_viscous.html @@ -76,11 +76,14 @@ needed, gamma can be adjusted for atoms of different sizes force term to thermostat the system at a chosen temperature. The fix langevin command does this. It has the same viscous damping term as fix viscous and adds a random force to each -atom. Hence if using fix langevin you do not typically need to use -fix viscous. Also note that the gamma of fix viscous is related to -the damping parameter of fix langevin, except that -the units of gamma are force/velocity and the units of damp are time, -so that it can more easily be used as a thermostat. +atom. The random force term is proportional to the sqrt of the chosen +thermostatting temperature. Thus if you use fix langevin with a +target T = 0, its random force term is zero, and you are essentially +performing the same operation as fix viscous. Also note that the +gamma of fix viscous is related to the damping parameter of fix +langevin, however the former is specified in units +of force/velocity and the latter in units of time, so that it can more +easily be used as a thermostat.

diff --git a/doc/fix_viscous.txt b/doc/fix_viscous.txt index 355a099fad..9c77aabe7f 100644 --- a/doc/fix_viscous.txt +++ b/doc/fix_viscous.txt @@ -67,11 +67,14 @@ Note that Brownian dynamics models also typically include a randomized force term to thermostat the system at a chosen temperature. The "fix langevin"_fix_langevin.html command does this. It has the same viscous damping term as fix viscous and adds a random force to each -atom. Hence if using fix {langevin} you do not typically need to use -fix {viscous}. Also note that the gamma of fix viscous is related to -the damping parameter of "fix langevin"_fix_langevin.html, except that -the units of gamma are force/velocity and the units of damp are time, -so that it can more easily be used as a thermostat. +atom. The random force term is proportional to the sqrt of the chosen +thermostatting temperature. Thus if you use fix langevin with a +target T = 0, its random force term is zero, and you are essentially +performing the same operation as fix viscous. Also note that the +gamma of fix viscous is related to the damping parameter of "fix +langevin"_fix_langevin.html, however the former is specified in units +of force/velocity and the latter in units of time, so that it can more +easily be used as a thermostat. :line From 2a6b344897c7fc6956fdf57bb892bfcb0347b27f Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 4 Sep 2013 17:03:05 +0000 Subject: [PATCH 06/10] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10713 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/compute_reduce.cpp | 9 ++++--- src/respa.cpp | 8 ------- src/velocity.cpp | 53 +++++++++++++++++++++++++++++++++++------- src/velocity.h | 2 +- 4 files changed, 52 insertions(+), 20 deletions(-) diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp index bb750a2ada..fdc3029609 100644 --- a/src/compute_reduce.cpp +++ b/src/compute_reduce.cpp @@ -195,7 +195,8 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) : "calculate a per-atom array"); if (argindex[i] && argindex[i] > modify->compute[icompute]->size_peratom_cols) - error->all(FLERR,"Compute reduce compute array is accessed out-of-range"); + error->all(FLERR, + "Compute reduce compute array is accessed out-of-range"); } else if (modify->compute[icompute]->local_flag) { flavor[i] = LOCAL; if (argindex[i] == 0 && @@ -207,8 +208,10 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) : "calculate a local array"); if (argindex[i] && argindex[i] > modify->compute[icompute]->size_local_cols) - error->all(FLERR,"Compute reduce compute array is accessed out-of-range"); - } else error->all(FLERR,"Compute reduce compute calculates global values"); + error->all(FLERR, + "Compute reduce compute array is accessed out-of-range"); + } else error->all(FLERR, + "Compute reduce compute calculates global values"); } else if (which[i] == FIX) { int ifix = modify->find_fix(ids[i]); diff --git a/src/respa.cpp b/src/respa.cpp index 19a6f7d800..339c965d1a 100644 --- a/src/respa.cpp +++ b/src/respa.cpp @@ -250,14 +250,6 @@ void Respa::init() if (modify->nfix == 0 && comm->me == 0) error->warning(FLERR,"No fixes defined, atoms won't move"); - // warn about incorrect pressures when using rRESPA with fix SHAKE - - int shakeflag = 0; - for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"shake") == 0) shakeflag = 1; - if (shakeflag && comm->me == 0) - error->warning(FLERR,"Fix shake with rRESPA computes invalid pressures"); - // create fix needed for storing atom-based respa level forces // will delete it at end of run diff --git a/src/velocity.cpp b/src/velocity.cpp index a5c6a8673e..701a4f31eb 100644 --- a/src/velocity.cpp +++ b/src/velocity.cpp @@ -26,6 +26,9 @@ #include "variable.h" #include "force.h" #include "modify.h" +#include "fix.h" +#include "fix_rigid.h" +#include "fix_rigid_small.h" #include "compute.h" #include "compute_temp.h" #include "random_park.h" @@ -86,6 +89,7 @@ void Velocity::command(int narg, char **arg) rotation_flag = 0; loop_flag = ALL; scale_flag = 1; + rfix = -1; // read options from end of input line // change defaults as options specify @@ -617,13 +621,41 @@ void Velocity::ramp(int narg, char **arg) /* ---------------------------------------------------------------------- zero linear or angular momentum of a group + if using rigid/small requires init of entire system since + its methods perform forward/reverse comm, + comm::init needs neighbor::init needs pair::init needs kspace::init, etc + also requires setup_pre_neighbor call to setup bodies ------------------------------------------------------------------------- */ void Velocity::zero(int narg, char **arg) { - if (strcmp(arg[0],"linear") == 0) zero_momentum(); - else if (strcmp(arg[0],"angular") == 0) zero_rotation(); - else error->all(FLERR,"Illegal velocity command"); + if (strcmp(arg[0],"linear") == 0) { + if (rfix < 0) zero_momentum(); + else { + if (strcmp(modify->fix[rfix]->style,"rigid") == 0) + ((FixRigid *) modify->fix[rfix])->zero_momentum(igroup); + else if (strcmp(modify->fix[rfix]->style,"rigid/small") == 0) { + lmp->init(); + ((FixRigidSmall *) modify->fix[rfix])->setup_pre_neighbor(); + ((FixRigidSmall *) modify->fix[rfix])->zero_momentum(igroup); + } + else error->all(FLERR,"Velocity rigid used with non-rigid fix-ID"); + } + + } else if (strcmp(arg[0],"angular") == 0) { + if (rfix < 0) zero_rotation(); + else { + if (strcmp(modify->fix[rfix]->style,"rigid") == 0) + ((FixRigid *) modify->fix[rfix])->zero_rotation(igroup); + else if (strcmp(modify->fix[rfix]->style,"rigid/small") == 0) { + lmp->init(); + ((FixRigidSmall *) modify->fix[rfix])->setup_pre_neighbor(); + ((FixRigidSmall *) modify->fix[rfix])->zero_rotation(igroup); + } + else error->all(FLERR,"Velocity rigid used with non-rigid fix-ID"); + } + + } else error->all(FLERR,"Illegal velocity command"); } /* ---------------------------------------------------------------------- @@ -654,10 +686,10 @@ void Velocity::rescale(double t_old, double t_new) void Velocity::zero_momentum() { - // cannot have 0 atoms in group + // cannot have no atoms in group if (group->count(igroup) == 0) - error->all(FLERR,"Cannot zero momentum of 0 atoms"); + error->all(FLERR,"Cannot zero momentum of no atoms"); // compute velocity of center-of-mass of group @@ -687,10 +719,10 @@ void Velocity::zero_rotation() { int i; - // cannot have 0 atoms in group + // cannot have no atoms in group if (group->count(igroup) == 0) - error->all(FLERR,"Cannot zero momentum of 0 atoms"); + error->all(FLERR,"Cannot zero momentum of no atoms"); // compute omega (angular velocity) of group around center-of-mass @@ -717,7 +749,7 @@ void Velocity::zero_rotation() for (i = 0; i < nlocal; i++) if (mask[i] & groupbit) { domain->unmap(x[i],image[i],unwrap); - dx = unwrap[0]- xcm[0]; + dx = unwrap[0] - xcm[0]; dy = unwrap[1] - xcm[1]; dz = unwrap[2] - xcm[2]; v[i][0] -= omega[1]*dz - omega[2]*dy; @@ -779,6 +811,11 @@ void Velocity::options(int narg, char **arg) else if (strcmp(arg[iarg+1],"geom") == 0) loop_flag = GEOM; else error->all(FLERR,"Illegal velocity command"); iarg += 2; + } else if (strcmp(arg[iarg],"rigid") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command"); + rfix = modify->find_fix(arg[iarg+1]); + if (rfix < 0) error->all(FLERR,"Fix ID for velocity does not exist"); + iarg += 2; } else if (strcmp(arg[iarg],"units") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command"); if (strcmp(arg[iarg+1],"box") == 0) scale_flag = 0; diff --git a/src/velocity.h b/src/velocity.h index 076dc1d343..d5e175bbc9 100644 --- a/src/velocity.h +++ b/src/velocity.h @@ -35,7 +35,7 @@ class Velocity : protected Pointers { private: int igroup,groupbit; int style; - int dist_flag,sum_flag,momentum_flag,rotation_flag,loop_flag,scale_flag; + int dist_flag,sum_flag,momentum_flag,rotation_flag,loop_flag,scale_flag,rfix; double xscale,yscale,zscale; class Compute *temperature; From 0e4b1d757fbb6a7a759f5576df6538610f069da9 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 4 Sep 2013 17:03:20 +0000 Subject: [PATCH 07/10] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10714 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/RIGID/fix_rigid.cpp | 168 +++++++++++++++++++++++++++- src/RIGID/fix_rigid.h | 2 + src/RIGID/fix_rigid_small.cpp | 205 +++++++++++++++++++++++++++++++++- src/RIGID/fix_rigid_small.h | 2 + 4 files changed, 368 insertions(+), 9 deletions(-) diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp index 9c58c4dadf..d6ffc0470d 100644 --- a/src/RIGID/fix_rigid.cpp +++ b/src/RIGID/fix_rigid.cpp @@ -784,7 +784,7 @@ void FixRigid::setup(int vflag) // zero langextra in case Langevin thermostat not used // no point to calling post_force() here since langextra - // is only added to fcm/torque in final_integrate() + // is only added to fcm/torque in final_integrate() for (ibody = 0; ibody < nbody; ibody++) for (i = 0; i < 6; i++) langextra[ibody][i] = 0.0; @@ -2338,6 +2338,168 @@ void FixRigid::reset_dt() dtq = 0.5 * update->dt; } +/* ---------------------------------------------------------------------- + zero linear momentum of each rigid body + called by velocity zero linear command with its vgroupbit + only atoms in velocity command group contribute to vcm of body, + and only their velocities are adjusted, odd if partial bodies specified +------------------------------------------------------------------------- */ + +void FixRigid::zero_momentum(int vgroupbit) +{ + int i,ibody; + double massone; + + // vcm = velocity of center-of-mass of each rigid body + + double **v = atom->v; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *mask = atom->mask; + int *type = atom->type; + int nlocal = atom->nlocal; + + for (ibody = 0; ibody < nbody; ibody++) + for (i = 0; i < 6; i++) sum[ibody][i] = 0.0; + + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & vgroupbit)) continue; + if (body[i] < 0) continue; + ibody = body[i]; + if (rmass) massone = rmass[i]; + else massone = mass[type[i]]; + sum[ibody][0] += v[i][0] * massone; + sum[ibody][1] += v[i][1] * massone; + sum[ibody][2] += v[i][2] * massone; + } + + MPI_Allreduce(sum[0],all[0],6*nbody,MPI_DOUBLE,MPI_SUM,world); + + for (ibody = 0; ibody < nbody; ibody++) { + vcm[ibody][0] = all[ibody][0]/masstotal[ibody]; + vcm[ibody][1] = all[ibody][1]/masstotal[ibody]; + vcm[ibody][2] = all[ibody][2]/masstotal[ibody]; + } + + // adjust velocities by vcm to zero linear momentum + + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & vgroupbit)) continue; + if (body[i] < 0) continue; + ibody = body[i]; + v[i][0] -= vcm[ibody][0]; + v[i][1] -= vcm[ibody][1]; + v[i][2] -= vcm[ibody][2]; + } +} + +/* ---------------------------------------------------------------------- + zero angular momentum of each rigid body + called by velocity zero linear command with its vgroupbit + only atoms in velocity command group contribute to angmom/omega of body, + and only their velocities are adjusted, odd if partial bodies specified +------------------------------------------------------------------------- */ + +void FixRigid::zero_rotation(int vgroupbit) +{ + int i,ibody; + double massone,radone; + + // angmom = angular momentum of each rigid body + // do not add in contribution from extended particles since zeroed below + + double **x = atom->x; + double **v = atom->v; + double *rmass = atom->rmass; + double *mass = atom->mass; + tagint *image = atom->image; + int *mask = atom->mask; + int *type = atom->type; + int nlocal = atom->nlocal; + + double dx,dy,dz; + double unwrap[3]; + + for (ibody = 0; ibody < nbody; ibody++) + for (i = 0; i < 6; i++) sum[ibody][i] = 0.0; + + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & vgroupbit)) continue; + if (body[i] < 0) continue; + ibody = body[i]; + + domain->unmap(x[i],image[i],unwrap); + dx = unwrap[0] - xcm[ibody][0]; + dy = unwrap[1] - xcm[ibody][1]; + dz = unwrap[2] - xcm[ibody][2]; + + if (rmass) massone = rmass[i]; + else massone = mass[type[i]]; + + sum[ibody][0] += dy * massone*v[i][2] - dz * massone*v[i][1]; + sum[ibody][1] += dz * massone*v[i][0] - dx * massone*v[i][2]; + sum[ibody][2] += dx * massone*v[i][1] - dy * massone*v[i][0]; + } + + MPI_Allreduce(sum[0],all[0],6*nbody,MPI_DOUBLE,MPI_SUM,world); + + for (ibody = 0; ibody < nbody; ibody++) { + angmom[ibody][0] = all[ibody][0]; + angmom[ibody][1] = all[ibody][1]; + angmom[ibody][2] = all[ibody][2]; + } + + // convert angmom to omega + + for (ibody = 0; ibody < nbody; ibody++) + MathExtra::angmom_to_omega(angmom[ibody],ex_space[ibody],ey_space[ibody], + ez_space[ibody],inertia[ibody],omega[ibody]); + + // adjust velocities to zero omega + // vnew_i = v_i - w x r_i + // must use unwrapped coords to compute r_i correctly + + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & vgroupbit)) continue; + if (body[i] < 0) continue; + ibody = body[i]; + + domain->unmap(x[i],image[i],unwrap); + dx = unwrap[0] - xcm[ibody][0]; + dy = unwrap[1] - xcm[ibody][1]; + dz = unwrap[2] - xcm[ibody][2]; + + v[i][0] -= omega[ibody][1]*dz - omega[ibody][2]*dy; + v[i][1] -= omega[ibody][2]*dx - omega[ibody][0]*dz; + v[i][2] -= omega[ibody][0]*dy - omega[ibody][1]*dx; + } + + // also explicitly zero omega and angmom of extended particles + + if (extended) { + double **omega_one = atom->omega; + double **angmom_one = atom->angmom; + + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & vgroupbit)) continue; + if (body[i] < 0) continue; + + if (eflags[i] & OMEGA) { + if (eflags[i] & SPHERE) { + omega_one[i][0] = 0.0; + omega_one[i][1] = 0.0; + omega_one[i][2] = 0.0; + } else if (eflags[i] & LINE) omega_one[i][2] = 0.0; + } + if (eflags[i] & ANGMOM) { + angmom_one[i][0] = 0.0; + angmom_one[i][1] = 0.0; + angmom_one[i][2] = 0.0; + } + } + } +} + /* ---------------------------------------------------------------------- return temperature of collection of rigid bodies non-active DOF are removed by fflag/tflag and in tfactor @@ -2351,8 +2513,8 @@ double FixRigid::compute_scalar() for (int i = 0; i < nbody; i++) { t += masstotal[i] * (fflag[i][0]*vcm[i][0]*vcm[i][0] + - fflag[i][1]*vcm[i][1]*vcm[i][1] + - fflag[i][2]*vcm[i][2]*vcm[i][2]); + fflag[i][1]*vcm[i][1]*vcm[i][1] + + fflag[i][2]*vcm[i][2]*vcm[i][2]); // wbody = angular velocity in body frame diff --git a/src/RIGID/fix_rigid.h b/src/RIGID/fix_rigid.h index 6b86d677d8..e30c1b9681 100644 --- a/src/RIGID/fix_rigid.h +++ b/src/RIGID/fix_rigid.h @@ -51,6 +51,8 @@ class FixRigid : public Fix { int dof(int); void deform(int); void reset_dt(); + void zero_momentum(int); + void zero_rotation(int); virtual void *extract(const char*,int &); double compute_array(int, int); diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp index f1277fc4e1..02cbc832b7 100644 --- a/src/RIGID/fix_rigid_small.cpp +++ b/src/RIGID/fix_rigid_small.cpp @@ -98,6 +98,11 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) : if (strcmp(arg[3],"molecule") != 0) error->all(FLERR,"Illegal fix rigid/small command"); + if (atom->molecule_flag == 0) + error->all(FLERR,"Fix rigid/small requires atom attribute molecule"); + if (atom->map_style == 0) + error->all(FLERR,"Fix rigid/small requires an atom map, see atom_modify"); + // maxmol = largest molecule # int *mask = atom->mask; @@ -150,11 +155,6 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) : // sets bodytag for owned atoms // body attributes are computed later by setup_bodies() - if (atom->molecule_flag == 0) - error->all(FLERR,"Fix rigid/small requires atom attribute molecule"); - if (atom->map_style == 0) - error->all(FLERR,"Fix rigid/small requires an atom map, see atom_modify"); - create_bodies(); // set nlocal_body and allocate bodies I own @@ -337,7 +337,8 @@ void FixRigidSmall::init() /* ---------------------------------------------------------------------- one-time initialization of rigid body attributes via local comm extended flags, mass, COM, inertia tensor, displacement of each atom - requires communication stencil has been setup by comm->borders() + performed after init() b/c requires communication stencil + has been setup by comm->borders() ------------------------------------------------------------------------- */ void FixRigidSmall::setup_pre_neighbor() @@ -2796,6 +2797,198 @@ void FixRigidSmall::reset_dt() dtq = 0.5 * update->dt; } +/* ---------------------------------------------------------------------- + zero linear momentum of each rigid body + called by velocity zero linear command with its vgroupbit + only atoms in velocity command group contribute to vcm of body, + and only their velocities are adjusted, odd if partial bodies specified +------------------------------------------------------------------------- */ + +void FixRigidSmall::zero_momentum(int vgroupbit) +{ + int i,ibody; + double massone; + + // sum vcm across all rigid bodies + + double **v = atom->v; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *mask = atom->mask; + int *type = atom->type; + int nlocal = atom->nlocal; + + double *vcm,*acm; + + for (ibody = 0; ibody < nlocal_body+nghost_body; ibody++) { + vcm = body[ibody].vcm; + vcm[0] = vcm[1] = vcm[2] = 0.0; + acm = body[ibody].angmom; + acm[0] = acm[1] = acm[2] = 0.0; + } + + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & vgroupbit)) continue; + if (atom2body[i] < 0) continue; + Body *b = &body[atom2body[i]]; + if (rmass) massone = rmass[i]; + else massone = mass[type[i]]; + vcm = b->vcm; + vcm[0] += v[i][0] * massone; + vcm[1] += v[i][1] * massone; + vcm[2] += v[i][2] * massone; + } + + // reverse communicate vcm (and angmom) of all bodies + + commflag = VCM_ANGMOM; + comm->reverse_comm_variable_fix(this); + + // normalize velocity of COM + + for (ibody = 0; ibody < nlocal_body; ibody++) { + vcm = body[ibody].vcm; + vcm[0] /= body[ibody].mass; + vcm[1] /= body[ibody].mass; + vcm[2] /= body[ibody].mass; + } + + // adjust velocities by vcm to zero linear momentum + + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & vgroupbit)) continue; + if (atom2body[i] < 0) continue; + Body *b = &body[atom2body[i]]; + vcm = b->vcm; + v[i][0] -= vcm[0]; + v[i][1] -= vcm[1]; + v[i][2] -= vcm[2]; + } +} + +/* ---------------------------------------------------------------------- + zero angular momentum of each rigid body + called by velocity zero linear command with its vgroupbit + only atoms in velocity command group contribute to angmom/omega of body, + and only their velocities are adjusted, odd if partial bodies specified +------------------------------------------------------------------------- */ + +void FixRigidSmall::zero_rotation(int vgroupbit) +{ + int i,ibody; + double massone; + + // sum angmom across all rigid bodies + // do not add in contribution from extended particles since zeroed below + + double **x = atom->x; + double **v = atom->v; + double *rmass = atom->rmass; + double *mass = atom->mass; + int *type = atom->type; + int *image = atom->image; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + double *xcm,*vcm,*acm; + double dx,dy,dz; + double unwrap[3]; + + for (ibody = 0; ibody < nlocal_body+nghost_body; ibody++) { + vcm = body[ibody].vcm; + vcm[0] = vcm[1] = vcm[2] = 0.0; + acm = body[ibody].angmom; + acm[0] = acm[1] = acm[2] = 0.0; + } + + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & vgroupbit)) continue; + if (atom2body[i] < 0) continue; + Body *b = &body[atom2body[i]]; + + if (rmass) massone = rmass[i]; + else massone = mass[type[i]]; + + domain->unmap(x[i],image[i],unwrap); + xcm = b->xcm; + dx = unwrap[0] - xcm[0]; + dy = unwrap[1] - xcm[1]; + dz = unwrap[2] - xcm[2]; + + acm = b->angmom; + acm[0] += dy * massone*v[i][2] - dz * massone*v[i][1]; + acm[1] += dz * massone*v[i][0] - dx * massone*v[i][2]; + acm[2] += dx * massone*v[i][1] - dy * massone*v[i][0]; + } + + // reverse communicate angmom (and vcm) of all bodies + + commflag = VCM_ANGMOM; + comm->reverse_comm_variable_fix(this); + + // convert angmom to omega and communicate it + + for (ibody = 0; ibody < nlocal_body; ibody++) { + Body *b = &body[ibody]; + MathExtra::angmom_to_omega(b->angmom,b->ex_space,b->ey_space, + b->ez_space,b->inertia,b->omega); + } + + commflag = FINAL; + comm->forward_comm_variable_fix(this); + + // adjust velocities to zero omega + // vnew_i = v_i - w x r_i + // must use unwrapped coords to compute r_i correctly + + double *omega; + + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & vgroupbit)) continue; + if (atom2body[i] < 0) continue; + Body *b = &body[atom2body[i]]; + + if (rmass) massone = rmass[i]; + else massone = mass[type[i]]; + + domain->unmap(x[i],image[i],unwrap); + xcm = b->xcm; + dx = unwrap[0] - xcm[0]; + dy = unwrap[1] - xcm[1]; + dz = unwrap[2] - xcm[2]; + + omega = b->omega; + v[i][0] -= omega[1]*dz - omega[2]*dy; + v[i][1] -= omega[2]*dx - omega[0]*dz; + v[i][2] -= omega[0]*dy - omega[1]*dx; + } + + // also explicitly zero omega and angmom of extended particles + + if (extended) { + double **omega_one = atom->omega; + double **angmom_one = atom->angmom; + + for (i = 0; i < nlocal; i++) { + if (!(mask[i] & vgroupbit)) continue; + if (atom2body[i] < 0) continue; + + if (eflags[i] & OMEGA) { + if (eflags[i] & SPHERE) { + omega_one[i][0] = 0.0; + omega_one[i][1] = 0.0; + omega_one[i][2] = 0.0; + } else if (eflags[i] & LINE) omega_one[i][2] = 0.0; + } + if (eflags[i] & ANGMOM) { + angmom_one[i][0] = 0.0; + angmom_one[i][1] = 0.0; + angmom_one[i][2] = 0.0; + } + } + } +} + /* ---------------------------------------------------------------------- */ void *FixRigidSmall::extract(const char *str, int &dim) diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h index e2761b0356..0249901765 100644 --- a/src/RIGID/fix_rigid_small.h +++ b/src/RIGID/fix_rigid_small.h @@ -60,6 +60,8 @@ class FixRigidSmall : public Fix { int dof(int); void deform(int); void reset_dt(); + void zero_momentum(int); + void zero_rotation(int); void *extract(const char*,int &); double compute_scalar(); double memory_usage(); From 3d33a8d56bb892de8393757b4f9f3a3d9d6e159f Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 4 Sep 2013 17:13:23 +0000 Subject: [PATCH 08/10] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10715 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/velocity.html | 20 +++++++++++++++++++- doc/velocity.txt | 20 +++++++++++++++++++- 2 files changed, 38 insertions(+), 2 deletions(-) diff --git a/doc/velocity.html b/doc/velocity.html index 75acd86462..b35497fc46 100644 --- a/doc/velocity.html +++ b/doc/velocity.html @@ -46,6 +46,8 @@ rot value = no or yes temp value = temperature ID loop value = all or local or geom + rigid value = fix-ID + fix-ID = ID of rigid body fix units value = box or lattice @@ -101,7 +103,23 @@ case).

The zero style adjusts the velocities of the group of atoms so that the aggregate linear or angular momentum is zero. No other changes -are made to the velocities of the atoms. +are made to the velocities of the atoms. If the rigid option is +specified (see below), then the zeroing is performed on individual +rigid bodies, as defined by the fix rigid or fix +rigid/small commands. In other words, zero linear +will set the linear momentum of each rigid body to zero, and zero +angular will set the angular momentum of each rigid body to zero. +This is done by adjusting the velocities of the atoms in each rigid +body. +

+

IMPORTANT NOTE: When using the rigid option with the zero style, +only the velocities of atoms that are in the group specified with the +velocity command will be adjusted, and likewise contribute to the +calculation of the center-of-mass velocity or angular momentum of each +rigid body. This allows you to zero out the momenta of a subset of +the rigid bodies, but you will get incomplete zeroing if you specify a +group that includes only a subset of the atoms in one or more of the +rigid bodies.

All temperatures specified in the velocity command are in temperature units; see the units command. The units of velocities and diff --git a/doc/velocity.txt b/doc/velocity.txt index cecfa75dd0..4e4129e504 100644 --- a/doc/velocity.txt +++ b/doc/velocity.txt @@ -39,6 +39,8 @@ keyword = {dist} or {sum} or {mom} or {rot} or {temp} or {loop} or {units} :l {rot} value = {no} or {yes} {temp} value = temperature ID {loop} value = {all} or {local} or {geom} + {rigid} value = fix-ID + fix-ID = ID of rigid body fix {units} value = {box} or {lattice} :pre :ule @@ -93,7 +95,23 @@ case). The {zero} style adjusts the velocities of the group of atoms so that the aggregate linear or angular momentum is zero. No other changes -are made to the velocities of the atoms. +are made to the velocities of the atoms. If the {rigid} option is +specified (see below), then the zeroing is performed on individual +rigid bodies, as defined by the "fix rigid or fix +rigid/small"_fix_rigid.html commands. In other words, zero linear +will set the linear momentum of each rigid body to zero, and zero +angular will set the angular momentum of each rigid body to zero. +This is done by adjusting the velocities of the atoms in each rigid +body. + +IMPORTANT NOTE: When using the {rigid} option with the {zero} style, +only the velocities of atoms that are in the group specified with the +velocity command will be adjusted, and likewise contribute to the +calculation of the center-of-mass velocity or angular momentum of each +rigid body. This allows you to zero out the momenta of a subset of +the rigid bodies, but you will get incomplete zeroing if you specify a +group that includes only a subset of the atoms in one or more of the +rigid bodies. All temperatures specified in the velocity command are in temperature units; see the "units"_units.html command. The units of velocities and From f908a2e9fb892135385d2be6dc9e1b97c360d785 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 4 Sep 2013 17:13:33 +0000 Subject: [PATCH 09/10] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10716 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/version.h b/src/version.h index f6da9dfaaf..ebd50f488b 100644 --- a/src/version.h +++ b/src/version.h @@ -1 +1 @@ -#define LAMMPS_VERSION "30 Aug 2013" +#define LAMMPS_VERSION "4 Sep 2013" From b3b26852c4e3843aeccd500e80da99e4266a1a18 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 4 Sep 2013 17:13:34 +0000 Subject: [PATCH 10/10] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10717 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Manual.html | 2 +- doc/Manual.txt | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/Manual.html b/doc/Manual.html index fb86b2cc65..4b972421fc 100644 --- a/doc/Manual.html +++ b/doc/Manual.html @@ -22,7 +22,7 @@

LAMMPS Documentation

-

30 Aug 2013 version +

4 Sep 2013 version

Version info:

diff --git a/doc/Manual.txt b/doc/Manual.txt index e69f253421..47ad6f04a6 100644 --- a/doc/Manual.txt +++ b/doc/Manual.txt @@ -18,7 +18,7 @@

LAMMPS Documentation :c,h3 -30 Aug 2013 version :c,h4 +4 Sep 2013 version :c,h4 Version info: :h4