diff --git a/examples/mdi/README b/examples/mdi/README index e13493750e..fd459e6670 100644 --- a/examples/mdi/README +++ b/examples/mdi/README @@ -108,11 +108,11 @@ commands below just use the default values of the optional switches. The switches are also explained at the top of the file; the info is copied here: -# -n 10 -# number of calculations to perform, default = 1 +# -n 3 +# number of calculations to perform, default = 3 # -mode eval/run/min # style of calculations: single snapshot evals, dynamics, minimization -# default = eval +# default = run # -size Nx Ny Nz # cubic lattice, default = 2 2 2 # -rho 0.75 0.1 @@ -152,9 +152,9 @@ Run with MPI: 1 proc each --- -Run with MPI: 2 procs + 3 procs +Run with MPI: 2 procs + 4 procs -% mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 3 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence -in in.sequence +% mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 4 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence -in in.sequence --- diff --git a/examples/mdi/log.7Apr22.mdi.aimd.alone.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.alone.g++.1 new file mode 100644 index 0000000000..5fa3743530 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimd.alone.g++.1 @@ -0,0 +1,90 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +# NVE +fix 1 all nve +# NPT +#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 + +thermo_style custom step temp pe etotal press vol +thermo 1 + +run 5 + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes +Step Temp PotEng TotEng Press Volume + 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 + 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 + 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 + 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 + 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 + 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 +Loop time of 0.00427098 on 1 procs for 5 steps with 500 atoms + +Performance: 505739.085 tau/day, 1170.692 timesteps/s +73.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0038665 | 0.0038665 | 0.0038665 | 0.0 | 90.53 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 3.04 +Output | 0.00014902 | 0.00014902 | 0.00014902 | 0.0 | 3.49 +Modify | 6.5249e-05 | 6.5249e-05 | 6.5249e-05 | 0.0 | 1.53 +Other | | 6.054e-05 | | | 1.42 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1956 ave 1956 max 1956 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19500 ave 19500 max 19500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 19500 +Ave neighs/atom = 39 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.1 new file mode 100644 index 0000000000..d817aed5a3 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.1 @@ -0,0 +1,79 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +# NVE +fix 1 all nve +# NPT +#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 + +fix 2 all mdi/aimd +fix_modify 2 energy yes virial yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +run 5 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes +Step Temp PotEng TotEng Press Volume + 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 + 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 + 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 + 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 + 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 + 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 +Loop time of 0.0029525 on 1 procs for 5 steps with 500 atoms + +Performance: 731582.413 tau/day, 1693.478 timesteps/s +99.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.2632e-05 | 1.2632e-05 | 1.2632e-05 | 0.0 | 0.43 +Output | 0.00010561 | 0.00010561 | 0.00010561 | 0.0 | 3.58 +Modify | 0.0028043 | 0.0028043 | 0.0028043 | 0.0 | 94.98 +Other | | 3e-05 | | | 1.02 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 166 ave 166 max 166 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = -1 +Ave neighs/atom = -0.002 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.3 b/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.3 new file mode 100644 index 0000000000..eaf806cfc9 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.3 @@ -0,0 +1,79 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 3 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +# NVE +fix 1 all nve +# NPT +#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 + +fix 2 all mdi/aimd +fix_modify 2 energy yes virial yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +run 5 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes +Step Temp PotEng TotEng Press Volume + 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 + 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 + 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 + 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 + 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 + 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 +Loop time of 0.00315597 on 3 procs for 5 steps with 500 atoms + +Performance: 684416.574 tau/day, 1584.298 timesteps/s +99.5% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.769e-05 | 3.7059e-05 | 4.7808e-05 | 0.0 | 1.17 +Output | 0.00011556 | 0.00015516 | 0.00021954 | 0.0 | 4.92 +Modify | 0.002819 | 0.0028366 | 0.0028599 | 0.0 | 89.88 +Other | | 0.0001272 | | | 4.03 + +Nlocal: 166.667 ave 200 max 150 min +Histogram: 2 0 0 0 0 0 0 0 0 1 +Nghost: 55.3333 ave 92 max 32 min +Histogram: 1 1 0 0 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = -3 +Ave neighs/atom = -0.006 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.1 new file mode 100644 index 0000000000..dea662c157 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.1 @@ -0,0 +1,80 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +# NVE +fix 1 all nve +# NPT +#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 + +fix 2 all mdi/aimd plugin +fix_modify 2 energy yes virial yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +mdi plugin lammps mdi "-role ENGINE -name lammps -method LINK" infile in.aimd.engine extra "-log log.aimd.engine.plugin" command "run 5" +run 5 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes +Step Temp PotEng TotEng Press Volume + 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 + 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 + 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 + 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 + 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 + 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 +Loop time of 0.00396559 on 1 procs for 5 steps with 500 atoms + +Performance: 544685.246 tau/day, 1260.845 timesteps/s +98.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.5936e-05 | 1.5936e-05 | 1.5936e-05 | 0.0 | 0.40 +Output | 0.00011527 | 0.00011527 | 0.00011527 | 0.0 | 2.91 +Modify | 0.0038025 | 0.0038025 | 0.0038025 | 0.0 | 95.89 +Other | | 3.184e-05 | | | 0.80 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 166 ave 166 max 166 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = -1 +Ave neighs/atom = -0.002 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.3 b/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.3 new file mode 100644 index 0000000000..ff9e2dd8f5 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.3 @@ -0,0 +1,80 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 3 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +# NVE +fix 1 all nve +# NPT +#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 + +fix 2 all mdi/aimd plugin +fix_modify 2 energy yes virial yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +mdi plugin lammps mdi "-role ENGINE -name lammps -method LINK" infile in.aimd.engine extra "-log log.aimd.engine.plugin" command "run 5" +run 5 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes +Step Temp PotEng TotEng Press Volume + 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 + 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 + 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 + 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 + 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 + 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 +Loop time of 0.00287217 on 3 procs for 5 steps with 500 atoms + +Performance: 752045.581 tau/day, 1740.846 timesteps/s +99.1% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.6368e-05 | 3.9139e-05 | 5.1029e-05 | 0.0 | 1.36 +Output | 9.6932e-05 | 0.00012081 | 0.00016442 | 0.0 | 4.21 +Modify | 0.0026109 | 0.0026258 | 0.0026494 | 0.0 | 91.42 +Other | | 8.637e-05 | | | 3.01 + +Nlocal: 166.667 ave 200 max 150 min +Histogram: 2 0 0 0 0 0 0 0 0 1 +Nghost: 55.3333 ave 92 max 32 min +Histogram: 1 1 0 0 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = -3 +Ave neighs/atom = -0.006 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.1 new file mode 100644 index 0000000000..1ff358e269 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.1 @@ -0,0 +1,79 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +# NVE +fix 1 all nve +# NPT +#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 + +fix 2 all mdi/aimd +fix_modify 2 energy yes virial yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +run 5 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes +Step Temp PotEng TotEng Press Volume + 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 + 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 + 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 + 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 + 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 + 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 +Loop time of 1.20486 on 1 procs for 5 steps with 500 atoms + +Performance: 1792.736 tau/day, 4.150 timesteps/s +0.1% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.4487e-05 | 2.4487e-05 | 2.4487e-05 | 0.0 | 0.00 +Output | 0.00026499 | 0.00026499 | 0.00026499 | 0.0 | 0.02 +Modify | 1.2045 | 1.2045 | 1.2045 | 0.0 | 99.97 +Other | | 6.184e-05 | | | 0.01 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 166 ave 166 max 166 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = -1 +Ave neighs/atom = -0.002 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:08 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.3 b/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.3 new file mode 100644 index 0000000000..6abf6b3928 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.3 @@ -0,0 +1,79 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 3 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +# NVE +fix 1 all nve +# NPT +#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 + +fix 2 all mdi/aimd +fix_modify 2 energy yes virial yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +run 5 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes +Step Temp PotEng TotEng Press Volume + 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 + 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 + 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 + 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 + 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 + 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 +Loop time of 1.19983 on 3 procs for 5 steps with 500 atoms + +Performance: 1800.259 tau/day, 4.167 timesteps/s +66.7% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 4.604e-06 | 4.8462e-05 | 7.527e-05 | 0.0 | 0.00 +Output | 0.00015266 | 0.00020593 | 0.00031177 | 0.0 | 0.02 +Modify | 1.1993 | 1.1994 | 1.1994 | 0.0 | 99.96 +Other | | 0.0002123 | | | 0.02 + +Nlocal: 166.667 ave 200 max 150 min +Histogram: 2 0 0 0 0 0 0 0 0 1 +Nghost: 55.3333 ave 92 max 32 min +Histogram: 1 1 0 0 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = -3 +Ave neighs/atom = -0.006 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:08 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.1 new file mode 100644 index 0000000000..615dae0578 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.1 @@ -0,0 +1,55 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - MDI engine script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -6.7699814 0 -6.7699814 -6.2120481 + 2 0 -6.7596844 0 -6.7596844 -6.1418368 + 3 0 -6.7420029 0 -6.7420029 -6.0231905 + 4 0 -6.7161132 0 -6.7161132 -5.8534999 + 5 0 -6.6808361 0 -6.6808361 -5.6291449 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.4 b/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.4 new file mode 100644 index 0000000000..88d5c66892 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.4 @@ -0,0 +1,55 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - MDI engine script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -6.7699814 0 -6.7699814 -6.2120481 + 2 0 -6.7596844 0 -6.7596844 -6.1418368 + 3 0 -6.7420029 0 -6.7420029 -6.0231905 + 4 0 -6.7161132 0 -6.7161132 -5.8534999 + 5 0 -6.6808361 0 -6.6808361 -5.6291449 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.1 new file mode 100644 index 0000000000..615dae0578 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.1 @@ -0,0 +1,55 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - MDI engine script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -6.7699814 0 -6.7699814 -6.2120481 + 2 0 -6.7596844 0 -6.7596844 -6.1418368 + 3 0 -6.7420029 0 -6.7420029 -6.0231905 + 4 0 -6.7161132 0 -6.7161132 -5.8534999 + 5 0 -6.6808361 0 -6.6808361 -5.6291449 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.3 b/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.3 new file mode 100644 index 0000000000..fb8034972f --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.3 @@ -0,0 +1,55 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - MDI engine script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 3 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -6.7699814 0 -6.7699814 -6.2120481 + 2 0 -6.7596844 0 -6.7596844 -6.1418368 + 3 0 -6.7420029 0 -6.7420029 -6.0231905 + 4 0 -6.7161132 0 -6.7161132 -5.8534999 + 5 0 -6.6808361 0 -6.6808361 -5.6291449 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.1 new file mode 100644 index 0000000000..72becb2bba --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.1 @@ -0,0 +1,55 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - MDI engine script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -6.7699814 0 -6.7699814 -6.2120481 + 2 0 -6.7596844 0 -6.7596844 -6.1418368 + 3 0 -6.7420029 0 -6.7420029 -6.0231905 + 4 0 -6.7161132 0 -6.7161132 -5.8534999 + 5 0 -6.6808361 0 -6.6808361 -5.6291449 +Total wall time: 0:00:01 diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.4 b/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.4 new file mode 100644 index 0000000000..3154bd0b27 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.4 @@ -0,0 +1,55 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - MDI engine script + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -6.7699814 0 -6.7699814 -6.2120481 + 2 0 -6.7596844 0 -6.7596844 -6.1418368 + 3 0 -6.7420029 0 -6.7420029 -6.0231905 + 4 0 -6.7161132 0 -6.7161132 -5.8534999 + 5 0 -6.6808361 0 -6.6808361 -5.6291449 +Total wall time: 0:00:01 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.1 new file mode 100644 index 0000000000..741e8a1dfe --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.1 @@ -0,0 +1,5 @@ +Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177 +Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774 +Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781 +Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791 +Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.2 b/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.2 new file mode 100644 index 0000000000..741e8a1dfe --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.2 @@ -0,0 +1,5 @@ +Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177 +Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774 +Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781 +Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791 +Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.1 new file mode 100644 index 0000000000..2205a0f051 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.1 @@ -0,0 +1,6 @@ +Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769 +Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177 +Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774 +Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781 +Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791 +Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.2 b/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.2 new file mode 100644 index 0000000000..2205a0f051 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.2 @@ -0,0 +1,6 @@ +Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769 +Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177 +Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774 +Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781 +Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791 +Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.1 new file mode 100644 index 0000000000..55825ab30a --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.1 @@ -0,0 +1,44 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +mdi engine +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 0 0 2.15568 1.2132167 + 1 1.4377309 0 0 2.1522832 1.211305 + 2 1.430825 0 0 2.141945 1.2054866 + 3 1.4189655 0 0 2.1241913 1.1954949 + 4 1.4016029 0 0 2.0981995 1.1808667 + 5 1.3779738 0 0 2.0628267 1.1609589 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.2 b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.2 new file mode 100644 index 0000000000..4c636b8486 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.2 @@ -0,0 +1,44 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +mdi engine +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 0 0 2.15568 1.2132167 + 1 1.4377309 0 0 2.1522832 1.211305 + 2 1.430825 0 0 2.141945 1.2054866 + 3 1.4189655 0 0 2.1241913 1.1954949 + 4 1.4016029 0 0 2.0981995 1.1808667 + 5 1.3779738 0 0 2.0628267 1.1609589 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.1 new file mode 100644 index 0000000000..7eb94ac4c6 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.1 @@ -0,0 +1,44 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +mdi engine +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 0 0 2.15568 1.2132167 + 1 1.4377309 0 0 2.1522832 1.211305 + 2 1.430825 0 0 2.141945 1.2054866 + 3 1.4189655 0 0 2.1241913 1.1954949 + 4 1.4016029 0 0 2.0981995 1.1808667 + 5 1.3779738 0 0 2.0628267 1.1609589 +Total wall time: 0:00:11 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.2 b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.2 new file mode 100644 index 0000000000..6d253ee790 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.2 @@ -0,0 +1,44 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +mdi engine +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 0 0 2.15568 1.2132167 + 1 1.4377309 0 0 2.1522832 1.211305 + 2 1.430825 0 0 2.141945 1.2054866 + 3 1.4189655 0 0 2.1241913 1.1954949 + 4 1.4016029 0 0 2.0981995 1.1808667 + 5 1.3779738 0 0 2.0628267 1.1609589 +Total wall time: 0:00:11 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.1 new file mode 100644 index 0000000000..e75a12c948 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.1 @@ -0,0 +1,55 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -6.7699814 0 -6.7699814 -6.2120481 + 2 0 -6.7596844 0 -6.7596844 -6.1418368 + 3 0 -6.7420029 0 -6.7420029 -6.0231905 + 4 0 -6.7161132 0 -6.7161132 -5.8534999 + 5 0 -6.6808361 0 -6.6808361 -5.6291449 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.3 b/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.3 new file mode 100644 index 0000000000..5d6702100c --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.3 @@ -0,0 +1,55 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 3 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -6.7699814 0 -6.7699814 -6.2120481 + 2 0 -6.7596844 0 -6.7596844 -6.1418368 + 3 0 -6.7420029 0 -6.7420029 -6.0231905 + 4 0 -6.7161132 0 -6.7161132 -5.8534999 + 5 0 -6.6808361 0 -6.6808361 -5.6291449 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.1 new file mode 100644 index 0000000000..8750392def --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.1 @@ -0,0 +1,55 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -6.7699814 0 -6.7699814 -6.2120481 + 2 0 -6.7596844 0 -6.7596844 -6.1418368 + 3 0 -6.7420029 0 -6.7420029 -6.0231905 + 4 0 -6.7161132 0 -6.7161132 -5.8534999 + 5 0 -6.6808361 0 -6.6808361 -5.6291449 +Total wall time: 0:00:01 diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.3 b/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.3 new file mode 100644 index 0000000000..cd5d443e65 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.3 @@ -0,0 +1,55 @@ +LAMMPS (17 Feb 2022) +# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py + +variable x index 5 +variable y index 5 +variable z index 5 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 $x 0 $y 0 $z +region box block 0 5 0 $y 0 $z +region box block 0 5 0 5 0 $z +region box block 0 5 0 5 0 5 +create_box 1 box +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 3 MPI processor grid +create_atoms 1 box +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.001 seconds +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +mdi engine +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -6.7733681 0 -6.7733681 -6.2353173 + 1 0 -6.7699814 0 -6.7699814 -6.2120481 + 2 0 -6.7596844 0 -6.7596844 -6.1418368 + 3 0 -6.7420029 0 -6.7420029 -6.0231905 + 4 0 -6.7161132 0 -6.7161132 -5.8534999 + 5 0 -6.6808361 0 -6.6808361 -5.6291449 +Total wall time: 0:00:01 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.1 new file mode 100644 index 0000000000..86d23d382b --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.1 @@ -0,0 +1,3 @@ +Calc 1: eng -4.5209 pressure 0.98188 aveForce 4.4409e-16 -1.1102e-16 6.6613e-16 +Calc 2: eng -4.5432 pressure -0.53137 aveForce 7.0083e-16 1.1796e-16 5.4384e-16 +Calc 3: eng -4.501 pressure 2.0049 aveForce 0 2.0817e-16 -4.3021e-16 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.2 b/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.2 new file mode 100644 index 0000000000..17e040d0d7 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.2 @@ -0,0 +1,3 @@ +Calc 1: eng -4.5209 pressure 0.98188 aveForce -2.2204e-16 0 2.2204e-16 +Calc 2: eng -4.5432 pressure -0.53137 aveForce -2.498e-16 -1.8735e-16 -3.4001e-16 +Calc 3: eng -4.501 pressure 2.0049 aveForce -7.9103e-16 3.4694e-16 4.0246e-16 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.1 new file mode 100644 index 0000000000..86d23d382b --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.1 @@ -0,0 +1,3 @@ +Calc 1: eng -4.5209 pressure 0.98188 aveForce 4.4409e-16 -1.1102e-16 6.6613e-16 +Calc 2: eng -4.5432 pressure -0.53137 aveForce 7.0083e-16 1.1796e-16 5.4384e-16 +Calc 3: eng -4.501 pressure 2.0049 aveForce 0 2.0817e-16 -4.3021e-16 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.3 b/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.3 new file mode 100644 index 0000000000..e634b156b8 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.3 @@ -0,0 +1,3 @@ +Calc 1: eng -4.5209 pressure 0.98188 aveForce -1.1102e-16 8.3267e-16 1.9429e-16 +Calc 2: eng -4.5432 pressure -0.53137 aveForce 9.0206e-17 4.996e-16 1.5959e-16 +Calc 3: eng -4.501 pressure 2.0049 aveForce -1.4849e-15 -8.1879e-16 -1.7347e-16 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.1 new file mode 100644 index 0000000000..86d23d382b --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.1 @@ -0,0 +1,3 @@ +Calc 1: eng -4.5209 pressure 0.98188 aveForce 4.4409e-16 -1.1102e-16 6.6613e-16 +Calc 2: eng -4.5432 pressure -0.53137 aveForce 7.0083e-16 1.1796e-16 5.4384e-16 +Calc 3: eng -4.501 pressure 2.0049 aveForce 0 2.0817e-16 -4.3021e-16 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.2 b/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.2 new file mode 100644 index 0000000000..17e040d0d7 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.2 @@ -0,0 +1,3 @@ +Calc 1: eng -4.5209 pressure 0.98188 aveForce -2.2204e-16 0 2.2204e-16 +Calc 2: eng -4.5432 pressure -0.53137 aveForce -2.498e-16 -1.8735e-16 -3.4001e-16 +Calc 3: eng -4.501 pressure 2.0049 aveForce -7.9103e-16 3.4694e-16 4.0246e-16 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.1 new file mode 100644 index 0000000000..929cdce5cf --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.1 @@ -0,0 +1,89 @@ +LAMMPS (17 Feb 2022) +# MDI engine script to process a series of evaulate, run, minimize commands + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962) + 1 by 1 by 1 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +thermo 10 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -3.9713146 0 -2.4947521 3.1253597 + 10 1.2380002 -4.3210346 0 -2.4930499 2.0015258 + 20 1.173596 -4.2234559 0 -2.4905682 2.3587731 + 30 1.2989994 -4.4124445 0 -2.4943907 1.903698 + 40 1.4510255 -4.6467459 0 -2.504216 1.2196259 + 50 1.4631454 -4.6641774 0 -2.5037518 1.2838406 + 60 1.2694188 -4.3794267 0 -2.5050505 2.4497113 + 70 1.3363814 -4.4759884 0 -2.5027378 2.2441463 + 80 1.402534 -4.5752515 0 -2.5043224 1.9011715 + 90 1.3870321 -4.5512479 0 -2.5032084 2.0040237 + 100 1.3635651 -4.5209384 0 -2.5075493 1.9773816 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -4.1934138 0 -2.7168513 0.72358299 + 10 1.0170498 -4.2225288 0 -2.7207912 0.7556766 + 20 0.92567967 -4.0920979 0 -2.725274 1.2463143 + 30 1.0851758 -4.3346599 0 -2.73233 0.53176652 + 40 1.2163699 -4.5351986 0 -2.7391524 -0.077915153 + 50 1.2305739 -4.5558134 0 -2.7387942 -0.10711153 + 60 1.1172288 -4.3979372 0 -2.7482791 0.52752067 + 70 1.2228415 -4.5540741 0 -2.7484722 0.11937533 + 80 1.1776333 -4.4870195 0 -2.7481704 0.33904864 + 90 1.219283 -4.5483185 0 -2.747971 0.17898549 + 100 1.2138939 -4.5432229 0 -2.7508327 0.3076354 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -3.8524214 0 -2.3758589 4.6814052 + 10 1.3356745 -4.3481612 0 -2.3759544 3.061856 + 20 1.1791601 -4.117932 0 -2.3768284 3.8565 + 30 1.3435556 -4.3613609 0 -2.3775171 3.0728735 + 40 1.5628445 -4.6886004 0 -2.3809628 2.0989245 + 50 1.4735556 -4.5569123 0 -2.3811152 2.6364099 + 60 1.609387 -4.7581056 0 -2.3817452 1.8988642 + 70 1.5014902 -4.5938759 0 -2.3768318 2.458161 + 80 1.3763383 -4.4089865 0 -2.3767369 3.0379808 + 90 1.498202 -4.5909613 0 -2.3787724 2.5543714 + 100 1.43934 -4.5009545 0 -2.375679 3.0923444 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.4 b/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.4 new file mode 100644 index 0000000000..ada69c6ca7 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.4 @@ -0,0 +1,89 @@ +LAMMPS (17 Feb 2022) +# MDI engine script to process a series of evaulate, run, minimize commands + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962) + 1 by 2 by 2 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +thermo 10 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -3.9713146 0 -2.4947521 3.1253597 + 10 1.2380002 -4.3210346 0 -2.4930499 2.0015258 + 20 1.173596 -4.2234559 0 -2.4905682 2.3587731 + 30 1.2989994 -4.4124445 0 -2.4943907 1.903698 + 40 1.4510255 -4.6467459 0 -2.504216 1.2196259 + 50 1.4631454 -4.6641774 0 -2.5037518 1.2838406 + 60 1.2694188 -4.3794267 0 -2.5050505 2.4497113 + 70 1.3363814 -4.4759884 0 -2.5027378 2.2441463 + 80 1.402534 -4.5752515 0 -2.5043224 1.9011715 + 90 1.3870321 -4.5512479 0 -2.5032084 2.0040237 + 100 1.3635651 -4.5209384 0 -2.5075493 1.9773816 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -4.1934138 0 -2.7168513 0.72358299 + 10 1.0170498 -4.2225288 0 -2.7207912 0.7556766 + 20 0.92567967 -4.0920979 0 -2.725274 1.2463143 + 30 1.0851758 -4.3346599 0 -2.73233 0.53176652 + 40 1.2163699 -4.5351986 0 -2.7391524 -0.077915153 + 50 1.2305739 -4.5558134 0 -2.7387942 -0.10711153 + 60 1.1172288 -4.3979372 0 -2.7482791 0.52752067 + 70 1.2228415 -4.5540741 0 -2.7484722 0.11937533 + 80 1.1776333 -4.4870195 0 -2.7481704 0.33904864 + 90 1.219283 -4.5483185 0 -2.747971 0.17898549 + 100 1.2138939 -4.5432229 0 -2.7508327 0.3076354 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -3.8524214 0 -2.3758589 4.6814052 + 10 1.3356745 -4.3481612 0 -2.3759544 3.061856 + 20 1.1791601 -4.117932 0 -2.3768284 3.8565 + 30 1.3435556 -4.3613609 0 -2.3775171 3.0728735 + 40 1.5628445 -4.6886004 0 -2.3809628 2.0989245 + 50 1.4735556 -4.5569123 0 -2.3811152 2.6364099 + 60 1.609387 -4.7581056 0 -2.3817452 1.8988642 + 70 1.5014902 -4.5938759 0 -2.3768318 2.458161 + 80 1.3763383 -4.4089865 0 -2.3767369 3.0379808 + 90 1.498202 -4.5909613 0 -2.3787724 2.5543714 + 100 1.43934 -4.5009545 0 -2.375679 3.0923444 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.1 new file mode 100644 index 0000000000..929cdce5cf --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.1 @@ -0,0 +1,89 @@ +LAMMPS (17 Feb 2022) +# MDI engine script to process a series of evaulate, run, minimize commands + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962) + 1 by 1 by 1 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +thermo 10 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -3.9713146 0 -2.4947521 3.1253597 + 10 1.2380002 -4.3210346 0 -2.4930499 2.0015258 + 20 1.173596 -4.2234559 0 -2.4905682 2.3587731 + 30 1.2989994 -4.4124445 0 -2.4943907 1.903698 + 40 1.4510255 -4.6467459 0 -2.504216 1.2196259 + 50 1.4631454 -4.6641774 0 -2.5037518 1.2838406 + 60 1.2694188 -4.3794267 0 -2.5050505 2.4497113 + 70 1.3363814 -4.4759884 0 -2.5027378 2.2441463 + 80 1.402534 -4.5752515 0 -2.5043224 1.9011715 + 90 1.3870321 -4.5512479 0 -2.5032084 2.0040237 + 100 1.3635651 -4.5209384 0 -2.5075493 1.9773816 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -4.1934138 0 -2.7168513 0.72358299 + 10 1.0170498 -4.2225288 0 -2.7207912 0.7556766 + 20 0.92567967 -4.0920979 0 -2.725274 1.2463143 + 30 1.0851758 -4.3346599 0 -2.73233 0.53176652 + 40 1.2163699 -4.5351986 0 -2.7391524 -0.077915153 + 50 1.2305739 -4.5558134 0 -2.7387942 -0.10711153 + 60 1.1172288 -4.3979372 0 -2.7482791 0.52752067 + 70 1.2228415 -4.5540741 0 -2.7484722 0.11937533 + 80 1.1776333 -4.4870195 0 -2.7481704 0.33904864 + 90 1.219283 -4.5483185 0 -2.747971 0.17898549 + 100 1.2138939 -4.5432229 0 -2.7508327 0.3076354 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -3.8524214 0 -2.3758589 4.6814052 + 10 1.3356745 -4.3481612 0 -2.3759544 3.061856 + 20 1.1791601 -4.117932 0 -2.3768284 3.8565 + 30 1.3435556 -4.3613609 0 -2.3775171 3.0728735 + 40 1.5628445 -4.6886004 0 -2.3809628 2.0989245 + 50 1.4735556 -4.5569123 0 -2.3811152 2.6364099 + 60 1.609387 -4.7581056 0 -2.3817452 1.8988642 + 70 1.5014902 -4.5938759 0 -2.3768318 2.458161 + 80 1.3763383 -4.4089865 0 -2.3767369 3.0379808 + 90 1.498202 -4.5909613 0 -2.3787724 2.5543714 + 100 1.43934 -4.5009545 0 -2.375679 3.0923444 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.3 b/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.3 new file mode 100644 index 0000000000..df8d258715 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.3 @@ -0,0 +1,89 @@ +LAMMPS (17 Feb 2022) +# MDI engine script to process a series of evaulate, run, minimize commands + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962) + 1 by 1 by 3 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +thermo 10 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 3 MPI processor grid + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -3.9713146 0 -2.4947521 3.1253597 + 10 1.2380002 -4.3210346 0 -2.4930499 2.0015258 + 20 1.173596 -4.2234559 0 -2.4905682 2.3587731 + 30 1.2989994 -4.4124445 0 -2.4943907 1.903698 + 40 1.4510255 -4.6467459 0 -2.504216 1.2196259 + 50 1.4631454 -4.6641774 0 -2.5037518 1.2838406 + 60 1.2694188 -4.3794267 0 -2.5050505 2.4497113 + 70 1.3363814 -4.4759884 0 -2.5027378 2.2441463 + 80 1.402534 -4.5752515 0 -2.5043224 1.9011715 + 90 1.3870321 -4.5512479 0 -2.5032084 2.0040237 + 100 1.3635651 -4.5209384 0 -2.5075493 1.9773816 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 1 by 3 MPI processor grid + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -4.1934138 0 -2.7168513 0.72358299 + 10 1.0170498 -4.2225288 0 -2.7207912 0.7556766 + 20 0.92567967 -4.0920979 0 -2.725274 1.2463143 + 30 1.0851758 -4.3346599 0 -2.73233 0.53176652 + 40 1.2163699 -4.5351986 0 -2.7391524 -0.077915153 + 50 1.2305739 -4.5558134 0 -2.7387942 -0.10711153 + 60 1.1172288 -4.3979372 0 -2.7482791 0.52752067 + 70 1.2228415 -4.5540741 0 -2.7484722 0.11937533 + 80 1.1776333 -4.4870195 0 -2.7481704 0.33904864 + 90 1.219283 -4.5483185 0 -2.747971 0.17898549 + 100 1.2138939 -4.5432229 0 -2.7508327 0.3076354 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 3 by 1 by 1 MPI processor grid + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -3.8524214 0 -2.3758589 4.6814052 + 10 1.3356745 -4.3481612 0 -2.3759544 3.061856 + 20 1.1791601 -4.117932 0 -2.3768284 3.8565 + 30 1.3435556 -4.3613609 0 -2.3775171 3.0728735 + 40 1.5628445 -4.6886004 0 -2.3809628 2.0989245 + 50 1.4735556 -4.5569123 0 -2.3811152 2.6364099 + 60 1.609387 -4.7581056 0 -2.3817452 1.8988642 + 70 1.5014902 -4.5938759 0 -2.3768318 2.458161 + 80 1.3763383 -4.4089865 0 -2.3767369 3.0379808 + 90 1.498202 -4.5909613 0 -2.3787724 2.5543714 + 100 1.43934 -4.5009545 0 -2.375679 3.0923444 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.1 new file mode 100644 index 0000000000..929cdce5cf --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.1 @@ -0,0 +1,89 @@ +LAMMPS (17 Feb 2022) +# MDI engine script to process a series of evaulate, run, minimize commands + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962) + 1 by 1 by 1 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +thermo 10 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -3.9713146 0 -2.4947521 3.1253597 + 10 1.2380002 -4.3210346 0 -2.4930499 2.0015258 + 20 1.173596 -4.2234559 0 -2.4905682 2.3587731 + 30 1.2989994 -4.4124445 0 -2.4943907 1.903698 + 40 1.4510255 -4.6467459 0 -2.504216 1.2196259 + 50 1.4631454 -4.6641774 0 -2.5037518 1.2838406 + 60 1.2694188 -4.3794267 0 -2.5050505 2.4497113 + 70 1.3363814 -4.4759884 0 -2.5027378 2.2441463 + 80 1.402534 -4.5752515 0 -2.5043224 1.9011715 + 90 1.3870321 -4.5512479 0 -2.5032084 2.0040237 + 100 1.3635651 -4.5209384 0 -2.5075493 1.9773816 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -4.1934138 0 -2.7168513 0.72358299 + 10 1.0170498 -4.2225288 0 -2.7207912 0.7556766 + 20 0.92567967 -4.0920979 0 -2.725274 1.2463143 + 30 1.0851758 -4.3346599 0 -2.73233 0.53176652 + 40 1.2163699 -4.5351986 0 -2.7391524 -0.077915153 + 50 1.2305739 -4.5558134 0 -2.7387942 -0.10711153 + 60 1.1172288 -4.3979372 0 -2.7482791 0.52752067 + 70 1.2228415 -4.5540741 0 -2.7484722 0.11937533 + 80 1.1776333 -4.4870195 0 -2.7481704 0.33904864 + 90 1.219283 -4.5483185 0 -2.747971 0.17898549 + 100 1.2138939 -4.5432229 0 -2.7508327 0.3076354 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -3.8524214 0 -2.3758589 4.6814052 + 10 1.3356745 -4.3481612 0 -2.3759544 3.061856 + 20 1.1791601 -4.117932 0 -2.3768284 3.8565 + 30 1.3435556 -4.3613609 0 -2.3775171 3.0728735 + 40 1.5628445 -4.6886004 0 -2.3809628 2.0989245 + 50 1.4735556 -4.5569123 0 -2.3811152 2.6364099 + 60 1.609387 -4.7581056 0 -2.3817452 1.8988642 + 70 1.5014902 -4.5938759 0 -2.3768318 2.458161 + 80 1.3763383 -4.4089865 0 -2.3767369 3.0379808 + 90 1.498202 -4.5909613 0 -2.3787724 2.5543714 + 100 1.43934 -4.5009545 0 -2.375679 3.0923444 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.4 b/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.4 new file mode 100644 index 0000000000..ada69c6ca7 --- /dev/null +++ b/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.4 @@ -0,0 +1,89 @@ +LAMMPS (17 Feb 2022) +# MDI engine script to process a series of evaulate, run, minimize commands + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962) + 1 by 2 by 2 MPI processor grid +mass 1 1.0 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +thermo 10 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -3.9713146 0 -2.4947521 3.1253597 + 10 1.2380002 -4.3210346 0 -2.4930499 2.0015258 + 20 1.173596 -4.2234559 0 -2.4905682 2.3587731 + 30 1.2989994 -4.4124445 0 -2.4943907 1.903698 + 40 1.4510255 -4.6467459 0 -2.504216 1.2196259 + 50 1.4631454 -4.6641774 0 -2.5037518 1.2838406 + 60 1.2694188 -4.3794267 0 -2.5050505 2.4497113 + 70 1.3363814 -4.4759884 0 -2.5027378 2.2441463 + 80 1.402534 -4.5752515 0 -2.5043224 1.9011715 + 90 1.3870321 -4.5512479 0 -2.5032084 2.0040237 + 100 1.3635651 -4.5209384 0 -2.5075493 1.9773816 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -4.1934138 0 -2.7168513 0.72358299 + 10 1.0170498 -4.2225288 0 -2.7207912 0.7556766 + 20 0.92567967 -4.0920979 0 -2.725274 1.2463143 + 30 1.0851758 -4.3346599 0 -2.73233 0.53176652 + 40 1.2163699 -4.5351986 0 -2.7391524 -0.077915153 + 50 1.2305739 -4.5558134 0 -2.7387942 -0.10711153 + 60 1.1172288 -4.3979372 0 -2.7482791 0.52752067 + 70 1.2228415 -4.5540741 0 -2.7484722 0.11937533 + 80 1.1776333 -4.4870195 0 -2.7481704 0.33904864 + 90 1.219283 -4.5483185 0 -2.747971 0.17898549 + 100 1.2138939 -4.5432229 0 -2.7508327 0.3076354 +delete_atoms group all +Deleted 64 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid + generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -3.8524214 0 -2.3758589 4.6814052 + 10 1.3356745 -4.3481612 0 -2.3759544 3.061856 + 20 1.1791601 -4.117932 0 -2.3768284 3.8565 + 30 1.3435556 -4.3613609 0 -2.3775171 3.0728735 + 40 1.5628445 -4.6886004 0 -2.3809628 2.0989245 + 50 1.4735556 -4.5569123 0 -2.3811152 2.6364099 + 60 1.609387 -4.7581056 0 -2.3817452 1.8988642 + 70 1.5014902 -4.5938759 0 -2.3768318 2.458161 + 80 1.3763383 -4.4089865 0 -2.3767369 3.0379808 + 90 1.498202 -4.5909613 0 -2.3787724 2.5543714 + 100 1.43934 -4.5009545 0 -2.375679 3.0923444 +Total wall time: 0:00:00 diff --git a/examples/mdi/sequence_driver.py b/examples/mdi/sequence_driver.py index e53186250c..ad1633ba2c 100644 --- a/examples/mdi/sequence_driver.py +++ b/examples/mdi/sequence_driver.py @@ -16,11 +16,11 @@ # -plugin_args arglist # args to add when launching plugin library, only when using plugin mode # enclose arglist in quotes if multiple words -# -n 10 -# number of calculations to perform, default = 1 +# -n 3 +# number of calculations to perform, default = 3 # -mode eval/run/min # style of calculations: single snapshot evals, dynamics, minimization -# default = eval +# default = run # -size Nx Ny Nz # cubic lattice, default = 4 4 4 # -rho 0.75 0.1 @@ -208,8 +208,8 @@ mdiarg = "" plugin = "" plugin_args = "" -ncalc = 1 -mode = "eval" +ncalc = 3 +mode = "run" nx = ny = nz = 4 rho = 0.75 rhodelta = 0.1