From db3363649a9765a8dd6043132221a3bb0553cc7b Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 17 Jun 2022 11:00:59 -0600 Subject: [PATCH] dated example files --- examples/mdi/README | 55 +- examples/mdi/Run.sh | 8 +- examples/mdi/dump.17Jun22.series.alone.1 | 1527 +++++++++++++ examples/mdi/dump.17Jun22.series.driver.mpi.1 | 1527 +++++++++++++ examples/mdi/dump.17Jun22.series.driver.mpi.4 | 1527 +++++++++++++ .../mdi/dump.17Jun22.series.driver.plugin.1 | 1527 +++++++++++++ .../mdi/dump.17Jun22.series.driver.plugin.3 | 1527 +++++++++++++ examples/mdi/dump.17Jun22.series.driver.tcp.1 | 1527 +++++++++++++ examples/mdi/dump.17Jun22.series.driver.tcp.4 | 1527 +++++++++++++ examples/mdi/dump.17Jun22.snapshot.alone.1 | 2036 +++++++++++++++++ .../mdi/dump.17Jun22.snapshot.driver.mpi.1 | 2036 +++++++++++++++++ .../mdi/dump.17Jun22.snapshot.driver.mpi.4 | 2036 +++++++++++++++++ .../mdi/dump.17Jun22.snapshot.driver.plugin.1 | 2036 +++++++++++++++++ .../mdi/dump.17Jun22.snapshot.driver.plugin.3 | 2036 +++++++++++++++++ .../mdi/dump.17Jun22.snapshot.driver.tcp.1 | 2036 +++++++++++++++++ .../mdi/dump.17Jun22.snapshot.driver.tcp.4 | 2036 +++++++++++++++++ examples/mdi/log.17Jun22.aimd.alone.1 | 95 + examples/mdi/log.17Jun22.aimd.driver.mpi.1 | 83 + examples/mdi/log.17Jun22.aimd.driver.mpi.3 | 83 + examples/mdi/log.17Jun22.aimd.driver.plugin.1 | 84 + examples/mdi/log.17Jun22.aimd.driver.plugin.3 | 84 + examples/mdi/log.17Jun22.aimd.driver.tcp.1 | 83 + examples/mdi/log.17Jun22.aimd.driver.tcp.3 | 83 + examples/mdi/log.17Jun22.aimd.engine.mpi.1 | 55 + examples/mdi/log.17Jun22.aimd.engine.mpi.4 | 55 + examples/mdi/log.17Jun22.aimd.engine.plugin.1 | 55 + examples/mdi/log.17Jun22.aimd.engine.plugin.3 | 55 + examples/mdi/log.17Jun22.aimd.engine.tcp.1 | 55 + examples/mdi/log.17Jun22.aimd.engine.tcp.4 | 55 + examples/mdi/log.17Jun22.aimdpy.driver.mpi.1 | 77 + examples/mdi/log.17Jun22.aimdpy.driver.mpi.2 | 77 + examples/mdi/log.17Jun22.aimdpy.driver.tcp.1 | 11 + examples/mdi/log.17Jun22.aimdpy.driver.tcp.2 | 11 + examples/mdi/log.17Jun22.aimdpy.mm.mpi.1 | 49 + examples/mdi/log.17Jun22.aimdpy.mm.mpi.2 | 49 + examples/mdi/log.17Jun22.aimdpy.mm.tcp.1 | 49 + examples/mdi/log.17Jun22.aimdpy.mm.tcp.2 | 49 + examples/mdi/log.17Jun22.aimdpy.qm.mpi.1 | 60 + examples/mdi/log.17Jun22.aimdpy.qm.mpi.3 | 60 + examples/mdi/log.17Jun22.aimdpy.qm.tcp.1 | 60 + examples/mdi/log.17Jun22.aimdpy.qm.tcp.3 | 60 + .../mdi/log.17Jun22.sequence.engine.mpi.1 | 90 + .../mdi/log.17Jun22.sequence.engine.mpi.4 | 90 + .../mdi/log.17Jun22.sequence.engine.plugin.1 | 90 + .../mdi/log.17Jun22.sequence.engine.plugin.3 | 90 + .../mdi/log.17Jun22.sequence.engine.tcp.1 | 90 + .../mdi/log.17Jun22.sequence.engine.tcp.4 | 90 + examples/mdi/log.17Jun22.series.alone.1 | 248 ++ examples/mdi/log.17Jun22.series.driver.mpi.1 | 213 ++ examples/mdi/log.17Jun22.series.driver.mpi.3 | 213 ++ .../mdi/log.17Jun22.series.driver.plugin.1 | 212 ++ .../mdi/log.17Jun22.series.driver.plugin.3 | 212 ++ examples/mdi/log.17Jun22.series.driver.tcp.1 | 213 ++ examples/mdi/log.17Jun22.series.driver.tcp.3 | 213 ++ examples/mdi/log.17Jun22.series.engine.mpi.1 | 58 + examples/mdi/log.17Jun22.series.engine.mpi.4 | 58 + .../mdi/log.17Jun22.series.engine.plugin.1 | 42 + .../mdi/log.17Jun22.series.engine.plugin.3 | 42 + examples/mdi/log.17Jun22.series.engine.tcp.1 | 58 + examples/mdi/log.17Jun22.series.engine.tcp.4 | 58 + examples/mdi/log.17Jun22.snapshot.alone.1 | 82 + .../mdi/log.17Jun22.snapshot.driver.mpi.1 | 105 + .../mdi/log.17Jun22.snapshot.driver.mpi.3 | 105 + .../mdi/log.17Jun22.snapshot.driver.plugin.1 | 118 + .../mdi/log.17Jun22.snapshot.driver.plugin.3 | 118 + .../mdi/log.17Jun22.snapshot.driver.tcp.1 | 105 + .../mdi/log.17Jun22.snapshot.driver.tcp.3 | 105 + .../mdi/log.17Jun22.snapshot.engine.mpi.1 | 45 + .../mdi/log.17Jun22.snapshot.engine.mpi.3 | 45 + .../mdi/log.17Jun22.snapshot.engine.plugin.1 | 45 + .../mdi/log.17Jun22.snapshot.engine.plugin.3 | 45 + .../mdi/log.17Jun22.snapshot.engine.tcp.1 | 45 + .../mdi/log.17Jun22.snapshot.engine.tcp.4 | 45 + 73 files changed, 29906 insertions(+), 23 deletions(-) create mode 100644 examples/mdi/dump.17Jun22.series.alone.1 create mode 100644 examples/mdi/dump.17Jun22.series.driver.mpi.1 create mode 100644 examples/mdi/dump.17Jun22.series.driver.mpi.4 create mode 100644 examples/mdi/dump.17Jun22.series.driver.plugin.1 create mode 100644 examples/mdi/dump.17Jun22.series.driver.plugin.3 create mode 100644 examples/mdi/dump.17Jun22.series.driver.tcp.1 create mode 100644 examples/mdi/dump.17Jun22.series.driver.tcp.4 create mode 100644 examples/mdi/dump.17Jun22.snapshot.alone.1 create mode 100644 examples/mdi/dump.17Jun22.snapshot.driver.mpi.1 create mode 100644 examples/mdi/dump.17Jun22.snapshot.driver.mpi.4 create mode 100644 examples/mdi/dump.17Jun22.snapshot.driver.plugin.1 create mode 100644 examples/mdi/dump.17Jun22.snapshot.driver.plugin.3 create mode 100644 examples/mdi/dump.17Jun22.snapshot.driver.tcp.1 create mode 100644 examples/mdi/dump.17Jun22.snapshot.driver.tcp.4 create mode 100644 examples/mdi/log.17Jun22.aimd.alone.1 create mode 100644 examples/mdi/log.17Jun22.aimd.driver.mpi.1 create mode 100644 examples/mdi/log.17Jun22.aimd.driver.mpi.3 create mode 100644 examples/mdi/log.17Jun22.aimd.driver.plugin.1 create mode 100644 examples/mdi/log.17Jun22.aimd.driver.plugin.3 create mode 100644 examples/mdi/log.17Jun22.aimd.driver.tcp.1 create mode 100644 examples/mdi/log.17Jun22.aimd.driver.tcp.3 create mode 100644 examples/mdi/log.17Jun22.aimd.engine.mpi.1 create mode 100644 examples/mdi/log.17Jun22.aimd.engine.mpi.4 create mode 100644 examples/mdi/log.17Jun22.aimd.engine.plugin.1 create mode 100644 examples/mdi/log.17Jun22.aimd.engine.plugin.3 create mode 100644 examples/mdi/log.17Jun22.aimd.engine.tcp.1 create mode 100644 examples/mdi/log.17Jun22.aimd.engine.tcp.4 create mode 100644 examples/mdi/log.17Jun22.aimdpy.driver.mpi.1 create mode 100644 examples/mdi/log.17Jun22.aimdpy.driver.mpi.2 create mode 100644 examples/mdi/log.17Jun22.aimdpy.driver.tcp.1 create mode 100644 examples/mdi/log.17Jun22.aimdpy.driver.tcp.2 create mode 100644 examples/mdi/log.17Jun22.aimdpy.mm.mpi.1 create mode 100644 examples/mdi/log.17Jun22.aimdpy.mm.mpi.2 create mode 100644 examples/mdi/log.17Jun22.aimdpy.mm.tcp.1 create mode 100644 examples/mdi/log.17Jun22.aimdpy.mm.tcp.2 create mode 100644 examples/mdi/log.17Jun22.aimdpy.qm.mpi.1 create mode 100644 examples/mdi/log.17Jun22.aimdpy.qm.mpi.3 create mode 100644 examples/mdi/log.17Jun22.aimdpy.qm.tcp.1 create mode 100644 examples/mdi/log.17Jun22.aimdpy.qm.tcp.3 create mode 100644 examples/mdi/log.17Jun22.sequence.engine.mpi.1 create mode 100644 examples/mdi/log.17Jun22.sequence.engine.mpi.4 create mode 100644 examples/mdi/log.17Jun22.sequence.engine.plugin.1 create mode 100644 examples/mdi/log.17Jun22.sequence.engine.plugin.3 create mode 100644 examples/mdi/log.17Jun22.sequence.engine.tcp.1 create mode 100644 examples/mdi/log.17Jun22.sequence.engine.tcp.4 create mode 100644 examples/mdi/log.17Jun22.series.alone.1 create mode 100644 examples/mdi/log.17Jun22.series.driver.mpi.1 create mode 100644 examples/mdi/log.17Jun22.series.driver.mpi.3 create mode 100644 examples/mdi/log.17Jun22.series.driver.plugin.1 create mode 100644 examples/mdi/log.17Jun22.series.driver.plugin.3 create mode 100644 examples/mdi/log.17Jun22.series.driver.tcp.1 create mode 100644 examples/mdi/log.17Jun22.series.driver.tcp.3 create mode 100644 examples/mdi/log.17Jun22.series.engine.mpi.1 create mode 100644 examples/mdi/log.17Jun22.series.engine.mpi.4 create mode 100644 examples/mdi/log.17Jun22.series.engine.plugin.1 create mode 100644 examples/mdi/log.17Jun22.series.engine.plugin.3 create mode 100644 examples/mdi/log.17Jun22.series.engine.tcp.1 create mode 100644 examples/mdi/log.17Jun22.series.engine.tcp.4 create mode 100644 examples/mdi/log.17Jun22.snapshot.alone.1 create mode 100644 examples/mdi/log.17Jun22.snapshot.driver.mpi.1 create mode 100644 examples/mdi/log.17Jun22.snapshot.driver.mpi.3 create mode 100644 examples/mdi/log.17Jun22.snapshot.driver.plugin.1 create mode 100644 examples/mdi/log.17Jun22.snapshot.driver.plugin.3 create mode 100644 examples/mdi/log.17Jun22.snapshot.driver.tcp.1 create mode 100644 examples/mdi/log.17Jun22.snapshot.driver.tcp.3 create mode 100644 examples/mdi/log.17Jun22.snapshot.engine.mpi.1 create mode 100644 examples/mdi/log.17Jun22.snapshot.engine.mpi.3 create mode 100644 examples/mdi/log.17Jun22.snapshot.engine.plugin.1 create mode 100644 examples/mdi/log.17Jun22.snapshot.engine.plugin.3 create mode 100644 examples/mdi/log.17Jun22.snapshot.engine.tcp.1 create mode 100644 examples/mdi/log.17Jun22.snapshot.engine.tcp.4 diff --git a/examples/mdi/README b/examples/mdi/README index 9ab3a3baf6..4976e33f00 100644 --- a/examples/mdi/README +++ b/examples/mdi/README @@ -19,7 +19,8 @@ LAMMPS supports operating in all these MDI modes. It can be an engine operating either as a stand-alone code or as a plugin. It can also be a driver and couple to an engine that is either a stand-alone code or a plugin. Examples for all these use cases are in this directory. -The example commands below illustrate how to run all the variants. +The Run.sh file shows how run in all the modes. Type "sh Run.sh" +to try them all out. To use LAMMPS as a plugin engine, you must build it as a shared library. Something like this with make, which also builds the normal @@ -33,10 +34,7 @@ To use the serial_driver.py example you will need Python 3 with Numpy and mpi4py available in your Python. Make sure LAMMPS and Python are using same the same version of MPI. -5 use-case examples are explained below. - -See the Run.sh file for commands to run each of the examples -in all the different modes. Type "sh Run.sh" to run them all. +5 example use-cases are explained below. In the first 3 examples, results running with MDI should be identical to running without MDI (alone log files). Example #4 has no non-MDI @@ -47,43 +45,52 @@ run. Example #5 results should match the non-MDI run of example #1. * Example #1 = run ab initio MD (AIMD) -See the log aimd files. - Two instances of LAMMPS operate as a driver and engine. As an engine, LAMMPS is a surrogate for a quantum code. -Note that the 2 input scripts in.aimd.alone and in.aimd.driver -have an option for running in NVE vs NPT mode. Comment in/out -the appropriate line to change modes. Nothing needs to be -changed in the in.aimd.engine or in.aimd.engine.plugin scripts. +You can compare the thermo output in log.aimd.alone.1 to the thermo output in +any of the log.aimd.driver* files. It should be identical. + +Note that the "alone" and "driver" input scripts have options for +running in NVE vs NPT Comment in/out the appropriate line to make +change. Nothing needs to be changed in the "engine" scripts. ------------------------------------------------- ------------------------------------------------- * Example #2 = run LAMMPS, compute QM forces on snapshots from a long run -See the log snapshot and dump snapshot files. - Two instances of LAMMPS operate as a driver and engine. As an engine, LAMMPS is a surrogate for a quantum code +You can compare the thermo output in log.snapshot.alone.1 to the +thermo output in any of the log.snapshot.driver* files. It should be +identical. + +You can compare the dumped forces in dump.snapshot.alone.1 to the +forces in any of the dump.snapshot.* files. They should be identical, +although at step 0 the forces are "zero" and may be epsilon different. + ------------------------------------------------- ------------------------------------------------- * Example #3 = run LAMMPS, compute QM forces on series of independent systems -files See the log series and dump series files. - Two instances of LAMMPS operate as a driver and engine. As an engine, LAMMPS is a surrogate for a quantum code +You can compare the thermo output in log.series.alone.1 to the thermo +output in any of the log.series.driver* files. It should be +identical. + +You can compare the dumped forces in dump.series.alone.1 to the forces +in any of the dump.series.* files. They should be identical, + ------------------------------------------------- ------------------------------------------------- * Example #4 = Python driver runs a sequence of unrelated LAMMPS calculations -See the log sequence files. - Each calculation can be a single-point evaluation, MD run, or minimization @@ -114,13 +121,14 @@ copied here: # -seed 12345 # random number seed > 0, default = 12345 +You can compare the thermo output in any of the log.sequence.engine.* +files. It should be identical. + ------------------------------------------------- ------------------------------------------------- * Example #5 = run AIMD with Python driver code and 2 LAMMPS instances as engines -See the log aimdpy files. - First LAMMPS instance performs the MD timestepping. Second LAMMPS instance is surrogate QM to compute forces. @@ -132,3 +140,12 @@ switch is also explained the top of the file; the info is copied here: # -nsteps 10 # number of timesteps in dynamics runs, default = 10 + +This calculation is the same as Example #1 with a LAMMPS driver and a +LAMMPS engine. Now there is a Python driver and two LAMMPS engines. + +You can compare the thermo output in log.aimd.alone.1 output to the +thermo output is any of the log.sequence.engine.* files. It should be +identical for the Total Energy printed out by the Python driver script. + +E.g. Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166 diff --git a/examples/mdi/Run.sh b/examples/mdi/Run.sh index 934b25d4e1..3817841103 100644 --- a/examples/mdi/Run.sh +++ b/examples/mdi/Run.sh @@ -81,7 +81,7 @@ mv dump.snapshot.driver dump.snapshot.driver.tcp.1 mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp.3 -in in.snapshot.driver & mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp.4 -in in.snapshot.engine -mv dump.snapshot.driver dump.snapshot.driver.tcp.3 +mv dump.snapshot.driver dump.snapshot.driver.tcp.4 # --- @@ -95,7 +95,7 @@ mv dump.snapshot.driver dump.snapshot.driver.mpi.1 # Run with MPI: 3 procs + 4 procs mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi.3 -in in.snapshot.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi.3 -in in.snapshot.engine -mv dump.snapshot.driver dump.snapshot.driver.mpi.3 +mv dump.snapshot.driver dump.snapshot.driver.mpi.4 # --- @@ -141,7 +141,7 @@ mv dump.series.driver dump.series.driver.tcp.1 mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp.3 -in in.series.driver & mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp.4 -in in.series.engine -mv dump.series.driver dump.series.driver.tcp.3 +mv dump.series.driver dump.series.driver.tcp.4 # --- @@ -155,7 +155,7 @@ mv dump.series.driver dump.series.driver.mpi.1 # Run with MPI: 3 procs + 4 procs mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi.3 -in in.series.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi.4 -in in.series.engine -mv dump.series.driver dump.series.driver.mpi.3 +mv dump.series.driver dump.series.driver.mpi.4 # --- diff --git a/examples/mdi/dump.17Jun22.series.alone.1 b/examples/mdi/dump.17Jun22.series.alone.1 new file mode 100644 index 0000000000..0184de5802 --- /dev/null +++ b/examples/mdi/dump.17Jun22.series.alone.1 @@ -0,0 +1,1527 @@ +ITEM: TIMESTEP +0 +ITEM: NUMBER OF ATOMS +500 +ITEM: BOX BOUNDS pp pp pp +0.0000000000000000e+00 8.9390353509656766e+00 +0.0000000000000000e+00 8.9390353509656766e+00 +0.0000000000000000e+00 8.9390353509656766e+00 +ITEM: ATOMS id type x y z fx fy fz +1 1 0.0109462 8.91109 8.87705 -0.258023 0.625273 0.429284 +2 1 0.983178 0.93542 8.91066 -2.88593 0.281032 -1.95154 +3 1 0.886776 0.00353842 0.964105 -0.27179 0.383251 0.443719 +4 1 0.0722273 0.817966 0.815708 -0.663834 1.25489 -0.35451 +5 1 1.82919 8.8603 8.91164 0.346262 0.966337 0.327185 +6 1 2.71374 0.850558 0.0977971 -1.53533 0.952301 -0.539148 +7 1 2.75443 8.9152 0.943835 0.200679 -0.0265554 -0.862232 +8 1 1.72161 0.971413 0.796705 7.79754 -6.0811 1.58835 +9 1 3.47837 0.0294075 0.0515782 2.76325 -2.21894 -0.80311 +10 1 4.43186 0.961325 8.89919 -0.387918 -0.444884 0.950878 +11 1 4.37764 0.00631327 0.801109 0.844344 -0.87322 -0.116598 +12 1 3.59567 0.80748 0.974874 -0.705778 1.85625 -1.80855 +13 1 5.35026 8.89566 0.0208816 -0.442875 -0.272596 -0.473028 +14 1 6.3022 0.978028 0.0782288 -3.05518 -2.94099 -0.889505 +15 1 6.27707 0.0297536 0.962734 -0.0515917 0.772188 -1.05602 +16 1 5.30223 0.918655 0.899444 1.33545 0.759601 -1.29769 +17 1 7.0769 0.0948096 0.0649153 0.098645 -1.06535 0.292165 +18 1 8.09537 0.913626 0.0774105 -0.154847 0.414543 -0.451754 +19 1 8.08165 0.0818588 0.895196 -0.689773 -1.28143 0.929968 +20 1 7.14638 0.885276 0.891299 0.487793 0.733541 0.918445 +21 1 8.89456 1.84483 0.0434425 0.886905 -0.621358 -0.495646 +22 1 0.935681 2.64324 0.0406455 -1.34335 0.213362 -1.25695 +23 1 0.966071 1.69976 0.948945 -7.88058 11.3257 -7.25569 +24 1 0.0121607 2.66637 0.881115 -0.232812 0.533689 1.18415 +25 1 1.85044 1.81859 0.00192994 -1.7495 0.19048 0.1992 +26 1 2.68148 2.7251 0.0685109 -1.25528 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4.25859 -4.73277 0.116077 +381 1 0.149236 6.9327 4.88187 0.301354 -7.8021 16.5737 +382 1 1.06612 7.54377 5.19235 6.17987 -18.0682 -12.1896 +383 1 0.908663 6.67909 5.83913 1.89859 7.5565 8.00921 +384 1 8.3967 7.73373 5.73713 17.5958 -22.201 25.7152 +385 1 2.09262 6.53099 4.7967 1.84262 19.7267 -15.5304 +386 1 2.6809 7.4184 4.97144 1.84587 -3.02643 6.66108 +387 1 2.76451 6.5131 6.02372 26.4927 9.3308 7.09081 +388 1 1.89235 7.21971 6.07993 -5.61302 23.442 -46.1583 +389 1 3.56452 6.91614 5.29782 1.29026 -2.451 2.37678 +390 1 4.22056 7.80764 5.23329 -2.48711 -3.82055 1.83806 +391 1 4.29263 6.77471 6.12925 7.35038 5.5119 -5.7056 +392 1 2.85273 7.60961 6.07343 16.4578 1.27697 -7.39815 +393 1 4.81773 6.56695 4.97715 -1.40117 8.33727 3.10183 +394 1 5.78811 7.39325 5.43254 7.66799 3.74746 -17.7564 +395 1 5.91597 6.55237 6.07292 -10.3134 0.875812 3.19143 +396 1 5.1536 7.54901 6.2302 -8.62748 1.72241 13.4381 +397 1 6.84976 6.76387 5.09828 -3.19969 2.83039 -4.79256 +398 1 7.54117 7.72913 5.1763 -12.4453 -25.3207 -11.2598 +399 1 7.70324 6.72981 5.83369 -19.5261 3.79708 -10.3274 +400 1 6.77336 7.41197 5.93794 -9.93531 -0.946567 -12.2979 +401 1 8.22949 8.35705 6.76928 1.64244 -1.45449 1.77988 +402 1 0.72004 0.832942 6.72959 22.4465 -5.361 -6.29847 +403 1 0.883022 0.0931191 7.57241 -5.23405 -15.4407 -5.32038 +404 1 0.0468789 0.82113 7.48906 -16.6351 2.71194 14.972 +405 1 2.03902 8.21121 6.63645 7.11775 -8.1199 -7.72414 +406 1 2.8098 1.35985 6.35749 11.4457 2.58538 -2.95276 +407 1 2.39096 8.06897 7.6788 1.19633 7.68608 5.18448 +408 1 1.75996 0.580686 7.28683 6.89284 15.6237 4.36189 +409 1 3.24708 7.93738 6.98795 5.84043 19.9452 -24.3758 +410 1 4.23919 0.919929 6.46503 -1.07654 -9.91612 -5.08402 +411 1 3.90772 0.424381 7.41946 37.0812 -23.6824 -3.45202 +412 1 2.91871 0.505987 7.33506 -26.0302 7.74114 -11.0468 +413 1 4.92803 0.11282 7.09764 -8.28234 1.33652 -4.84063 +414 1 5.89475 1.0043 6.70526 7.29393 0.830325 27.9656 +415 1 5.8956 8.35718 7.44426 -3.02776 0.024361 13.8614 +416 1 4.71342 1.28665 7.29701 10.263 5.35948 11.5905 +417 1 6.8248 0.0574117 7.01961 11.7828 1.29904 -9.90689 +418 1 7.52034 1.04303 6.65362 -4.17639 -6.17679 3.43381 +419 1 7.73603 8.17986 7.79994 1.7859 4.36245 -17.9939 +420 1 7.13318 0.752429 7.78463 13.3591 3.5282 -5.71599 +421 1 8.39243 1.66394 6.67161 -0.134672 7.39125 4.10576 +422 1 0.854509 2.49412 6.65204 0.887161 -2.38052 0.586225 +423 1 1.18138 1.63924 7.31791 -41.6971 -18.352 25.0151 +424 1 0.0943458 2.334 7.66786 0.324396 10.57 -15.5201 +425 1 1.87867 1.74452 6.645 -1.95754 3.46436 -44.2754 +426 1 2.63684 2.47303 6.52845 -8.45632 -20.7999 4.28943 +427 1 2.51699 1.47554 7.37579 1.92109 3.65888 22.6814 +428 1 1.82876 2.39767 7.50566 14.4123 21.9409 0.136363 +429 1 3.78398 2.21463 6.57246 -2.68631 2.13236 -0.792617 +430 1 4.46308 3.07592 6.43555 -3.89191 7.33892 -9.13636 +431 1 3.59875 1.35397 7.20413 -9.98874 22.9069 2.08665 +432 1 3.19396 2.3577 7.56493 -2.6719 3.09783 -0.16421 +433 1 5.06299 2.1644 6.37533 -2.58633 -2.00836 2.79809 +434 1 5.67119 3.15784 6.34996 -0.566548 -6.83481 -5.10746 +435 1 5.66575 1.97666 7.57441 -14.7077 -20.3342 4.08546 +436 1 4.67442 2.64884 7.36908 -6.67424 -36.8328 0.644107 +437 1 6.68154 1.59605 7.24042 -18.9747 -1.14386 -19.0037 +438 1 7.52504 2.47849 6.70825 -1.30537 -8.16455 -5.2397 +439 1 7.60687 1.7083 7.61907 22.0172 -9.53549 -2.5479 +440 1 6.29708 2.66318 7.23348 12.1765 11.0009 -15.9537 +441 1 0.116615 3.32613 6.70965 -8.35482 -2.36763 -31.1169 +442 1 0.754871 4.30259 6.64315 -6.49201 3.33528 -9.76479 +443 1 0.673999 3.30917 7.54182 21.55 -11.008 11.6004 +444 1 8.2904 4.07274 7.4316 9.5379 25.3171 7.28976 +445 1 1.3832 3.4915 6.68441 -1.24784 -22.5622 2.29536 +446 1 2.09272 4.19927 6.89939 7.14914 10.3433 -0.646722 +447 1 2.38812 3.48925 7.75082 -1.53849 -4.15299 -0.56146 +448 1 0.98545 4.31304 7.66307 5.8465 7.34467 12.6645 +449 1 3.01955 3.30623 6.95327 13.2113 8.86686 7.49164 +450 1 4.09943 3.91395 7.09298 -2.48303 5.76893 1.33505 +451 1 4.01094 3.20608 7.89765 -2.70921 2.34384 1.12391 +452 1 3.37728 4.06259 7.97546 3.1883 6.31048 -16.9835 +453 1 4.95274 4.06193 6.44472 -50.262 -12.0969 -14.4258 +454 1 5.82886 4.19415 6.78586 51.8922 14.3443 21.8961 +455 1 5.38346 3.34165 7.34475 16.015 22.8896 8.36611 +456 1 5.08561 4.4601 7.63447 17.0994 -9.93497 -11.4722 +457 1 6.63523 3.51978 6.68288 11.156 -6.22589 -13.2585 +458 1 7.56324 4.26511 6.59456 -1.25309 2.63878 0.745103 +459 1 7.65852 3.28844 7.34661 -10.7372 -4.25374 3.64969 +460 1 6.81691 4.07739 7.53042 5.20496 31.087 -1.8792 +461 1 0.0305913 5.07954 6.63961 -13.4152 -0.334577 -15.0347 +462 1 0.755373 5.9128 6.63716 6.29428 -4.8245 9.83099 +463 1 0.228688 5.17338 7.63443 6.77209 -15.3569 2.77515 +464 1 0.0239769 6.1789 7.50959 5.71025 13.0173 8.45368 +465 1 1.62736 5.16876 6.26262 -1.95267 15.3222 16.2267 +466 1 2.58882 5.57631 6.81228 -21.3734 15.7914 -12.1527 +467 1 2.44828 4.86387 7.63128 0.635145 -14.9061 -0.714387 +468 1 1.59901 5.57209 7.51534 -11.1496 -3.28487 -5.03165 +469 1 3.34619 4.96263 7.08932 17.4571 -30.3367 -0.525226 +470 1 4.2543 5.71212 7.1129 9.72931 3.13017 -7.54215 +471 1 4.20945 4.90695 7.86069 -23.7666 -21.5851 -7.20856 +472 1 3.30097 5.87496 7.52978 -1.62077 18.6793 20.7743 +473 1 5.31869 5.1825 6.70313 -6.70115 -5.30598 20.424 +474 1 6.1285 5.9705 7.04356 -55.8752 -30.7828 -22.045 +475 1 6.19989 5.01385 7.64593 -24.2843 -27.8512 -0.0723503 +476 1 5.23737 5.71302 7.75618 7.88564 -2.82129 -5.95862 +477 1 6.57282 5.00818 6.64579 3.73801 7.56977 2.57742 +478 1 7.65968 6.07456 6.846 -10.6673 -6.72159 -16.2973 +479 1 7.41458 5.08419 7.34751 2.79575 -2.58892 1.26995 +480 1 6.72257 5.83109 7.80136 50.7146 16.6992 29.5346 +481 1 0.0723308 6.76891 6.47705 11.6111 8.10298 22.8191 +482 1 1.02933 7.74537 6.50218 -6.26193 -3.88943 1.15511 +483 1 0.947055 6.70337 7.58592 -5.51835 -14.0139 4.24362 +484 1 0.0848928 7.36532 7.45176 -1.87156 3.22591 1.0451 +485 1 1.56902 6.60766 6.76327 -14.013 -31.9293 15.0177 +486 1 2.40361 7.17234 6.95829 30.5527 12.991 8.35655 +487 1 2.29885 6.36291 7.58786 1.80834 5.53646 4.44151 +488 1 1.553 7.54602 7.43994 -8.27629 2.11355 -7.51923 +489 1 3.47111 6.73135 6.78593 -6.0772 1.66346 11.0677 +490 1 4.24975 7.49747 6.97664 2.8759 -9.15152 10.7243 +491 1 4.10179 6.68273 7.72108 -3.71491 1.8557 -11.1514 +492 1 3.18945 7.41445 7.81539 11.7129 -34.8369 22.2868 +493 1 5.09069 6.56162 6.92242 0.709322 1.72009 4.70344 +494 1 6.15914 7.53992 6.80488 -4.25562 -6.4834 8.29409 +495 1 6.17817 6.79535 7.72789 -19.4606 -0.130997 -26.8387 +496 1 5.10104 7.47088 7.65047 -2.76834 -2.47532 -11.4779 +497 1 6.74018 6.65599 6.74814 32.1985 25.9827 -14.7809 +498 1 7.41102 7.54832 6.72723 12.7336 -14.2037 26.5422 +499 1 7.28837 6.72521 7.66327 11.2322 2.95469 4.78999 +500 1 6.81386 7.67069 7.84231 -16.9841 5.08288 -4.95949 diff --git a/examples/mdi/log.17Jun22.aimd.alone.1 b/examples/mdi/log.17Jun22.aimd.alone.1 new file mode 100644 index 0000000000..c7b0f2c492 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.alone.1 @@ -0,0 +1,95 @@ +LAMMPS (2 Jun 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 10 +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 + 6 1.3471497 -6.6344152 -4.6177322 -4.2103477 592.27671 + 7 1.3081237 -6.5752633 -4.6170021 -3.8956402 592.27671 + 8 1.2599751 -6.502724 -4.6165412 -3.5228721 592.27671 + 9 1.2021373 -6.4153971 -4.6157975 -3.0910274 592.27671 + 10 1.1347688 -6.3153532 -4.6166043 -2.6072847 592.27671 +Loop time of 0.00919691 on 1 procs for 10 steps with 500 atoms + +Performance: 469723.136 tau/day, 1087.322 timesteps/s +98.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0066536 | 0.0066536 | 0.0066536 | 0.0 | 72.35 +Neigh | 0.0017906 | 0.0017906 | 0.0017906 | 0.0 | 19.47 +Comm | 0.0002554 | 0.0002554 | 0.0002554 | 0.0 | 2.78 +Output | 0.00029976 | 0.00029976 | 0.00029976 | 0.0 | 3.26 +Modify | 9.8718e-05 | 9.8718e-05 | 9.8718e-05 | 0.0 | 1.07 +Other | | 9.887e-05 | | | 1.08 + +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: 19396 ave 19396 max 19396 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 19396 +Ave neighs/atom = 38.792 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimd.driver.mpi.1 b/examples/mdi/log.17Jun22.aimd.driver.mpi.1 new file mode 100644 index 0000000000..e06ca0ada1 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.driver.mpi.1 @@ -0,0 +1,83 @@ +LAMMPS (2 Jun 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/qm virial yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +run 10 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +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 + 6 1.3471497 -6.6344152 -4.6177322 -4.2103477 592.27671 + 7 1.3081237 -6.5752633 -4.6170021 -3.8956402 592.27671 + 8 1.2599751 -6.502724 -4.6165412 -3.5228721 592.27671 + 9 1.2021373 -6.4153971 -4.6157975 -3.0910274 592.27671 + 10 1.1347688 -6.3153532 -4.6166043 -2.6072847 592.27671 +Loop time of 0.0078442 on 1 procs for 10 steps with 500 atoms + +Performance: 550725.026 tau/day, 1274.826 timesteps/s +99.4% 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 | 1.592e-06 | 1.592e-06 | 1.592e-06 | 0.0 | 0.02 +Comm | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.34 +Output | 0.00021168 | 0.00021168 | 0.00021168 | 0.0 | 2.70 +Modify | 0.0075488 | 0.0075488 | 0.0075488 | 0.0 | 96.23 +Other | | 5.544e-05 | | | 0.71 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 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 = 0 +Ave neighs/atom = 0 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimd.driver.mpi.3 b/examples/mdi/log.17Jun22.aimd.driver.mpi.3 new file mode 100644 index 0000000000..e2f228ca6c --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.driver.mpi.3 @@ -0,0 +1,83 @@ +LAMMPS (2 Jun 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/qm virial yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +run 10 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +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 + 6 1.3471497 -6.6344152 -4.6177322 -4.2103477 592.27671 + 7 1.3081237 -6.5752633 -4.6170021 -3.8956402 592.27671 + 8 1.2599751 -6.502724 -4.6165412 -3.5228721 592.27671 + 9 1.2021373 -6.4153971 -4.6157975 -3.0910274 592.27671 + 10 1.1347688 -6.3153532 -4.6166043 -2.6072847 592.27671 +Loop time of 0.00523112 on 3 procs for 10 steps with 500 atoms + +Performance: 825827.658 tau/day, 1911.638 timesteps/s +98.8% 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 | 5.95e-07 | 1.7073e-06 | 3.907e-06 | 0.0 | 0.03 +Comm | 3.8259e-05 | 6.2707e-05 | 7.5974e-05 | 0.0 | 1.20 +Output | 0.00017543 | 0.00021238 | 0.00028075 | 0.0 | 4.06 +Modify | 0.004815 | 0.0048289 | 0.0048521 | 0.0 | 92.31 +Other | | 0.0001254 | | | 2.40 + +Nlocal: 166.667 ave 176 max 150 min +Histogram: 1 0 0 0 0 0 0 0 0 2 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimd.driver.plugin.1 b/examples/mdi/log.17Jun22.aimd.driver.plugin.1 new file mode 100644 index 0000000000..73779fc350 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.driver.plugin.1 @@ -0,0 +1,84 @@ +LAMMPS (2 Jun 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/qm virial yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.aimd.engine extra "-log log.aimd.engine.plugin" command "run 10" +run 10 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +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 + 6 1.3471497 -6.6344152 -4.6177322 -4.2103477 592.27671 + 7 1.3081237 -6.5752633 -4.6170021 -3.8956402 592.27671 + 8 1.2599751 -6.502724 -4.6165412 -3.5228721 592.27671 + 9 1.2021373 -6.4153971 -4.6157975 -3.0910274 592.27671 + 10 1.1347688 -6.3153532 -4.6166043 -2.6072847 592.27671 +Loop time of 0.00940117 on 1 procs for 10 steps with 500 atoms + +Performance: 459517.175 tau/day, 1063.697 timesteps/s +96.1% 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 | 1.9e-06 | 1.9e-06 | 1.9e-06 | 0.0 | 0.02 +Comm | 3.0131e-05 | 3.0131e-05 | 3.0131e-05 | 0.0 | 0.32 +Output | 0.00030359 | 0.00030359 | 0.00030359 | 0.0 | 3.23 +Modify | 0.0090041 | 0.0090041 | 0.0090041 | 0.0 | 95.78 +Other | | 6.144e-05 | | | 0.65 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 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 = 0 +Ave neighs/atom = 0 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimd.driver.plugin.3 b/examples/mdi/log.17Jun22.aimd.driver.plugin.3 new file mode 100644 index 0000000000..7bb02f5f35 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.driver.plugin.3 @@ -0,0 +1,84 @@ +LAMMPS (2 Jun 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/qm virial yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.aimd.engine extra "-log log.aimd.engine.plugin" command "run 10" +run 10 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +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 + 6 1.3471497 -6.6344152 -4.6177322 -4.2103477 592.27671 + 7 1.3081237 -6.5752633 -4.6170021 -3.8956402 592.27671 + 8 1.2599751 -6.502724 -4.6165412 -3.5228721 592.27671 + 9 1.2021373 -6.4153971 -4.6157975 -3.0910274 592.27671 + 10 1.1347688 -6.3153532 -4.6166043 -2.6072847 592.27671 +Loop time of 0.00613177 on 3 procs for 10 steps with 500 atoms + +Performance: 704527.327 tau/day, 1630.850 timesteps/s +99.2% 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 | 7.93e-07 | 1.8723e-06 | 3.996e-06 | 0.0 | 0.03 +Comm | 4.4254e-05 | 7.4628e-05 | 9.321e-05 | 0.0 | 1.22 +Output | 0.00019476 | 0.00024309 | 0.00032745 | 0.0 | 3.96 +Modify | 0.005637 | 0.0056559 | 0.0056903 | 0.0 | 92.24 +Other | | 0.0001563 | | | 2.55 + +Nlocal: 166.667 ave 176 max 150 min +Histogram: 1 0 0 0 0 0 0 0 0 2 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimd.driver.tcp.1 b/examples/mdi/log.17Jun22.aimd.driver.tcp.1 new file mode 100644 index 0000000000..db7413cc9e --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.driver.tcp.1 @@ -0,0 +1,83 @@ +LAMMPS (2 Jun 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/qm virial yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +run 10 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +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 + 6 1.3471497 -6.6344152 -4.6177322 -4.2103477 592.27671 + 7 1.3081237 -6.5752633 -4.6170021 -3.8956402 592.27671 + 8 1.2599751 -6.502724 -4.6165412 -3.5228721 592.27671 + 9 1.2021373 -6.4153971 -4.6157975 -3.0910274 592.27671 + 10 1.1347688 -6.3153532 -4.6166043 -2.6072847 592.27671 +Loop time of 2.41182 on 1 procs for 10 steps with 500 atoms + +Performance: 1791.180 tau/day, 4.146 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 | 2.596e-06 | 2.596e-06 | 2.596e-06 | 0.0 | 0.00 +Comm | 4.9627e-05 | 4.9627e-05 | 4.9627e-05 | 0.0 | 0.00 +Output | 0.00063707 | 0.00063707 | 0.00063707 | 0.0 | 0.03 +Modify | 2.411 | 2.411 | 2.411 | 0.0 | 99.97 +Other | | 0.0001146 | | | 0.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 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 = 0 +Ave neighs/atom = 0 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/mdi/log.17Jun22.aimd.driver.tcp.3 b/examples/mdi/log.17Jun22.aimd.driver.tcp.3 new file mode 100644 index 0000000000..43910d1a25 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.driver.tcp.3 @@ -0,0 +1,83 @@ +LAMMPS (2 Jun 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/qm virial yes + +thermo_style custom step temp pe etotal press vol +thermo 1 + +run 10 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +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 + 6 1.3471497 -6.6344152 -4.6177322 -4.2103477 592.27671 + 7 1.3081237 -6.5752633 -4.6170021 -3.8956402 592.27671 + 8 1.2599751 -6.502724 -4.6165412 -3.5228721 592.27671 + 9 1.2021373 -6.4153971 -4.6157975 -3.0910274 592.27671 + 10 1.1347688 -6.3153532 -4.6166043 -2.6072847 592.27671 +Loop time of 2.39983 on 3 procs for 10 steps with 500 atoms + +Performance: 1800.127 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 | 3.75e-07 | 1.3583e-06 | 2.574e-06 | 0.0 | 0.00 +Comm | 5.4167e-05 | 0.00010938 | 0.00015338 | 0.0 | 0.00 +Output | 0.00030885 | 0.00042099 | 0.00064497 | 0.0 | 0.02 +Modify | 2.3988 | 2.3989 | 2.3989 | 0.0 | 99.96 +Other | | 0.0004276 | | | 0.02 + +Nlocal: 166.667 ave 176 max 150 min +Histogram: 1 0 0 0 0 0 0 0 0 2 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/mdi/log.17Jun22.aimd.engine.mpi.1 b/examples/mdi/log.17Jun22.aimd.engine.mpi.1 new file mode 100644 index 0000000000..cb2e94c705 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.engine.mpi.1 @@ -0,0 +1,55 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 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 + +thermo_style custom step temp pe etotal press vol +thermo 1 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +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 PotEng TotEng Press Volume + 0 0 -6.7733681 -6.7733681 -6.2353173 592.27671 + 1 0 -6.7699814 -6.7699814 -6.2120481 592.27671 + 2 0 -6.7596844 -6.7596844 -6.1418368 592.27671 + 3 0 -6.7420029 -6.7420029 -6.0231905 592.27671 + 4 0 -6.7161132 -6.7161132 -5.8534999 592.27671 + 5 0 -6.6808361 -6.6808361 -5.6291449 592.27671 + 6 0 -6.6344152 -6.6344152 -5.3453369 592.27671 + 7 0 -6.5752633 -6.5752633 -4.9977496 592.27671 + 8 0 -6.502724 -6.502724 -4.5844158 592.27671 + 9 0 -6.4153971 -6.4153971 -4.103842 592.27671 + 10 0 -6.3153532 -6.3153532 -3.5633405 592.27671 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimd.engine.mpi.4 b/examples/mdi/log.17Jun22.aimd.engine.mpi.4 new file mode 100644 index 0000000000..6d390106ce --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.engine.mpi.4 @@ -0,0 +1,55 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 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 + +thermo_style custom step temp pe etotal press vol +thermo 1 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +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 PotEng TotEng Press Volume + 0 0 -6.7733681 -6.7733681 -6.2353173 592.27671 + 1 0 -6.7699814 -6.7699814 -6.2120481 592.27671 + 2 0 -6.7596844 -6.7596844 -6.1418368 592.27671 + 3 0 -6.7420029 -6.7420029 -6.0231905 592.27671 + 4 0 -6.7161132 -6.7161132 -5.8534999 592.27671 + 5 0 -6.6808361 -6.6808361 -5.6291449 592.27671 + 6 0 -6.6344152 -6.6344152 -5.3453369 592.27671 + 7 0 -6.5752633 -6.5752633 -4.9977496 592.27671 + 8 0 -6.502724 -6.502724 -4.5844158 592.27671 + 9 0 -6.4153971 -6.4153971 -4.103842 592.27671 + 10 0 -6.3153532 -6.3153532 -3.5633405 592.27671 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimd.engine.plugin.1 b/examples/mdi/log.17Jun22.aimd.engine.plugin.1 new file mode 100644 index 0000000000..cb2e94c705 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.engine.plugin.1 @@ -0,0 +1,55 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 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 + +thermo_style custom step temp pe etotal press vol +thermo 1 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +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 PotEng TotEng Press Volume + 0 0 -6.7733681 -6.7733681 -6.2353173 592.27671 + 1 0 -6.7699814 -6.7699814 -6.2120481 592.27671 + 2 0 -6.7596844 -6.7596844 -6.1418368 592.27671 + 3 0 -6.7420029 -6.7420029 -6.0231905 592.27671 + 4 0 -6.7161132 -6.7161132 -5.8534999 592.27671 + 5 0 -6.6808361 -6.6808361 -5.6291449 592.27671 + 6 0 -6.6344152 -6.6344152 -5.3453369 592.27671 + 7 0 -6.5752633 -6.5752633 -4.9977496 592.27671 + 8 0 -6.502724 -6.502724 -4.5844158 592.27671 + 9 0 -6.4153971 -6.4153971 -4.103842 592.27671 + 10 0 -6.3153532 -6.3153532 -3.5633405 592.27671 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimd.engine.plugin.3 b/examples/mdi/log.17Jun22.aimd.engine.plugin.3 new file mode 100644 index 0000000000..cd227cffd0 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.engine.plugin.3 @@ -0,0 +1,55 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 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 + +thermo_style custom step temp pe etotal press vol +thermo 1 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 3 MPI processor grid +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 PotEng TotEng Press Volume + 0 0 -6.7733681 -6.7733681 -6.2353173 592.27671 + 1 0 -6.7699814 -6.7699814 -6.2120481 592.27671 + 2 0 -6.7596844 -6.7596844 -6.1418368 592.27671 + 3 0 -6.7420029 -6.7420029 -6.0231905 592.27671 + 4 0 -6.7161132 -6.7161132 -5.8534999 592.27671 + 5 0 -6.6808361 -6.6808361 -5.6291449 592.27671 + 6 0 -6.6344152 -6.6344152 -5.3453369 592.27671 + 7 0 -6.5752633 -6.5752633 -4.9977496 592.27671 + 8 0 -6.502724 -6.502724 -4.5844158 592.27671 + 9 0 -6.4153971 -6.4153971 -4.103842 592.27671 + 10 0 -6.3153532 -6.3153532 -3.5633405 592.27671 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimd.engine.tcp.1 b/examples/mdi/log.17Jun22.aimd.engine.tcp.1 new file mode 100644 index 0000000000..9b1ae4a9e1 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.engine.tcp.1 @@ -0,0 +1,55 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 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 + +thermo_style custom step temp pe etotal press vol +thermo 1 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +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 PotEng TotEng Press Volume + 0 0 -6.7733681 -6.7733681 -6.2353173 592.27671 + 1 0 -6.7699814 -6.7699814 -6.2120481 592.27671 + 2 0 -6.7596844 -6.7596844 -6.1418368 592.27671 + 3 0 -6.7420029 -6.7420029 -6.0231905 592.27671 + 4 0 -6.7161132 -6.7161132 -5.8534999 592.27671 + 5 0 -6.6808361 -6.6808361 -5.6291449 592.27671 + 6 0 -6.6344152 -6.6344152 -5.3453369 592.27671 + 7 0 -6.5752633 -6.5752633 -4.9977496 592.27671 + 8 0 -6.502724 -6.502724 -4.5844158 592.27671 + 9 0 -6.4153971 -6.4153971 -4.103842 592.27671 + 10 0 -6.3153532 -6.3153532 -3.5633405 592.27671 +Total wall time: 0:00:02 diff --git a/examples/mdi/log.17Jun22.aimd.engine.tcp.4 b/examples/mdi/log.17Jun22.aimd.engine.tcp.4 new file mode 100644 index 0000000000..7bca369d96 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimd.engine.tcp.4 @@ -0,0 +1,55 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 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 + +thermo_style custom step temp pe etotal press vol +thermo 1 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +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 PotEng TotEng Press Volume + 0 0 -6.7733681 -6.7733681 -6.2353173 592.27671 + 1 0 -6.7699814 -6.7699814 -6.2120481 592.27671 + 2 0 -6.7596844 -6.7596844 -6.1418368 592.27671 + 3 0 -6.7420029 -6.7420029 -6.0231905 592.27671 + 4 0 -6.7161132 -6.7161132 -5.8534999 592.27671 + 5 0 -6.6808361 -6.6808361 -5.6291449 592.27671 + 6 0 -6.6344152 -6.6344152 -5.3453369 592.27671 + 7 0 -6.5752633 -6.5752633 -4.9977496 592.27671 + 8 0 -6.502724 -6.502724 -4.5844158 592.27671 + 9 0 -6.4153971 -6.4153971 -4.103842 592.27671 + 10 0 -6.3153532 -6.3153532 -3.5633405 592.27671 +Total wall time: 0:00:02 diff --git a/examples/mdi/log.17Jun22.aimdpy.driver.mpi.1 b/examples/mdi/log.17Jun22.aimdpy.driver.mpi.1 new file mode 100644 index 0000000000..c0e8df8217 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.driver.mpi.1 @@ -0,0 +1,77 @@ +LAMMPS (2 Jun 2022) +LAMMPS (2 Jun 2022) +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.000 seconds +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid +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 +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 0.005 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +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 +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 0.005 +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 +Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769 +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 0 -6.7699814 0 -6.7699814 -6.2120481 +Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177 + 1 1.4377309 0 0 2.1522832 1.211305 + 2 0 -6.7596844 0 -6.7596844 -6.1418368 +Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774 + 2 1.430825 0 0 2.141945 1.2054866 + 3 0 -6.7420029 0 -6.7420029 -6.0231905 +Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781 + 3 1.4189655 0 0 2.1241913 1.1954949 + 4 0 -6.7161132 0 -6.7161132 -5.8534999 +Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791 + 4 1.4016029 0 0 2.0981995 1.1808667 + 5 0 -6.6808361 0 -6.6808361 -5.6291449 +Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801 + 5 1.3779738 0 0 2.0628267 1.1609589 + 6 0 -6.6344152 0 -6.6344152 -5.3453369 +Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773 + 6 1.3471497 0 0 2.016683 1.1349892 + 7 0 -6.5752633 0 -6.5752633 -4.9977496 +Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617 + 7 1.3081237 0 0 1.9582612 1.1021094 + 8 0 -6.502724 0 -6.502724 -4.5844158 +Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654 + 8 1.2599751 0 0 1.8861828 1.0615437 + 9 0 -6.4153971 0 -6.4153971 -4.103842 +Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158 + 9 1.2021373 0 0 1.7995995 1.0128146 + 10 0 -6.3153532 0 -6.3153532 -3.5633405 +Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166 + 10 1.1347688 0 0 1.6987489 0.95605588 +Total wall time: 0:00:00 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimdpy.driver.mpi.2 b/examples/mdi/log.17Jun22.aimdpy.driver.mpi.2 new file mode 100644 index 0000000000..7c839dc2d4 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.driver.mpi.2 @@ -0,0 +1,77 @@ +LAMMPS (2 Jun 2022) +LAMMPS (2 Jun 2022) +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 2 MPI processor grid +Created 500 atoms + using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + create_atoms CPU = 0.000 seconds +Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 +Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 3 MPI processor grid +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 +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 0.005 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +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 +Setting up Verlet run ... + Unit style : lj + Current step : 0 + Time step : 0.005 +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 +Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769 +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 0 -6.7699814 0 -6.7699814 -6.2120481 +Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177 + 1 1.4377309 0 0 2.1522832 1.211305 + 2 0 -6.7596844 0 -6.7596844 -6.1418368 +Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774 + 2 1.430825 0 0 2.141945 1.2054866 + 3 0 -6.7420029 0 -6.7420029 -6.0231905 +Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781 + 3 1.4189655 0 0 2.1241913 1.1954949 + 4 0 -6.7161132 0 -6.7161132 -5.8534999 +Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791 + 4 1.4016029 0 0 2.0981995 1.1808667 + 5 0 -6.6808361 0 -6.6808361 -5.6291449 +Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801 + 5 1.3779738 0 0 2.0628267 1.1609589 + 6 0 -6.6344152 0 -6.6344152 -5.3453369 +Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773 + 6 1.3471497 0 0 2.016683 1.1349892 + 7 0 -6.5752633 0 -6.5752633 -4.9977496 +Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617 + 7 1.3081237 0 0 1.9582612 1.1021094 + 8 0 -6.502724 0 -6.502724 -4.5844158 +Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654 + 8 1.2599751 0 0 1.8861828 1.0615437 + 9 0 -6.4153971 0 -6.4153971 -4.103842 +Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158 + 9 1.2021373 0 0 1.7995995 1.0128146 + 10 0 -6.3153532 0 -6.3153532 -3.5633405 +Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166 + 10 1.1347688 0 0 1.6987489 0.95605588 +Total wall time: 0:00:00 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimdpy.driver.tcp.1 b/examples/mdi/log.17Jun22.aimdpy.driver.tcp.1 new file mode 100644 index 0000000000..6ae0d7b714 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.driver.tcp.1 @@ -0,0 +1,11 @@ +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 +Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773 +Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617 +Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654 +Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158 +Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166 diff --git a/examples/mdi/log.17Jun22.aimdpy.driver.tcp.2 b/examples/mdi/log.17Jun22.aimdpy.driver.tcp.2 new file mode 100644 index 0000000000..6ae0d7b714 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.driver.tcp.2 @@ -0,0 +1,11 @@ +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 +Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773 +Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617 +Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654 +Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158 +Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166 diff --git a/examples/mdi/log.17Jun22.aimdpy.mm.mpi.1 b/examples/mdi/log.17Jun22.aimdpy.mm.mpi.1 new file mode 100644 index 0000000000..2b9251e6fd --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.mm.mpi.1 @@ -0,0 +1,49 @@ +LAMMPS (2 Jun 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:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +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 + 6 1.3471497 0 0 2.016683 1.1349892 + 7 1.3081237 0 0 1.9582612 1.1021094 + 8 1.2599751 0 0 1.8861828 1.0615437 + 9 1.2021373 0 0 1.7995995 1.0128146 + 10 1.1347688 0 0 1.6987489 0.95605588 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimdpy.mm.mpi.2 b/examples/mdi/log.17Jun22.aimdpy.mm.mpi.2 new file mode 100644 index 0000000000..cb46801dac --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.mm.mpi.2 @@ -0,0 +1,49 @@ +LAMMPS (2 Jun 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 = 0.000 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:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +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 + 6 1.3471497 0 0 2.016683 1.1349892 + 7 1.3081237 0 0 1.9582612 1.1021094 + 8 1.2599751 0 0 1.8861828 1.0615437 + 9 1.2021373 0 0 1.7995995 1.0128146 + 10 1.1347688 0 0 1.6987489 0.95605588 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimdpy.mm.tcp.1 b/examples/mdi/log.17Jun22.aimdpy.mm.tcp.1 new file mode 100644 index 0000000000..a23fcbac53 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.mm.tcp.1 @@ -0,0 +1,49 @@ +LAMMPS (2 Jun 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:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +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 + 6 1.3471497 0 0 2.016683 1.1349892 + 7 1.3081237 0 0 1.9582612 1.1021094 + 8 1.2599751 0 0 1.8861828 1.0615437 + 9 1.2021373 0 0 1.7995995 1.0128146 + 10 1.1347688 0 0 1.6987489 0.95605588 +Total wall time: 0:00:02 diff --git a/examples/mdi/log.17Jun22.aimdpy.mm.tcp.2 b/examples/mdi/log.17Jun22.aimdpy.mm.tcp.2 new file mode 100644 index 0000000000..fab47d094f --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.mm.tcp.2 @@ -0,0 +1,49 @@ +LAMMPS (2 Jun 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:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +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 + 6 1.3471497 0 0 2.016683 1.1349892 + 7 1.3081237 0 0 1.9582612 1.1021094 + 8 1.2599751 0 0 1.8861828 1.0615437 + 9 1.2021373 0 0 1.7995995 1.0128146 + 10 1.1347688 0 0 1.6987489 0.95605588 +Total wall time: 0:00:02 diff --git a/examples/mdi/log.17Jun22.aimdpy.qm.mpi.1 b/examples/mdi/log.17Jun22.aimdpy.qm.mpi.1 new file mode 100644 index 0000000000..f365e18542 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.qm.mpi.1 @@ -0,0 +1,60 @@ +LAMMPS (2 Jun 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 = 0.000 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 + 6 0 -6.6344152 0 -6.6344152 -5.3453369 + 7 0 -6.5752633 0 -6.5752633 -4.9977496 + 8 0 -6.502724 0 -6.502724 -4.5844158 + 9 0 -6.4153971 0 -6.4153971 -4.103842 + 10 0 -6.3153532 0 -6.3153532 -3.5633405 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimdpy.qm.mpi.3 b/examples/mdi/log.17Jun22.aimdpy.qm.mpi.3 new file mode 100644 index 0000000000..87501440b7 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.qm.mpi.3 @@ -0,0 +1,60 @@ +LAMMPS (2 Jun 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 + 6 0 -6.6344152 0 -6.6344152 -5.3453369 + 7 0 -6.5752633 0 -6.5752633 -4.9977496 + 8 0 -6.502724 0 -6.502724 -4.5844158 + 9 0 -6.4153971 0 -6.4153971 -4.103842 + 10 0 -6.3153532 0 -6.3153532 -3.5633405 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.aimdpy.qm.tcp.1 b/examples/mdi/log.17Jun22.aimdpy.qm.tcp.1 new file mode 100644 index 0000000000..1dd64c4beb --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.qm.tcp.1 @@ -0,0 +1,60 @@ +LAMMPS (2 Jun 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 + 6 0 -6.6344152 0 -6.6344152 -5.3453369 + 7 0 -6.5752633 0 -6.5752633 -4.9977496 + 8 0 -6.502724 0 -6.502724 -4.5844158 + 9 0 -6.4153971 0 -6.4153971 -4.103842 + 10 0 -6.3153532 0 -6.3153532 -3.5633405 +Total wall time: 0:00:02 diff --git a/examples/mdi/log.17Jun22.aimdpy.qm.tcp.3 b/examples/mdi/log.17Jun22.aimdpy.qm.tcp.3 new file mode 100644 index 0000000000..2006741b75 --- /dev/null +++ b/examples/mdi/log.17Jun22.aimdpy.qm.tcp.3 @@ -0,0 +1,60 @@ +LAMMPS (2 Jun 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 + 6 0 -6.6344152 0 -6.6344152 -5.3453369 + 7 0 -6.5752633 0 -6.5752633 -4.9977496 + 8 0 -6.502724 0 -6.502724 -4.5844158 + 9 0 -6.4153971 0 -6.4153971 -4.103842 + 10 0 -6.3153532 0 -6.3153532 -3.5633405 +Total wall time: 0:00:02 diff --git a/examples/mdi/log.17Jun22.sequence.engine.mpi.1 b/examples/mdi/log.17Jun22.sequence.engine.mpi.1 new file mode 100644 index 0000000000..78a5fe3cb6 --- /dev/null +++ b/examples/mdi/log.17Jun22.sequence.engine.mpi.1 @@ -0,0 +1,90 @@ +LAMMPS (2 Jun 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.17Jun22.sequence.engine.mpi.4 b/examples/mdi/log.17Jun22.sequence.engine.mpi.4 new file mode 100644 index 0000000000..856166696c --- /dev/null +++ b/examples/mdi/log.17Jun22.sequence.engine.mpi.4 @@ -0,0 +1,90 @@ +LAMMPS (2 Jun 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.17Jun22.sequence.engine.plugin.1 b/examples/mdi/log.17Jun22.sequence.engine.plugin.1 new file mode 100644 index 0000000000..78a5fe3cb6 --- /dev/null +++ b/examples/mdi/log.17Jun22.sequence.engine.plugin.1 @@ -0,0 +1,90 @@ +LAMMPS (2 Jun 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.17Jun22.sequence.engine.plugin.3 b/examples/mdi/log.17Jun22.sequence.engine.plugin.3 new file mode 100644 index 0000000000..4cb140028a --- /dev/null +++ b/examples/mdi/log.17Jun22.sequence.engine.plugin.3 @@ -0,0 +1,90 @@ +LAMMPS (2 Jun 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.17Jun22.sequence.engine.tcp.1 b/examples/mdi/log.17Jun22.sequence.engine.tcp.1 new file mode 100644 index 0000000000..78a5fe3cb6 --- /dev/null +++ b/examples/mdi/log.17Jun22.sequence.engine.tcp.1 @@ -0,0 +1,90 @@ +LAMMPS (2 Jun 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.17Jun22.sequence.engine.tcp.4 b/examples/mdi/log.17Jun22.sequence.engine.tcp.4 new file mode 100644 index 0000000000..856166696c --- /dev/null +++ b/examples/mdi/log.17Jun22.sequence.engine.tcp.4 @@ -0,0 +1,90 @@ +LAMMPS (2 Jun 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.17Jun22.series.alone.1 b/examples/mdi/log.17Jun22.series.alone.1 new file mode 100644 index 0000000000..3e44a5c950 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.alone.1 @@ -0,0 +1,248 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +variable rho index 0.7 0.8 0.9 + +label LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.7 +Reading data file ... + orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + 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 + + compute 1 all pressure NULL virial + + thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + + run 0 +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 = 7 7 7 + 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) = 3.137 | 3.137 | 3.137 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 0 -5.200819 -4.5647906 -4.5444385 -4.5699966 -4.5799366 +Loop time of 2.729e-06 on 1 procs for 0 steps with 500 atoms + +109.9% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.729e-06 | | |100.00 + +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: 15687 ave 15687 max 15687 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15687 +Ave neighs/atom = 31.374 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.alone id type x y z fx fy fz modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.8 +Reading data file ... + orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + 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 + + compute 1 all pressure NULL virial + + thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + + run 0 +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 = 7 7 7 + 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) = 3.135 | 3.135 | 3.135 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 0 -6.0419499 -4.2737827 -4.2865535 -4.2176976 -4.3170971 +Loop time of 1.434e-06 on 1 procs for 0 steps with 500 atoms + +139.5% 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 | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.434e-06 | | |100.00 + +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: 18734 ave 18734 max 18734 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18734 +Ave neighs/atom = 37.468 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.alone id type x y z fx fy fz modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.9 +Reading data file ... + orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.003 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + 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 + + compute 1 all pressure NULL virial + + thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + + run 0 +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) = 3.134 | 3.134 | 3.134 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 0 -6.4477578 -1.5268553 -1.5717034 -1.568693 -1.4401696 +Loop time of 1.483e-06 on 1 procs for 0 steps with 500 atoms + +134.9% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.483e-06 | | |100.00 + +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: 20023 ave 20023 max 20023 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 20023 +Ave neighs/atom = 40.046 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.alone id type x y z fx fy fz modify sort id append yes + + clear + +next rho + +jump SELF LOOP +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.driver.mpi.1 b/examples/mdi/log.17Jun22.series.driver.mpi.1 new file mode 100644 index 0000000000..4b109f8724 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.driver.mpi.1 @@ -0,0 +1,213 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +variable rho index 0.7 0.8 0.9 + +mdi connect + +label LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.7 +Reading data file ... + orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.003 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -5.200819 -4.5647906 -4.5444385 -4.5699966 -4.5799366 +Loop time of 1.919e-06 on 1 procs for 0 steps with 500 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.919e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.8 +Reading data file ... + orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.003 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.0419499 -4.2737827 -4.2865535 -4.2176976 -4.3170971 +Loop time of 1.141e-06 on 1 procs for 0 steps with 500 atoms + +87.6% 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 | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.141e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 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 = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.9 +Reading data file ... + orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.002 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.4477578 -1.5268553 -1.5717034 -1.568693 -1.4401696 +Loop time of 1.019e-06 on 1 procs for 0 steps with 500 atoms + +98.1% 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 | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.019e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 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 = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + +mdi exit +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.driver.mpi.3 b/examples/mdi/log.17Jun22.series.driver.mpi.3 new file mode 100644 index 0000000000..9c042f4194 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.driver.mpi.3 @@ -0,0 +1,213 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +variable rho index 0.7 0.8 0.9 + +mdi connect + +label LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.7 +Reading data file ... + orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354) + 1 by 1 by 3 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -5.200819 -4.5647906 -4.5444385 -4.5699966 -4.5799366 +Loop time of 4.00933e-06 on 3 procs for 0 steps with 500 atoms + +91.5% 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 | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 4.009e-06 | | |100.00 + +Nlocal: 166.667 ave 177 max 150 min +Histogram: 1 0 0 0 0 0 0 0 1 1 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.8 +Reading data file ... + orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797) + 1 by 1 by 3 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.003 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.0419499 -4.2737827 -4.2865535 -4.2176976 -4.3170971 +Loop time of 3.11833e-06 on 3 procs for 0 steps with 500 atoms + +117.6% 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 | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.118e-06 | | |100.00 + +Nlocal: 166.667 ave 178 max 150 min +Histogram: 1 0 0 0 0 0 0 1 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.9 +Reading data file ... + orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069) + 3 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.003 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.4477578 -1.5268553 -1.5717034 -1.568693 -1.4401696 +Loop time of 2.85467e-06 on 3 procs for 0 steps with 500 atoms + +140.1% 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 | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.855e-06 | | |100.00 + +Nlocal: 166.667 ave 181 max 150 min +Histogram: 1 0 0 0 0 0 1 0 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + +mdi exit +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.driver.plugin.1 b/examples/mdi/log.17Jun22.series.driver.plugin.1 new file mode 100644 index 0000000000..13dd0f0f23 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.driver.plugin.1 @@ -0,0 +1,212 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +variable rho index 0.7 0.8 0.9 + +label LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.7 +Reading data file ... + orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.series.engine extra "-log log.series.engine.plugin" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -5.200819 -4.5647906 -4.5444385 -4.5699966 -4.5799366 +Loop time of 2.359e-06 on 1 procs for 0 steps with 500 atoms + +127.2% 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 | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.359e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 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 = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver.plugin id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.8 +Reading data file ... + orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.series.engine extra "-log log.series.engine.plugin" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.0419499 -4.2737827 -4.2865535 -4.2176976 -4.3170971 +Loop time of 1.468e-06 on 1 procs for 0 steps with 500 atoms + +204.4% 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 | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.468e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 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 = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver.plugin id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.9 +Reading data file ... + orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.003 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.series.engine extra "-log log.series.engine.plugin" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.4477578 -1.5268553 -1.5717034 -1.568693 -1.4401696 +Loop time of 1.378e-06 on 1 procs for 0 steps with 500 atoms + +145.1% 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 | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.378e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 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 = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver.plugin id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.driver.plugin.3 b/examples/mdi/log.17Jun22.series.driver.plugin.3 new file mode 100644 index 0000000000..e32b35738f --- /dev/null +++ b/examples/mdi/log.17Jun22.series.driver.plugin.3 @@ -0,0 +1,212 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +variable rho index 0.7 0.8 0.9 + +label LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.7 +Reading data file ... + orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354) + 1 by 1 by 3 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.series.engine extra "-log log.series.engine.plugin" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -5.200819 -4.5647906 -4.5444385 -4.5699966 -4.5799366 +Loop time of 3.50867e-06 on 3 procs for 0 steps with 500 atoms + +114.0% 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 | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.509e-06 | | |100.00 + +Nlocal: 166.667 ave 177 max 150 min +Histogram: 1 0 0 0 0 0 0 0 1 1 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver.plugin id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.8 +Reading data file ... + orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797) + 1 by 1 by 3 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.003 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.series.engine extra "-log log.series.engine.plugin" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.0419499 -4.2737827 -4.2865535 -4.2176976 -4.3170971 +Loop time of 3.225e-06 on 3 procs for 0 steps with 500 atoms + +82.7% 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 | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.225e-06 | | |100.00 + +Nlocal: 166.667 ave 178 max 150 min +Histogram: 1 0 0 0 0 0 0 1 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver.plugin id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.9 +Reading data file ... + orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069) + 3 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.003 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.series.engine extra "-log log.series.engine.plugin" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.4477578 -1.5268553 -1.5717034 -1.568693 -1.4401696 +Loop time of 2.713e-06 on 3 procs for 0 steps with 500 atoms + +98.3% 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 | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.713e-06 | | |100.00 + +Nlocal: 166.667 ave 181 max 150 min +Histogram: 1 0 0 0 0 0 1 0 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver.plugin id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.driver.tcp.1 b/examples/mdi/log.17Jun22.series.driver.tcp.1 new file mode 100644 index 0000000000..852f08a622 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.driver.tcp.1 @@ -0,0 +1,213 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +variable rho index 0.7 0.8 0.9 + +mdi connect + +label LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.7 +Reading data file ... + orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.005 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -5.200819 -4.5647906 -4.5444385 -4.5699966 -4.5799366 +Loop time of 3.017e-06 on 1 procs for 0 steps with 500 atoms + +99.4% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.017e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.8 +Reading data file ... + orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.005 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.0419499 -4.2737827 -4.2865535 -4.2176976 -4.3170971 +Loop time of 1.977e-06 on 1 procs for 0 steps with 500 atoms + +101.2% 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 | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.977e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 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 = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.9 +Reading data file ... + orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.4477578 -1.5268553 -1.5717034 -1.568693 -1.4401696 +Loop time of 2.042e-06 on 1 procs for 0 steps with 500 atoms + +97.9% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.042e-06 | | |100.00 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 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 = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + +mdi exit +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.driver.tcp.3 b/examples/mdi/log.17Jun22.series.driver.tcp.3 new file mode 100644 index 0000000000..5b2395c275 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.driver.tcp.3 @@ -0,0 +1,213 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +variable x index 5 +variable y index 5 +variable z index 5 + +variable rho index 0.7 0.8 0.9 + +mdi connect + +label LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.7 +Reading data file ... + orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354) + 1 by 1 by 3 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.005 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -5.200819 -4.5647906 -4.5444385 -4.5699966 -4.5799366 +Loop time of 9.08933e-06 on 3 procs for 0 steps with 500 atoms + +95.3% 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 | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 9.089e-06 | | |100.00 + +Nlocal: 166.667 ave 177 max 150 min +Histogram: 1 0 0 0 0 0 0 0 1 1 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.8 +Reading data file ... + orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797) + 1 by 1 by 3 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.005 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.0419499 -4.2737827 -4.2865535 -4.2176976 -4.3170971 +Loop time of 3.63567e-06 on 3 procs for 0 steps with 500 atoms + +100.9% 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 | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.636e-06 | | |100.00 + +Nlocal: 166.667 ave 178 max 150 min +Histogram: 1 0 0 0 0 0 0 1 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + + units lj + atom_style atomic + + read_data data.series.${rho} + read_data data.series.0.9 +Reading data file ... + orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069) + 3 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + + displace_atoms all random 0.1 0.1 0.1 48294 +Displacing atoms ... + + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm add no virial yes connect no + variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 + + thermo_style custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes + Step Temp f_1 v_evirial f_1[1] f_1[2] f_1[3] + 0 0 -6.4477578 -1.5268553 -1.5717034 -1.568693 -1.4401696 +Loop time of 3.806e-06 on 3 procs for 0 steps with 500 atoms + +105.1% 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 | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.806e-06 | | |100.00 + +Nlocal: 166.667 ave 181 max 150 min +Histogram: 1 0 0 0 0 0 1 0 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + write_dump all custom dump.series.driver id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes + + clear + +next rho + +jump SELF LOOP + +mdi exit +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.engine.mpi.1 b/examples/mdi/log.17Jun22.series.engine.mpi.1 new file mode 100644 index 0000000000..f644edc8d1 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.engine.mpi.1 @@ -0,0 +1,58 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 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 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +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 = 7 7 7 + 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) = 3.137 | 3.137 | 3.137 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -5.200819 0 -5.200819 -4.5647906 +delete_atoms group all +Deleted 500 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +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 +Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.0419499 0 -6.0419499 -4.2737827 +delete_atoms group all +Deleted 500 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +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 +Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.4477578 0 -6.4477578 -1.5268553 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.engine.mpi.4 b/examples/mdi/log.17Jun22.series.engine.mpi.4 new file mode 100644 index 0000000000..3561f4d232 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.engine.mpi.4 @@ -0,0 +1,58 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 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 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +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 = 7 7 7 + 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) = 3.103 | 3.103 | 3.103 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -5.200819 0 -5.200819 -4.5647906 +delete_atoms group all +Deleted 500 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +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 +Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.0419499 0 -6.0419499 -4.2737827 +delete_atoms group all +Deleted 500 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +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 +Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.4477578 0 -6.4477578 -1.5268553 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.engine.plugin.1 b/examples/mdi/log.17Jun22.series.engine.plugin.1 new file mode 100644 index 0000000000..322b40ad0e --- /dev/null +++ b/examples/mdi/log.17Jun22.series.engine.plugin.1 @@ -0,0 +1,42 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 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 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +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) = 3.134 | 3.134 | 3.134 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.4477578 0 -6.4477578 -1.5268553 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.engine.plugin.3 b/examples/mdi/log.17Jun22.series.engine.plugin.3 new file mode 100644 index 0000000000..861a422e6b --- /dev/null +++ b/examples/mdi/log.17Jun22.series.engine.plugin.3 @@ -0,0 +1,42 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 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 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 3 by 1 by 1 MPI processor grid +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) = 3.104 | 3.105 | 3.107 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.4477578 0 -6.4477578 -1.5268553 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.engine.tcp.1 b/examples/mdi/log.17Jun22.series.engine.tcp.1 new file mode 100644 index 0000000000..f644edc8d1 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.engine.tcp.1 @@ -0,0 +1,58 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 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 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +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 = 7 7 7 + 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) = 3.137 | 3.137 | 3.137 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -5.200819 0 -5.200819 -4.5647906 +delete_atoms group all +Deleted 500 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +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 +Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.0419499 0 -6.0419499 -4.2737827 +delete_atoms group all +Deleted 500 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +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 +Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.4477578 0 -6.4477578 -1.5268553 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.series.engine.tcp.4 b/examples/mdi/log.17Jun22.series.engine.tcp.4 new file mode 100644 index 0000000000..3561f4d232 --- /dev/null +++ b/examples/mdi/log.17Jun22.series.engine.tcp.4 @@ -0,0 +1,58 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 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 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +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 = 7 7 7 + 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) = 3.103 | 3.103 | 3.103 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -5.200819 0 -5.200819 -4.5647906 +delete_atoms group all +Deleted 500 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +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 +Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.0419499 0 -6.0419499 -4.2737827 +delete_atoms group all +Deleted 500 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +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 +Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 -6.4477578 0 -6.4477578 -1.5268553 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.alone.1 b/examples/mdi/log.17Jun22.snapshot.alone.1 new file mode 100644 index 0000000000..44c39554f6 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.alone.1 @@ -0,0 +1,82 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +units lj +atom_style atomic + +read_data data.snapshot +Reading data file ... + orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.005 seconds + +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 + +fix 1 all nve + +compute 1 all pressure NULL virial + +thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + +thermo 100 + +dump 1 all custom 100 dump.snapshot.alone id type x y z fx fy fz +dump_modify 1 sort id + +run 300 +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) = 4.461 | 4.461 | 4.461 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 1.44 -6.7733681 -6.2353173 -6.2353173 -6.2353173 -6.2353173 + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 + 300 0.75219392 -5.7527975 -0.41843911 -0.24280603 -0.42189159 -0.59061972 +Loop time of 0.159268 on 1 procs for 300 steps with 500 atoms + +Performance: 813725.152 tau/day, 1883.623 timesteps/s +99.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.10659 | 0.10659 | 0.10659 | 0.0 | 66.93 +Neigh | 0.038637 | 0.038637 | 0.038637 | 0.0 | 24.26 +Comm | 0.0053144 | 0.0053144 | 0.0053144 | 0.0 | 3.34 +Output | 0.0048583 | 0.0048583 | 0.0048583 | 0.0 | 3.05 +Modify | 0.002043 | 0.002043 | 0.002043 | 0.0 | 1.28 +Other | | 0.001821 | | | 1.14 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1898 ave 1898 max 1898 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18744 ave 18744 max 18744 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18744 +Ave neighs/atom = 37.488 +Neighbor list builds = 31 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.driver.mpi.1 b/examples/mdi/log.17Jun22.snapshot.driver.mpi.1 new file mode 100644 index 0000000000..cf15f32e9b --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.driver.mpi.1 @@ -0,0 +1,105 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +units lj +atom_style atomic + +read_data data.snapshot +Reading data file ... + orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.003 seconds + +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 + +fix 1 all nve + +fix 2 all mdi/qm add no every 100 virial yes + +compute 1 all pressure NULL virial +variable evirial equal (f_2[1]+f_2[2]+f_2[3])/3 + +thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + +thermo 100 + +dump 1 all custom 100 dump.snapshot.driver id type x y z f_2[1] f_2[2] f_2[3] +dump_modify 1 sort id + +run 300 pre no post no every 100 "print 'QM eng = $(f_2/atoms)'" "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" +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) = 4.461 | 4.461 | 4.461 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 1.44 -6.7733681 -6.2353173 -6.2353173 -6.2353173 -6.2353173 + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 +Loop time of 0.052449 on 1 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7579933325734575789 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41840219542566597921 -0.48020228608206266818 -0.33571704057969975477 -0.43928725961523629184 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 +Loop time of 0.0497171 on 1 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7528640103266583949 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.40524505957306500292 -0.515245777483180456 -0.27940441114041408843 -0.42108499009560135251 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 + 300 0.75219392 -5.7527975 -0.41843911 -0.24280603 -0.42189159 -0.59061972 +Loop time of 0.0506296 on 1 procs for 100 steps with 500 atoms + +Performance: 853255.432 tau/day, 1975.128 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.032111 | 0.032111 | 0.032111 | 0.0 | 63.42 +Neigh | 0.012403 | 0.012403 | 0.012403 | 0.0 | 24.50 +Comm | 0.0016352 | 0.0016352 | 0.0016352 | 0.0 | 3.23 +Output | 0.001556 | 0.001556 | 0.001556 | 0.0 | 3.07 +Modify | 0.0023767 | 0.0023767 | 0.0023767 | 0.0 | 4.69 +Other | | 0.0005478 | | | 1.08 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1898 ave 1898 max 1898 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18744 ave 18744 max 18744 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18744 +Ave neighs/atom = 37.488 +Neighbor list builds = 31 +Dangerous builds = 0 +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7527974697327088904 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41843911315518900196 -0.24280603320322050043 -0.4218915869116203754 -0.59061971935072643536 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.driver.mpi.3 b/examples/mdi/log.17Jun22.snapshot.driver.mpi.3 new file mode 100644 index 0000000000..8382b128e1 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.driver.mpi.3 @@ -0,0 +1,105 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +units lj +atom_style atomic + +read_data data.snapshot +Reading data file ... + orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 3 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + +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 + +fix 1 all nve + +fix 2 all mdi/qm add no every 100 virial yes + +compute 1 all pressure NULL virial +variable evirial equal (f_2[1]+f_2[2]+f_2[3])/3 + +thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + +thermo 100 + +dump 1 all custom 100 dump.snapshot.driver id type x y z f_2[1] f_2[2] f_2[3] +dump_modify 1 sort id + +run 300 pre no post no every 100 "print 'QM eng = $(f_2/atoms)'" "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" +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) = 4.417 | 4.422 | 4.425 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 1.44 -6.7733681 -6.2353173 -6.2353173 -6.2353173 -6.2353173 + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 +Loop time of 0.0242313 on 3 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7579933325734558025 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41840219542566797761 -0.4802022860820577832 -0.33571704057970208623 -0.43928725961524273114 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 +Loop time of 0.0269411 on 3 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.752864010326673494 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.40524505957305401171 -0.51524577748319133619 -0.27940441114042008364 -0.4210849900955495051 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 + 300 0.75219392 -5.7527975 -0.41843911 -0.24280603 -0.42189159 -0.59061972 +Loop time of 0.022648 on 3 procs for 100 steps with 500 atoms + +Performance: 1907449.463 tau/day, 4415.392 timesteps/s +100.0% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0091419 | 0.010422 | 0.011089 | 0.9 | 46.02 +Neigh | 0.0036491 | 0.0040749 | 0.0043554 | 0.5 | 17.99 +Comm | 0.004713 | 0.0056035 | 0.0073471 | 1.6 | 24.74 +Output | 0.00062782 | 0.00063348 | 0.00064461 | 0.0 | 2.80 +Modify | 0.0013385 | 0.0013655 | 0.0013943 | 0.1 | 6.03 +Other | | 0.0005485 | | | 2.42 + +Nlocal: 166.667 ave 175 max 157 min +Histogram: 1 0 0 0 0 0 1 0 0 1 +Nghost: 1254.33 ave 1264 max 1246 min +Histogram: 1 0 0 1 0 0 0 0 0 1 +Neighs: 6248 ave 6632 max 5774 min +Histogram: 1 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 18744 +Ave neighs/atom = 37.488 +Neighbor list builds = 31 +Dangerous builds = 0 +print 'QM eng = $(f_2/atoms)' +QM eng = -5.752797469732716884 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41843911315521897798 -0.24280603320323970729 -0.42189158691169792448 -0.590619719350719663 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.driver.plugin.1 b/examples/mdi/log.17Jun22.snapshot.driver.plugin.1 new file mode 100644 index 0000000000..4d140820c8 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.driver.plugin.1 @@ -0,0 +1,118 @@ +LAMMPS (2 Jun 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 + +read_data data.snapshot +Reading data file ... + orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.005 seconds + +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 + +fix 1 all nve + +fix 2 all mdi/qm add no every 100 virial yes + +compute 1 all pressure NULL virial +variable evirial equal (f_2[1]+f_2[2]+f_2[3])/3 + +thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + +thermo 100 + +dump 1 all custom 100 dump.snapshot.driver.plugin id type x y z f_2[1] f_2[2] f_2[3] +dump_modify 1 sort id + +mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.snapshot.engine extra "-log log.snapshot.engine.plugin" command """ + run 300 pre no post no every 100 + "print 'QM eng = $(f_2/atoms)'" + "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" + """ + + run 300 pre no post no every 100 + "print 'QM eng = $(f_2/atoms)'" + "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" + +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) = 4.461 | 4.461 | 4.461 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 1.44 -6.7733681 -6.2353173 -6.2353173 -6.2353173 -6.2353173 + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 +Loop time of 0.0623265 on 1 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7579933325734575789 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41840219542566597921 -0.48020228608206266818 -0.33571704057969975477 -0.43928725961523629184 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 +Loop time of 0.0498825 on 1 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7528640103266583949 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.40524505957306500292 -0.515245777483180456 -0.27940441114041408843 -0.42108499009560135251 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 + 300 0.75219392 -5.7527975 -0.41843911 -0.24280603 -0.42189159 -0.59061972 +Loop time of 0.050109 on 1 procs for 100 steps with 500 atoms + +Performance: 862120.560 tau/day, 1995.649 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.031747 | 0.031747 | 0.031747 | 0.0 | 63.36 +Neigh | 0.012304 | 0.012304 | 0.012304 | 0.0 | 24.55 +Comm | 0.0016113 | 0.0016113 | 0.0016113 | 0.0 | 3.22 +Output | 0.0015529 | 0.0015529 | 0.0015529 | 0.0 | 3.10 +Modify | 0.0023537 | 0.0023537 | 0.0023537 | 0.0 | 4.70 +Other | | 0.0005398 | | | 1.08 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1898 ave 1898 max 1898 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18744 ave 18744 max 18744 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18744 +Ave neighs/atom = 37.488 +Neighbor list builds = 31 +Dangerous builds = 0 +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7527974697327088904 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41843911315518900196 -0.24280603320322050043 -0.4218915869116203754 -0.59061971935072643536 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.driver.plugin.3 b/examples/mdi/log.17Jun22.snapshot.driver.plugin.3 new file mode 100644 index 0000000000..bb39f53598 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.driver.plugin.3 @@ -0,0 +1,118 @@ +LAMMPS (2 Jun 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 + +read_data data.snapshot +Reading data file ... + orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 3 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + +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 + +fix 1 all nve + +fix 2 all mdi/qm add no every 100 virial yes + +compute 1 all pressure NULL virial +variable evirial equal (f_2[1]+f_2[2]+f_2[3])/3 + +thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + +thermo 100 + +dump 1 all custom 100 dump.snapshot.driver.plugin id type x y z f_2[1] f_2[2] f_2[3] +dump_modify 1 sort id + +mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.snapshot.engine extra "-log log.snapshot.engine.plugin" command """ + run 300 pre no post no every 100 + "print 'QM eng = $(f_2/atoms)'" + "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" + """ + + run 300 pre no post no every 100 + "print 'QM eng = $(f_2/atoms)'" + "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" + +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) = 4.417 | 4.422 | 4.425 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 1.44 -6.7733681 -6.2353173 -6.2353173 -6.2353173 -6.2353173 + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 +Loop time of 0.0245664 on 3 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7579933325734442562 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41840219542566498001 -0.48020228608205661747 -0.33571704057970125357 -0.43928725961523629184 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 +Loop time of 0.0221302 on 3 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7528640103266690531 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.40524505957305301251 -0.51524577748319111414 -0.27940441114042025017 -0.42108499009554783976 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 + 300 0.75219392 -5.7527975 -0.41843911 -0.24280603 -0.42189159 -0.59061972 +Loop time of 0.0224519 on 3 procs for 100 steps with 500 atoms + +Performance: 1924114.069 tau/day, 4453.968 timesteps/s +100.0% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0096043 | 0.010493 | 0.011044 | 0.6 | 46.74 +Neigh | 0.0037658 | 0.0041299 | 0.004422 | 0.4 | 18.39 +Comm | 0.0048946 | 0.0055617 | 0.0068824 | 1.3 | 24.77 +Output | 0.00063471 | 0.00063884 | 0.00064691 | 0.0 | 2.85 +Modify | 0.0010632 | 0.0010754 | 0.0010895 | 0.0 | 4.79 +Other | | 0.0005531 | | | 2.46 + +Nlocal: 166.667 ave 175 max 157 min +Histogram: 1 0 0 0 0 0 1 0 0 1 +Nghost: 1254.33 ave 1264 max 1246 min +Histogram: 1 0 0 1 0 0 0 0 0 1 +Neighs: 6248 ave 6632 max 5774 min +Histogram: 1 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 18744 +Ave neighs/atom = 37.488 +Neighbor list builds = 31 +Dangerous builds = 0 +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7527974697327239895 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41843911315521697958 -0.24280603320323956851 -0.42189158691169470483 -0.59061971935071611028 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.driver.tcp.1 b/examples/mdi/log.17Jun22.snapshot.driver.tcp.1 new file mode 100644 index 0000000000..905e53e8e4 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.driver.tcp.1 @@ -0,0 +1,105 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +units lj +atom_style atomic + +read_data data.snapshot +Reading data file ... + orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.004 seconds + +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 + +fix 1 all nve + +fix 2 all mdi/qm add no every 100 virial yes + +compute 1 all pressure NULL virial +variable evirial equal (f_2[1]+f_2[2]+f_2[3])/3 + +thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + +thermo 100 + +dump 1 all custom 100 dump.snapshot.driver id type x y z f_2[1] f_2[2] f_2[3] +dump_modify 1 sort id + +run 300 pre no post no every 100 "print 'QM eng = $(f_2/atoms)'" "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" +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) = 4.461 | 4.461 | 4.461 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 1.44 -6.7733681 -6.2353173 -6.2353173 -6.2353173 -6.2353173 + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 +Loop time of 0.276735 on 1 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7579933325734575789 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41840219542566597921 -0.48020228608206266818 -0.33571704057969975477 -0.43928725961523629184 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 +Loop time of 0.276667 on 1 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7528640103266583949 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.40524505957306500292 -0.515245777483180456 -0.27940441114041408843 -0.42108499009560135251 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 + 300 0.75219392 -5.7527975 -0.41843911 -0.24280603 -0.42189159 -0.59061972 +Loop time of 0.278602 on 1 procs for 100 steps with 500 atoms + +Performance: 155060.058 tau/day, 358.935 timesteps/s +26.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.049067 | 0.049067 | 0.049067 | 0.0 | 17.61 +Neigh | 0.01894 | 0.01894 | 0.01894 | 0.0 | 6.80 +Comm | 0.0026936 | 0.0026936 | 0.0026936 | 0.0 | 0.97 +Output | 0.002919 | 0.002919 | 0.002919 | 0.0 | 1.05 +Modify | 0.20406 | 0.20406 | 0.20406 | 0.0 | 73.24 +Other | | 0.0009253 | | | 0.33 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1898 ave 1898 max 1898 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 18744 ave 18744 max 18744 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 18744 +Ave neighs/atom = 37.488 +Neighbor list builds = 31 +Dangerous builds = 0 +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7527974697327088904 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41843911315518900196 -0.24280603320322050043 -0.4218915869116203754 -0.59061971935072643536 +Total wall time: 0:00:01 diff --git a/examples/mdi/log.17Jun22.snapshot.driver.tcp.3 b/examples/mdi/log.17Jun22.snapshot.driver.tcp.3 new file mode 100644 index 0000000000..554c942b73 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.driver.tcp.3 @@ -0,0 +1,105 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI driver script + +units lj +atom_style atomic + +read_data data.snapshot +Reading data file ... + orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) + 1 by 1 by 3 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities + read_data CPU = 0.005 seconds + +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 + +fix 1 all nve + +fix 2 all mdi/qm add no every 100 virial yes + +compute 1 all pressure NULL virial +variable evirial equal (f_2[1]+f_2[2]+f_2[3])/3 + +thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] + +thermo 100 + +dump 1 all custom 100 dump.snapshot.driver id type x y z f_2[1] f_2[2] f_2[3] +dump_modify 1 sort id + +run 300 pre no post no every 100 "print 'QM eng = $(f_2/atoms)'" "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" +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) = 4.417 | 4.422 | 4.425 Mbytes + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 0 1.44 -6.7733681 -6.2353173 -6.2353173 -6.2353173 -6.2353173 + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 +Loop time of 0.271725 on 3 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.7579933325734558025 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41840219542566797761 -0.4802022860820577832 -0.33571704057970208623 -0.43928725961524273114 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 +Loop time of 0.275711 on 3 procs for 100 steps with 500 atoms + +print 'QM eng = $(f_2/atoms)' +QM eng = -5.752864010326673494 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.40524505957305401171 -0.51524577748319133619 -0.27940441114042008364 -0.4210849900955495051 + Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] + 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 + 300 0.75219392 -5.7527975 -0.41843911 -0.24280603 -0.42189159 -0.59061972 +Loop time of 0.27674 on 3 procs for 100 steps with 500 atoms + +Performance: 156103.145 tau/day, 361.350 timesteps/s +71.1% CPU use with 3 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0086137 | 0.01236 | 0.019756 | 4.7 | 4.47 +Neigh | 0.003253 | 0.0047355 | 0.0075676 | 2.9 | 1.71 +Comm | 0.0065383 | 0.016521 | 0.021738 | 5.5 | 5.97 +Output | 0.0011823 | 0.0011972 | 0.0012111 | 0.0 | 0.43 +Modify | 0.24066 | 0.24076 | 0.24093 | 0.0 | 87.00 +Other | | 0.001171 | | | 0.42 + +Nlocal: 166.667 ave 175 max 157 min +Histogram: 1 0 0 0 0 0 1 0 0 1 +Nghost: 1254.33 ave 1264 max 1246 min +Histogram: 1 0 0 1 0 0 0 0 0 1 +Neighs: 6248 ave 6632 max 5774 min +Histogram: 1 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 18744 +Ave neighs/atom = 37.488 +Neighbor list builds = 31 +Dangerous builds = 0 +print 'QM eng = $(f_2/atoms)' +QM eng = -5.752797469732716884 +print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' +QM virial = -0.41843911315521897798 -0.24280603320323970729 -0.42189158691169792448 -0.590619719350719663 +Total wall time: 0:00:01 diff --git a/examples/mdi/log.17Jun22.snapshot.engine.mpi.1 b/examples/mdi/log.17Jun22.snapshot.engine.mpi.1 new file mode 100644 index 0000000000..1480d238f0 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.engine.mpi.1 @@ -0,0 +1,45 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 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 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +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 -5.7579933 0 -5.7579933 -0.4184022 + 2 0 -5.752864 0 -5.752864 -0.40524506 + 3 0 -5.7527975 0 -5.7527975 -0.41843911 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.engine.mpi.3 b/examples/mdi/log.17Jun22.snapshot.engine.mpi.3 new file mode 100644 index 0000000000..0be8b75f70 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.engine.mpi.3 @@ -0,0 +1,45 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 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 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +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 -5.7579933 0 -5.7579933 -0.4184022 + 2 0 -5.752864 0 -5.752864 -0.40524506 + 3 0 -5.7527975 0 -5.7527975 -0.41843911 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.engine.plugin.1 b/examples/mdi/log.17Jun22.snapshot.engine.plugin.1 new file mode 100644 index 0000000000..1480d238f0 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.engine.plugin.1 @@ -0,0 +1,45 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 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 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +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 -5.7579933 0 -5.7579933 -0.4184022 + 2 0 -5.752864 0 -5.752864 -0.40524506 + 3 0 -5.7527975 0 -5.7527975 -0.41843911 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.engine.plugin.3 b/examples/mdi/log.17Jun22.snapshot.engine.plugin.3 new file mode 100644 index 0000000000..d1344cccbd --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.engine.plugin.3 @@ -0,0 +1,45 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 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 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 3 MPI processor grid +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 -5.7579933 0 -5.7579933 -0.4184022 + 2 0 -5.752864 0 -5.752864 -0.40524506 + 3 0 -5.7527975 0 -5.7527975 -0.41843911 +Total wall time: 0:00:00 diff --git a/examples/mdi/log.17Jun22.snapshot.engine.tcp.1 b/examples/mdi/log.17Jun22.snapshot.engine.tcp.1 new file mode 100644 index 0000000000..4deaa0d0f1 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.engine.tcp.1 @@ -0,0 +1,45 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 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 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 1 by 1 MPI processor grid +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 -5.7579933 0 -5.7579933 -0.4184022 + 2 0 -5.752864 0 -5.752864 -0.40524506 + 3 0 -5.7527975 0 -5.7527975 -0.41843911 +Total wall time: 0:00:01 diff --git a/examples/mdi/log.17Jun22.snapshot.engine.tcp.4 b/examples/mdi/log.17Jun22.snapshot.engine.tcp.4 new file mode 100644 index 0000000000..2af1319e58 --- /dev/null +++ b/examples/mdi/log.17Jun22.snapshot.engine.tcp.4 @@ -0,0 +1,45 @@ +LAMMPS (2 Jun 2022) +# 3d Lennard-Jones melt - MDI engine script + +units lj +atom_style atomic + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011) + 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 + +mdi engine +delete_atoms group all +Deleted 0 atoms, new total = 0 + 1 by 2 by 2 MPI processor grid +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 -5.7579933 0 -5.7579933 -0.4184022 + 2 0 -5.752864 0 -5.752864 -0.40524506 + 3 0 -5.7527975 0 -5.7527975 -0.41843911 +Total wall time: 0:00:01