Merge pull request #4228 from ndtrung81/regression-tests
Adding support for doing regression tests
This commit is contained in:
Axel Kohlmeyer
@ -96,6 +96,7 @@ Miscellaneous tools
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* :ref:`LAMMPS-GUI <lammps_gui>`
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* :ref:`LAMMPS magic patterns for file(1) <magic>`
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* :ref:`Offline build tool <offline>`
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* :ref:`Regression tester <regression>`
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* :ref:`singularity/apptainer <singularity_tool>`
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* :ref:`SWIG interface <swig>`
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* :ref:`valgrind <valgrind>`
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@ -991,6 +992,30 @@ README for more info on Pizza.py and how to use these scripts.
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----------
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.. _regression:
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Regression tester tool
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----------------------
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The regression-tests subdirectory contains a tool for performing
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regression tests with a given LAMMPS binary. The tool launches the
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LAMMPS binary with any given input script under one of the `examples`
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subdirectories, and compares the thermo output in the generated log file
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with those in the provided log file with the same number of processors
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ub the same subdirectory. If the differences between the actual and
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reference values are within specified tolerances, the test is considered
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passed. For each test batch, that is, a set of example input scripts,
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the mpirun command, the LAMMPS command line arguments, and the
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tolerances for individual thermo quantities can be specified in a
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configuration file in YAML format.
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The tool also reports if and how the run fails, and if a reference log file
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is missing. See the README file for more information.
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This tool was written by Trung Nguyen at U of Chicago (ndactrung at gmail.com).
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----------
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.. _replica:
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replica tool
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@ -2472,6 +2472,7 @@ ncol
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ncorr
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ncount
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nd
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ndactrung
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ndescriptors
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ndihedrals
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Ndihedraltype
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@ -1,219 +0,0 @@
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LAMMPS (4 May 2022)
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units lj
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dimension 3
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boundary f f f
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atom_style bpm/sphere
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special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0
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newton on off
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comm_modify vel yes cutoff 2.6
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lattice fcc 1.0
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Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
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region box block -25 15 -22 22 -22 22
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create_box 1 box bond/types 2 extra/bond/per/atom 20 extra/special/per/atom 50
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Created orthogonal box = (-39.685026 -34.922823 -34.922823) to (23.811016 34.922823 34.922823)
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1 by 2 by 2 MPI processor grid
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region disk cylinder x 0.0 0.0 20.0 -0.5 0.5
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create_atoms 1 region disk
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Created 7529 atoms
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using lattice units in orthogonal box = (-39.685026 -34.922823 -34.922823) to (23.811016 34.922823 34.922823)
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create_atoms CPU = 0.002 seconds
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group plate region disk
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7529 atoms in group plate
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region ball sphere 8.0 0.0 0.0 6.0
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create_atoms 1 region ball
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Created 3589 atoms
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using lattice units in orthogonal box = (-39.685026 -34.922823 -34.922823) to (23.811016 34.922823 34.922823)
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create_atoms CPU = 0.001 seconds
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group projectile region ball
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3589 atoms in group projectile
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displace_atoms all random 0.1 0.1 0.1 134598738
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Displacing atoms ...
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neighbor 1.0 bin
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pair_style gran/hooke/history 1.0 NULL 0.5 NULL 0.1 1
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pair_coeff 1 1
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fix 1 all nve/bpm/sphere
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create_bonds many plate plate 1 0.0 1.5
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Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2
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ghost atom cutoff = 2.6
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binsize = 1, bins = 64 70 70
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2 neighbor lists, perpetual/occasional/extra = 1 1 0
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(1) command create_bonds, occasional
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attributes: full, newton on
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pair build: full/bin
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stencil: full/bin/3d
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bin: standard
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(2) pair gran/hooke/history, perpetual
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attributes: half, newton on, size, history
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pair build: half/size/bin/newton
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stencil: half/bin/3d
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bin: standard
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Added 38559 bonds, new total = 38559
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 1 1
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special bond factors coul: 0 1 1
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15 = max # of 1-2 neighbors
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101 = max # of special neighbors
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special bonds CPU = 0.001 seconds
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create_bonds many projectile projectile 2 0.0 1.5
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Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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WARNING: Bonds are defined but no bond style is set (../force.cpp:192)
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WARNING: Likewise 1-2 special neighbor interactions != 1.0 (../force.cpp:194)
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Added 21869 bonds, new total = 60428
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 1 1
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special bond factors coul: 0 1 1
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16 = max # of 1-2 neighbors
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101 = max # of special neighbors
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special bonds CPU = 0.002 seconds
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neighbor 0.3 bin
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special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0
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bond_style bpm/rotational store/local brkbond 100 time id1 id2
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bond_coeff 1 1.0 0.2 0.02 0.02 0.05 0.01 0.01 0.01 0.1 0.2 0.002 0.002
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bond_coeff 2 1.0 0.2 0.02 0.02 0.20 0.04 0.04 0.04 0.1 0.2 0.002 0.002
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velocity projectile set -0.05 0.0 0.0
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compute nbond all nbond/atom
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compute tbond all reduce sum c_nbond
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timestep 0.05
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thermo_style custom step ke pe pxx pyy pzz c_tbond
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thermo 100
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thermo_modify lost ignore lost/bond ignore
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#dump 1 all custom 100 atomDump id radius x y z c_nbond
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dump 2 all local 100 brokenDump f_brkbond[1] f_brkbond[2] f_brkbond[3]
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dump_modify 2 header no
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run 7500
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Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 1.3
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ghost atom cutoff = 2.6
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binsize = 0.65, bins = 98 108 108
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair gran/hooke/history, perpetual
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attributes: half, newton on, size, history
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pair build: half/size/bin/newton
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stencil: half/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 33.22 | 33.22 | 33.22 Mbytes
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Step KinEng PotEng Pxx Pyy Pzz c_tbond
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0 0.00053238861 0 3.8217307e-05 -7.6534847e-14 1.9906102e-13 10.8703
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100 0.00053238861 0 3.8217307e-05 -4.2831948e-13 5.7428612e-13 10.8703
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200 0.00053238861 0 3.8217307e-05 -1.4067913e-12 1.4975493e-12 10.8703
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300 0.00053238861 0 3.8217307e-05 -8.77782e-13 3.8245851e-13 10.8703
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400 0.00053238861 0 3.8217307e-05 -8.5835238e-13 6.5448014e-13 10.8703
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500 0.00053093549 0 4.0340893e-05 4.501394e-07 5.3690512e-07 10.8703
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600 0.00051485902 0 6.6761034e-05 4.6258948e-06 5.2285428e-06 10.869221
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700 0.00049942978 0 9.5499005e-05 9.3031413e-07 4.5389354e-06 10.85501
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800 0.00049465262 0 5.6810167e-05 -5.5619903e-06 -1.6010295e-06 10.820651
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900 0.00048784775 0 1.5747004e-05 2.0522042e-05 2.5481542e-05 10.769563
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1000 0.00048345699 0 2.1159666e-05 1.2232747e-05 1.4767665e-05 10.730347
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1100 0.00047945073 0 5.2779833e-05 -2.6136504e-05 -2.7689007e-05 10.703184
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1200 0.00047512604 0 6.3234312e-05 -1.7082136e-05 -2.9178979e-05 10.686634
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1300 0.00047401428 0 2.5474717e-05 -7.4782876e-06 -1.9808965e-05 10.678
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1400 0.00047619121 0 2.5189461e-05 2.9476227e-06 -4.4149511e-06 10.671704
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1500 0.0004668728 0 5.8798861e-05 -2.6192143e-06 1.0805172e-06 10.666127
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1600 0.00045088371 0 5.8377694e-05 2.2911269e-06 4.339717e-06 10.66073
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1700 0.00044275099 0 4.0766018e-05 2.7748031e-05 2.8202527e-05 10.6458
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1800 0.0004424362 0 3.0460351e-05 2.9690484e-05 3.3464889e-05 10.620615
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1900 0.00043678957 0 3.809598e-05 2.4448755e-06 1.2651201e-05 10.603166
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2000 0.00042747562 0 4.2315209e-05 -7.6783024e-06 -3.3357359e-06 10.576003
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2100 0.0004214344 0 2.6171505e-05 5.5424035e-06 -4.1153085e-06 10.539845
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2200 0.00041712779 0 3.0796803e-05 1.1362383e-05 7.7103875e-07 10.49937
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2300 0.00041095769 0 4.141148e-05 1.4142023e-06 -1.0982633e-05 10.471668
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2400 0.00040883568 0 3.5835323e-05 -1.0216635e-05 -2.3669763e-05 10.45116
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2500 0.00040762685 0 2.879385e-05 -1.4074395e-05 -1.9314875e-05 10.437309
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2600 0.00040579873 0 2.771644e-05 -2.316844e-05 -2.2961097e-05 10.422378
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2700 0.00040340975 0 3.4482945e-05 -3.075929e-05 -2.3321344e-05 10.410505
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2800 0.00040170914 0 3.1147943e-05 -2.4329639e-05 -1.1787678e-05 10.400792
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2900 0.00040015113 0 2.3214992e-05 -1.8068374e-05 3.8127871e-06 10.393416
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3000 0.00040029253 0 2.7275906e-05 -7.0762689e-06 1.3782424e-05 10.385321
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3100 0.00040037329 0 2.962113e-05 -1.3795312e-06 5.3267315e-06 10.378485
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3200 0.00040142612 0 2.86096e-05 4.4289601e-06 -3.3950404e-06 10.373988
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3300 0.00040105092 0 2.5423615e-05 9.5689359e-06 -2.5296344e-06 10.370031
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3400 0.00039950673 0 2.6405258e-05 9.5776239e-06 -7.3789982e-07 10.364274
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3500 0.00039715236 0 3.115696e-05 1.0986224e-05 6.6898207e-06 10.360496
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3600 0.00039446552 0 2.8426837e-05 9.6296098e-06 1.5057875e-05 10.353121
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3700 0.00039263296 0 2.567768e-05 6.347291e-06 2.4842157e-05 10.346645
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3800 0.00039061341 0 2.7635193e-05 5.0165135e-06 2.5989901e-05 10.341069
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3900 0.00038985051 0 2.8639932e-05 1.056365e-05 2.4463803e-05 10.329196
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4000 0.00038815347 0 2.6613146e-05 2.0316396e-05 2.1434368e-05 10.318043
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4100 0.00038651302 0 2.4759493e-05 1.9632349e-05 1.3524912e-05 10.311027
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4200 0.00038565809 0 2.5290845e-05 1.9908233e-05 8.3895516e-06 10.299155
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4300 0.0003847255 0 2.6461182e-05 1.9385332e-05 5.664874e-06 10.292319
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4400 0.0003844421 0 2.4464435e-05 1.4675545e-05 6.8223863e-06 10.286203
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4500 0.0003842788 0 2.3080348e-05 7.1469159e-06 6.8395849e-06 10.278287
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4600 0.00038365139 0 2.4937615e-05 2.3854793e-06 4.6100509e-06 10.270732
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4700 0.00038271503 0 2.431281e-05 -3.127707e-06 3.8840673e-07 10.264796
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4800 0.00038233688 0 2.3727372e-05 -3.9575833e-06 1.5658614e-06 10.25742
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4900 0.00038223496 0 2.3842519e-05 2.6005447e-06 4.5031882e-06 10.246987
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5000 0.00038219402 0 2.4705111e-05 8.2018492e-06 4.0121467e-06 10.240511
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5100 0.00038195153 0 2.5112089e-05 9.1687723e-06 3.3825795e-06 10.236014
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5200 0.00038170903 0 2.4166312e-05 4.6680528e-06 3.0359762e-06 10.232236
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5300 0.00038194303 0 2.4293657e-05 3.067111e-06 2.1353614e-06 10.230617
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5400 0.00038147407 0 2.472142e-05 5.2915485e-06 -1.7472423e-06 10.230098
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5500 0.00038156894 0 2.4839317e-05 6.6216457e-06 -2.7544087e-06 10.227759
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5600 0.00038169434 0 2.4600407e-05 3.8679618e-06 1.2622251e-07 10.2256
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5700 0.00038219734 0 2.4459589e-05 2.0025919e-07 -1.1917672e-08 10.223621
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5800 0.00038268758 0 2.4768428e-05 8.7913744e-07 -1.4000329e-06 10.222902
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5900 0.00038300658 0 2.4827866e-05 3.6621944e-06 -2.2178729e-07 10.222182
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6000 0.00038250316 0 2.4309432e-05 4.3755483e-06 2.2736019e-06 10.221123
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6100 0.0003821526 0 2.4396115e-05 3.3855804e-06 4.4742551e-06 10.219503
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6200 0.00038185711 0 2.4795348e-05 1.7569948e-06 4.3229904e-06 10.219503
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6300 0.00038197679 0 2.4817115e-05 1.237731e-07 3.9285574e-06 10.218604
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6400 0.00038232311 0 2.4723664e-05 -8.7946112e-07 2.6215619e-06 10.217884
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6500 0.00038255543 0 2.4821878e-05 -4.8948257e-07 3.9392146e-07 10.217704
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6600 0.00038251887 0 2.4923895e-05 -1.1107041e-07 -8.3900047e-07 10.217344
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6700 0.00038177389 0 2.4664007e-05 -6.4474733e-07 -2.1004826e-06 10.218084
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6800 0.00038096291 0 2.4262293e-05 -1.7159941e-06 -2.8149643e-06 10.218103
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6900 0.00038090601 0 2.4179172e-05 -2.2622259e-06 -2.1268271e-06 10.217024
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7000 0.00038088094 0 2.4363443e-05 -2.4652531e-06 -8.209416e-07 10.215944
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7100 0.00038094624 0 2.5119358e-05 -1.5432706e-06 1.1465135e-06 10.214684
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7200 0.00038168738 0 2.5565338e-05 -1.4052753e-07 3.3146851e-06 10.212705
|
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7300 0.00038200854 0 2.5436565e-05 4.353807e-07 3.3504276e-06 10.212345
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7400 0.00038187543 0 2.4764819e-05 6.7297502e-07 1.5923471e-06 10.213084
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7500 0.00038165297 0 2.4015684e-05 7.8657712e-07 1.0138435e-06 10.214742
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Loop time of 32.2292 on 4 procs for 7500 steps with 11111 atoms
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Performance: 1005300.744 tau/day, 232.709 timesteps/s
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96.2% CPU use with 4 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.29763 | 0.30464 | 0.31393 | 1.1 | 0.95
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Bond | 25.936 | 26.533 | 27.431 | 11.7 | 82.33
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Neigh | 0.60911 | 0.63557 | 0.66475 | 2.8 | 1.97
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Comm | 1.7247 | 2.7138 | 3.3823 | 40.5 | 8.42
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Output | 0.020408 | 0.020935 | 0.02227 | 0.5 | 0.06
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Modify | 1.8299 | 1.8724 | 1.9325 | 2.9 | 5.81
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Other | | 0.1491 | | | 0.46
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Nlocal: 2777.75 ave 2887 max 2682 min
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Histogram: 1 0 0 0 2 0 0 0 0 1
|
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Nghost: 1152.5 ave 1189 max 1125 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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Neighs: 11515.5 ave 12520 max 10831 min
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Histogram: 1 1 0 0 1 0 0 0 0 1
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Total # of neighbors = 46062
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Ave neighs/atom = 4.1456215
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Ave special neighs/atom = 10.214742
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Neighbor list builds = 408
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Dangerous builds = 0
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Total wall time: 0:00:32
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@ -40,6 +40,7 @@ phonon post-process output of the fix phonon command
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polybond Python tool for programmable polymer bonding
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pymol_asphere convert LAMMPS output of ellipsoids to PyMol format
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python Python scripts for post-processing LAMMPS output
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regression-tests Python script to run regression tests using the example input
|
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replica tool to reorder LAMMPS replica trajectories according to temperature
|
||||
singularity Singularity container descriptions suitable for LAMMPS development
|
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smd convert Smooth Mach Dynamics triangles to VTK
|
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|
||||
123
tools/regression-tests/README
Normal file
123
tools/regression-tests/README
Normal file
@ -0,0 +1,123 @@
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The script `run_tests.py` in this folder is used to perform regression tests
|
||||
using in-place example scripts.
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What this single script does is to launch the selected LAMMPS binary
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using a testing configuration defined in a `.yaml` file (e.g., `config.yaml`)
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||||
for the set of input scripts inside the given `examples/` subfolders,
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and compare the output thermo with that in the existing log file with the same number of procs.
|
||||
If there are multiple log files with the same input script (e.g., `log.melt.*.g++.1` and `log.melt.*.g++.4`),
|
||||
the one with the highest number of procs is chosen.
|
||||
|
||||
The output includes the number of passed and failed tests and
|
||||
an `output.xml` file in the JUnit XML format for downstream reporting.
|
||||
The output and error of any crashed runs are logged.
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||||
|
||||
A test with an input script is considered passed when the given LAMMPS binary produces
|
||||
thermo output quantities consistent with those in the reference log file
|
||||
within the specified tolerances in the test configuration `config.yaml` file.
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||||
|
||||
With the current features, users can:
|
||||
|
||||
+ specify which LAMMPS binary version to test (e.g., the version from a commit, or those from `lammps-testing`)
|
||||
+ specify the examples subfolders (thus the reference log files) seperately (e.g. from other LAMMPS versions or commits)
|
||||
+ specify tolerances for individual quantities for any input script to override the global values
|
||||
+ launch tests with `mpirun` with all supported command line features (multiple procs, multiple paritions, and suffices)
|
||||
+ skip certain input files if not interested, or no reference log file exists
|
||||
+ simplify the main LAMMPS builds, as long as a LAMMPS binary is available
|
||||
|
||||
Limitations:
|
||||
|
||||
- input scripts use thermo style multi (e.g., examples/peptide) do not work with the expected thermo output format
|
||||
- input scripts that require partition runs (e.g. examples/neb) need a separate config file, e.g. "args: --partition 2x1"
|
||||
- testing accelerator packages (GPU, INTEL, KOKKOS, OPENMP) need separate config files, "args: -sf omp -pk omp 4"
|
||||
|
||||
TODO:
|
||||
|
||||
+ keep track of the testing progress to resume the testing from the last checkpoint
|
||||
+ distribute the input list across multiple processes via multiprocessing, or
|
||||
split the list of input scripts into separate runs (there are 800+ input script under the top-level examples)
|
||||
+ be able to be invoked from run_tests in the lammps-testing infrastruture
|
||||
|
||||
|
||||
The following Python packages need to be installed into an activated environment:
|
||||
|
||||
python3 -m venv testing-env
|
||||
source testing-env/bin/activate
|
||||
pip install numpy pyyaml junit_xml
|
||||
|
||||
|
||||
Example uses:
|
||||
|
||||
1) Simple use (using the provided tools/regression-tests/config.yaml and the examples/ folder at the top level)
|
||||
python3 run_tests.py --lmp-bin=/path/to/lmp_binary
|
||||
|
||||
2) Use a custom testing configuration
|
||||
python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml
|
||||
|
||||
3) Specify a list of example folders
|
||||
python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml \
|
||||
--example-folders="/path/to/examples/folder1;/path/to/examples/folder2"
|
||||
|
||||
The example folders can also be loaded from a text file list_subfolders1.txt:
|
||||
python3 run_tests.py --lmp-bin=/path/to/lmp_binary --config-file=/path/to/config/file/config.yaml \
|
||||
--list-input=list_subfolders1.txt --output-file=output1.txt --progress-file=progress1.yaml \
|
||||
--log-file=run1.log
|
||||
|
||||
4) Test a LAMMPS binary with the whole top-level /examples folder in a LAMMPS source tree
|
||||
python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples
|
||||
|
||||
5) Analyze (dry run) the LAMMPS binary annd whole top-level /examples folder in a LAMMPS source tree
|
||||
and generate separate input lists for 8 workers:
|
||||
python3 run_tests.py --lmp-bin=/path/to/lmp_binary --examples-top-level=/path/to/lammps/examples \
|
||||
--dry-run --num-workers=8
|
||||
|
||||
This is used for splitting the subfolders into separate input lists and launching different instances
|
||||
of run_tests.py simultaneously.
|
||||
|
||||
An example of the test configuration `config.yaml` is given as below.
|
||||
|
||||
---
|
||||
lmp_binary: ""
|
||||
nprocs: "4"
|
||||
args: "-cite none"
|
||||
mpiexec: "mpirun"
|
||||
mpiexec_numproc_flag: "-np"
|
||||
tolerance:
|
||||
PotEng:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
TotEng:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
Press:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
Temp:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
E_vdwl:
|
||||
abs: 1e-3
|
||||
rel: 1e-7
|
||||
overrides:
|
||||
in.rigid.tnr:
|
||||
Temp:
|
||||
abs: 1e-3
|
||||
rel: 1e-5
|
||||
Press:
|
||||
abs: 1e-2
|
||||
rel: 1e-4
|
||||
skip:
|
||||
[ in.rigid.poems3,
|
||||
in.rigid.poems4,
|
||||
in.rigid.poems5,
|
||||
]
|
||||
|
||||
nugget: 1.0
|
||||
epsilon: 1e-16
|
||||
|
||||
An example of the list of input scripts in a text file `list_subfolders1.txt`
|
||||
|
||||
/home/codes/lammps/examples/melt
|
||||
/home/codes/lammps/examples/body
|
||||
/home/codes/lammps/examples/PACKAGES/dielectric
|
||||
/home/codes/lammps/examples/PACKAGES/tally
|
||||
46
tools/regression-tests/config.yaml
Normal file
46
tools/regression-tests/config.yaml
Normal file
@ -0,0 +1,46 @@
|
||||
---
|
||||
lmp_binary: ""
|
||||
nprocs: "4"
|
||||
args: "-cite none"
|
||||
mpiexec: "mpirun"
|
||||
mpiexec_numproc_flag: "-np"
|
||||
tolerance:
|
||||
PotEng:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
TotEng:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
Press:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
Temp:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
E_vdwl:
|
||||
abs: 1e-3
|
||||
rel: 1e-7
|
||||
overrides:
|
||||
in.rigid.tnr:
|
||||
Temp:
|
||||
abs: 1e-3
|
||||
rel: 1e-5
|
||||
Press:
|
||||
abs: 1e-2
|
||||
rel: 1e-4
|
||||
skip:
|
||||
[ in.rigid.poems3,
|
||||
in.rigid.poems4,
|
||||
in.rigid.poems5,
|
||||
in.peptide,
|
||||
in.voronoi,
|
||||
in.voronoi.2d,
|
||||
in.voronoi.data,
|
||||
in.*_imd*,
|
||||
in.bucky-plus-cnt*,
|
||||
]
|
||||
|
||||
nugget: 1.0
|
||||
epsilon: 1e-16
|
||||
|
||||
|
||||
33
tools/regression-tests/config_gpu.yaml
Normal file
33
tools/regression-tests/config_gpu.yaml
Normal file
@ -0,0 +1,33 @@
|
||||
---
|
||||
lmp_binary: ""
|
||||
nprocs: "4"
|
||||
args: "-cite none -sf gpu -pk gpu 0"
|
||||
mpiexec: "mpirun"
|
||||
mpiexec_numproc_flag: "-np"
|
||||
tolerance:
|
||||
PotEng:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
TotEng:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
Press:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
Temp:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
E_vdwl:
|
||||
abs: 1e-3
|
||||
rel: 1e-7
|
||||
overrides:
|
||||
in.rigid.tnr:
|
||||
Temp:
|
||||
abs: 1e-3
|
||||
rel: 1e-5
|
||||
Press:
|
||||
abs: 1e-2
|
||||
rel: 1e-4
|
||||
|
||||
nugget: 1.0
|
||||
epsilon: 1e-16
|
||||
33
tools/regression-tests/config_kokkos.yaml
Normal file
33
tools/regression-tests/config_kokkos.yaml
Normal file
@ -0,0 +1,33 @@
|
||||
---
|
||||
lmp_binary: ""
|
||||
nprocs: "4"
|
||||
args: "-cite none -k on g 1 -sf kk -pk kokkos newton on neigh half"
|
||||
mpiexec: "mpirun"
|
||||
mpiexec_numproc_flag: "-np"
|
||||
tolerance:
|
||||
PotEng:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
TotEng:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
Press:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
Temp:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
E_vdwl:
|
||||
abs: 1e-3
|
||||
rel: 1e-7
|
||||
overrides:
|
||||
in.rigid.tnr:
|
||||
Temp:
|
||||
abs: 1e-3
|
||||
rel: 1e-5
|
||||
Press:
|
||||
abs: 1e-2
|
||||
rel: 1e-4
|
||||
|
||||
nugget: 1.0
|
||||
epsilon: 1e-16
|
||||
35
tools/regression-tests/config_valgrind.yaml
Normal file
35
tools/regression-tests/config_valgrind.yaml
Normal file
@ -0,0 +1,35 @@
|
||||
---
|
||||
lmp_binary: ""
|
||||
nprocs: "1"
|
||||
args: "-cite none"
|
||||
mpiexec: "mpirun valgrind --leak-check=full --show-leak-kinds=all --track-origins=yes"
|
||||
mpiexec_numproc_flag: "-np"
|
||||
tolerance:
|
||||
PotEng:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
TotEng:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
Press:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
Temp:
|
||||
abs: 1e-4
|
||||
rel: 1e-7
|
||||
E_vdwl:
|
||||
abs: 1e-3
|
||||
rel: 1e-7
|
||||
overrides:
|
||||
in.rigid.tnr:
|
||||
Temp:
|
||||
abs: 1e-3
|
||||
rel: 1e-5
|
||||
Press:
|
||||
abs: 1e-2
|
||||
rel: 1e-4
|
||||
|
||||
nugget: 1.0
|
||||
epsilon: 1e-16
|
||||
|
||||
|
||||
31
tools/regression-tests/in.lj
Normal file
31
tools/regression-tests/in.lj
Normal file
@ -0,0 +1,31 @@
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 20*$x
|
||||
variable yy equal 20*$y
|
||||
variable zz equal 20*$z
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
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 20 check no
|
||||
|
||||
fix 1 all nve
|
||||
#REG:ADD thermo 10
|
||||
#REG:ADD thermo_style yaml
|
||||
run 100
|
||||
1116
tools/regression-tests/run_tests.py
Normal file
1116
tools/regression-tests/run_tests.py
Normal file
File diff suppressed because it is too large
Load Diff
15
tools/regression-tests/thermo.in.lj.yaml
Normal file
15
tools/regression-tests/thermo.in.lj.yaml
Normal file
@ -0,0 +1,15 @@
|
||||
---
|
||||
keywords: ['Step', 'Temp', 'KinEng', 'PotEng', 'E_bond', 'E_angle', 'E_dihed', 'E_impro', 'E_vdwl', 'E_coul', 'E_long', 'Press', ]
|
||||
data:
|
||||
- [0, 1.44000000000001, 2.15993250000001, -6.77336805323422, 0, 0, 0, 0, -6.77336805323422, 0, 0, -5.01970725908556, ]
|
||||
- [10, 1.12539487029313, 1.68803955255514, -6.30005271976029, 0, 0, 0, 0, -6.30005271976029, 0, 0, -2.55968522600129, ]
|
||||
- [20, 0.625793798302192, 0.938661363368992, -5.55655653922756, 0, 0, 0, 0, -5.55655653922756, 0, 0, 0.973517658007722, ]
|
||||
- [30, 0.745927295413064, 1.11885597777762, -5.73951278150759, 0, 0, 0, 0, -5.73951278150759, 0, 0, 0.339284096694852, ]
|
||||
- [40, 0.731026217827733, 1.09650505988764, -5.71764564663628, 0, 0, 0, 0, -5.71764564663628, 0, 0, 0.388973418756238, ]
|
||||
- [50, 0.740091517740786, 1.11010258482128, -5.73150426762886, 0, 0, 0, 0, -5.73150426762886, 0, 0, 0.335273324523691, ]
|
||||
- [60, 0.750500641591031, 1.12571578266897, -5.74713299283555, 0, 0, 0, 0, -5.74713299283555, 0, 0, 0.26343139026926, ]
|
||||
- [70, 0.755436366857812, 1.13311913920702, -5.75480059117447, 0, 0, 0, 0, -5.75480059117447, 0, 0, 0.224276619217515, ]
|
||||
- [80, 0.759974280364828, 1.13992579675285, -5.76187162670983, 0, 0, 0, 0, -5.76187162670983, 0, 0, 0.191626237124102, ]
|
||||
- [90, 0.760464250735042, 1.14066072934081, -5.76280209529731, 0, 0, 0, 0, -5.76280209529731, 0, 0, 0.189478083345243, ]
|
||||
- [100, 0.757453103239936, 1.13614414924569, -5.75850548601596, 0, 0, 0, 0, -5.75850548601596, 0, 0, 0.207261053624723, ]
|
||||
...
|
||||
Reference in New Issue
Block a user