dated example files

2022-06-17 11:00:59 -06:00
parent 1f35065afc
commit db3363649a
73 changed files with 29906 additions and 23 deletions
--- a/examples/mdi/log.17Jun22.aimd.driver.tcp.3
+++ 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