update fix mscg example

This commit is contained in:
Axel Kohlmeyer
2023-03-16 08:39:23 -04:00
parent 0e3dc6fefa
commit 5c5e7b7e48
14 changed files with 301 additions and 325 deletions

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@ -0,0 +1,105 @@
LAMMPS (8 Feb 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
units real
atom_style full
pair_style zero 10.0
read_data data.meoh
Reading data file ...
orthogonal box = (-20.6917 -20.6917 -20.6917) to (20.6917 20.6917 20.6917)
1 by 1 by 1 MPI processor grid
reading atoms ...
1000 atoms
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
special bonds CPU = 0.000 seconds
read_data CPU = 0.007 seconds
pair_coeff * *
thermo 1
thermo_style custom step
# Test 1a: range finder functionality
fix 1 all mscg 1 range on
rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz
WARNING: No fixes with time integration, atoms won't move (src/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 = 12
ghost atom cutoff = 12
binsize = 6, bins = 7 7 7
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.045 | 6.045 | 6.045 Mbytes
Step
0
250
500
750
1000
1250
1500
1750
2000
2250
2500
2750
3000
3250
3500
3750
4000
4250
4500
Loop time of 0.245891 on 1 procs for 19 steps with 1000 atoms
print "TEST_1a mscg range finder"
TEST_1a mscg range finder
unfix 1
# Test 1b: force matching functionality
fix 1 all mscg 1
rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 6.045 | 6.045 | 6.045 Mbytes
Step
0
250
500
750
1000
1250
1500
1750
2000
2250
2500
2750
3000
3250
3500
3750
4000
4250
4500
Loop time of 0.433986 on 1 procs for 19 steps with 1000 atoms
print "TEST_1b mscg force matching"
TEST_1b mscg force matching
print TEST_DONE
TEST_DONE
Total wall time: 0:00:00

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@ -1,145 +0,0 @@
LAMMPS (13 Apr 2017)
units real
atom_style full
pair_style zero 10.0
read_data data.meoh
orthogonal box = (-20.6917 -20.6917 -20.6917) to (20.6917 20.6917 20.6917)
1 by 1 by 1 MPI processor grid
reading atoms ...
1000 atoms
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
pair_coeff * *
thermo 1
thermo_style custom step
# Test 1a: range finder functionality
fix 1 all mscg 1 range on
rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6, bins = 7 7 7
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.794 | 5.794 | 5.794 Mbytes
Step
0
250
500
750
1000
1250
1500
1750
2000
2250
2500
2750
3000
3250
3500
3750
4000
4250
4500
Loop time of 0.581537 on 1 procs for 19 steps with 1000 atoms
Performance: 2.823 ns/day, 8.502 hours/ns, 32.672 timesteps/s
99.2% 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
Bond | 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 | | 0.5815 | | |100.00
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2934 ave 2934 max 2934 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 50654 ave 50654 max 50654 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 50654
Ave neighs/atom = 50.654
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
print "TEST_1a mscg range finder"
TEST_1a mscg range finder
unfix 1
# Test 1b: force matching functionality
fix 1 all mscg 1
rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz
Per MPI rank memory allocation (min/avg/max) = 5.794 | 5.794 | 5.794 Mbytes
Step
0
250
500
750
1000
1250
1500
1750
2000
2250
2500
2750
3000
3250
3500
3750
4000
4250
4500
Loop time of 0.841917 on 1 procs for 19 steps with 1000 atoms
Performance: 1.950 ns/day, 12.309 hours/ns, 22.568 timesteps/s
99.8% 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
Bond | 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 | | 0.8419 | | |100.00
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2934 ave 2934 max 2934 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 50654 ave 50654 max 50654 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 50654
Ave neighs/atom = 50.654
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
print "TEST_1b mscg force matching"
TEST_1b mscg force matching
print TEST_DONE
TEST_DONE
Total wall time: 0:00:01

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@ -0,0 +1,71 @@
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@ -0,0 +1,104 @@
# Header information on force file
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@ -0,0 +1,17 @@
fm_matrix_rows:3000; fm_matrix_columns:15;
Singular vector:
2.307693e+00
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View File

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View File

@ -1,82 +0,0 @@
# Header information on force file
1_1
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50 7.400000 -0.048742 -0.001640
51 7.500000 -0.048041 -0.012379
52 7.600000 -0.046538 -0.017682
53 7.700000 -0.044715 -0.018778
54 7.800000 -0.042902 -0.017480
55 7.900000 -0.041239 -0.015771
56 8.000000 -0.039682 -0.015380
57 8.100000 -0.038044 -0.017370
58 8.200000 -0.036082 -0.021879
59 8.300000 -0.033576 -0.028240
60 8.400000 -0.030401 -0.035257
61 8.500000 -0.026564 -0.041490
62 8.600000 -0.022213 -0.045532
63 8.700000 -0.017621 -0.046293
64 8.800000 -0.013143 -0.043275
65 8.900000 -0.009142 -0.036741
66 9.000000 -0.005926 -0.027589
67 9.100000 -0.003690 -0.017122
68 9.200000 -0.002494 -0.006811
69 9.300000 -0.002250 0.001942
70 9.400000 -0.002749 0.008041
71 9.500000 -0.003698 0.010927
72 9.600000 -0.004776 0.010636
73 9.700000 -0.005678 0.007417
74 9.800000 -0.006108 0.001175
75 9.900000 -0.005712 -0.009084
76 10.000000 -0.003967 -0.025822
77 10.100000 0.000000 -0.053522

View File

@ -1,2 +0,0 @@
n: 1 1 6 12 2.400000000000002e+00 1.010000000000000e+01
1.200460787805587e+03 2.169623423326193e+01 2.388396964379328e+01 -1.197754948555067e+01 6.472482422420378e+00 -1.483711824891365e+00 7.768139601662113e-01 -7.869494711740244e-01 4.830820182054661e-01 -1.892989444995645e-01 1.021275453070386e-01 -1.637649039972671e-01 5.570978712841167e-02 7.637188693695119e-03 -4.109175461195019e-03 -5.352186189455146e-02

View File

@ -1,18 +0,0 @@
fm_matrix_rows:3000; fm_matrix_columns:16;
Singular vector:
2.442317e+00
2.105009e+00
1.433251e+00
1.184602e+00
9.739627e-01
6.944898e-01
5.376709e-01
4.616070e-01
3.257062e-01
2.683729e-01
1.530153e-01
9.336288e-02
5.042150e-02
2.126912e-02
1.446682e-02
4.167763e-05

View File

@ -1 +0,0 @@
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