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lammps/examples/mscg/log.31Mar17.g++.1
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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
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1000
1250
1500
1750
2000
2250
2500
2750
3000
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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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