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update log files for meam examples

This commit is contained in:
Axel Kohlmeyer 2018-11-29 12:47:15 -05:00
parent 41e24f6e8b
commit d67dad9d67
11 changed files with 253 additions and 435 deletions
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3
examples/meam/Ni.meam
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# DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Unknown
rc = 4.0
delr = 0.1

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examples/meam/Ni.meam Symbolic link
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../../potentials/Ni.meam

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examples/meam/SiC.meam
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# DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Unknown
lattce(1,2) = 'dia'
Ec(1,2) = 6.4325
alpha(1,2) = 4.37
re(1,2) = 1.8878
rho0(2) = 2.25
rc = 4.0
delr = 0.1
Cmax(1,2,1) = 4.0
Cmax(1,2,2) = 4.0
Cmax(2,2,1) = 4.0
Cmax(1,1,2) = 4.0

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examples/meam/SiC.meam Symbolic link
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../../potentials/SiC.meam

178
examples/meam/library.meam
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@ -1,178 +0,0 @@
# DATE: 2012-06-29 DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992)
# meam data from vax files fcc,bcc,dia 11/4/92
# elt lat z ielement atwt
# alpha b0 b1 b2 b3 alat esub asub
# t0 t1 t2 t3 rozero ibar
'AlS' 'fcc' 12. 13 26.9815
4.64 2.04 3.00 6.0 1.50 4.05 3.353 1.07
1.0 +4.50 -2.30 8.01 1.0 -5
'SiS' 'dia' 4. 14 28.086
4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.
1.0 2.05 4.47 -1.80 2.2 -5
'MgS' 'hcp' 12. 12 24.305
5.52 4.0 3.0 0.2 1.2 3.194 1.51 0.80
1.0 10.04 9.49 -4.3 0.63 -5
'CuS' 'fcc' 12. 29 63.54
5.11 3.634 2.20 6 2.20 3.62 3.54 1.07
1.0 4.91 2.49 2.95 1.10 -5
'FeS' 'bcc' 8 26 55.847
5.0270 3.500 2 1.00 1 2.851 4.28 0.5550
1 -1.6 12.5 -1.40 1.0 -5
'Sn5' 'dia' 4. 50 118.
5.09 5.00 16.0 04.0 5.0 6.483 3.14 1.00
1.0 2.00 5.756 -0.30 1. 0
'Sn' 'dia' 4. 50 118.
5.09 5.42 8.0 5.0 6.0 6.483 3.14 1.12
1.0 3.0 5.707 +0.30 1. 0
'Cu' 'fcc' 12. 29 63.54
5.10570729 3.634 2.20 6 2.20 3.62 3.54 1.07
1.0 3.13803254 2.49438711 2.95269237 1. 0
'Ag' 'fcc' 12. 47 107.870
5.89222008 4.456 2.20 6 2.20 4.08 2.85 1.06
1.0 5.54097609 2.45015783 1.28843988 1. 0
'Au' 'fcc' 12. 79 196.967
6.34090112 5.449 2.20 6 2.20 4.07 3.93 1.04
1.0 1.58956328 1.50776392 2.60609758 1. 0
'Ni1' 'fcc' 12. 28 58.71
4.99 2.45 2.20 6 2.20 3.52 4.45 1.10
1.0 3.57 1.60 3.70 1.0 0
'Ni2' 'fcc' 12. 28 58.71
4.99 2.45 2.20 6 2.20 3.52 4.45 1.10
1.0 3.57 1.60 3.70 1.0 3
'Ni3' 'fcc' 12. 28 58.71
4.99 2.45 1.50 6 1.50 3.52 4.45 1.10
1.0 3.57 1.60 3.70 1.0 3
'Ni4' 'fcc' 12. 28 58.71
4.99 2.45 1.50 6 1.50 3.52 4.45 1.10
1.0 3.57 1.60 3.70 1.0 0
'Ni' 'fcc' 12. 28 58.71
4.99 2.64 1.50 4.50 1.50 3.52 4.45 1.10
1.0 1.692 4.987 3.683 1.0 1
'Nix' 'fcc' 12. 28 58.71
4.99 2.64 1.50 4.50 1.50 3.52 4.45 1.10
1.0 0.00 0.000 3.683 1.0 1
'Ni' 'fcc' 12. 28 58.71
4.99 3.25 0.80 4 1.50 3.52 4.45 1.07
1.0 -4.052 13.14 3.786 1.0 1
'Pd' 'fcc' 12. 46 106.4
6.43230473 4.975 2.20 6 2.20 3.89 3.91 1.01
1.0 2.33573516 1.38343023 4.47989049 1. 0
'Pt' 'fcc' 12. 78 195.09
6.44221724 4.673 2.20 6 2.20 3.92 5.77 1.04
1.0 2.73335406 -1.3759593 3.29322278 1. 0
'Al' 'fcc' 12. 13 26.9815
4.61 2.21 2.20 6.0 2.20 4.05 3.58 1.07
1.0 -1.78 -2.21 8.01 0.6 0
'Al' 'fcc' 12. 13 26.9815
4.69 1.56 4.00 5.5 0.60 4.05 3.36 1.09
1.0 -0.251 -3.450 8.298 0.6 1
'Al' 'fcc' 12. 13 26.9815
4.69 1.58 1.00 6.0 0.60 4.05 3.36 1.09
1.0 -0.808 -2.614 8.298 0.6 1
'Pb' 'fcc' 12. 82 207.19
6.0564428 5.306 2.20 6 2.20 4.95 2.04 1.01
1.0 2.74022352 3.06323991 1.2 1. 0
'Rh' 'fcc' 12. 45 102.905
6.0045385 1.131 1.00 2 1.00 3.8 5.75 1.05
1.0 2.9900 4.60231784 4.8 1. 0
'Ir' 'fcc' 12. 77 192.2
6.52315787 1.13 1.00 2 1.00 3.84 6.93 1.05
1.0 1.50000 8.09942666 4.8 1. 0
'Li' 'bcc' 8. 3 6.939
2.97244804 1.425 1.00 1.00169907 1.00 3.509 1.65 0.87
1.0 0.26395017 0.44431129 -0.2 1. 0
'Na' 'bcc' 8. 11 22.9898
3.64280541 2.313 1.00 1.00173951 1.00 4.291 1.13 0.9
1.0 3.55398839 0.68807569 -0.2 1. 0
'K' 'bcc' 8. 19 39.102
3.90128376 2.687 1.00 1.00186667 1.00 5.344 0.94 0.92
1.0 5.09756981 0.69413264 -0.2 1. 0
'V' 'bcc' 8. 23 50.942
4.83265262 4.113 1.00 1.00095022 1.00 3.04 5.3 1
1.0 4.20161301 4.09946561 -1 1. 0
'Nb' 'bcc' 8. 41 92.906
4.79306197 4.374 1.00 1.00101441 1.00 3.301 7.47 1
1.0 3.75762849 3.82514598 -1 1. 0
'Ta' 'bcc' 8. 73 180.948
4.89528669 3.709 1.00 1.00099783 1.00 3.303 8.09 0.99
1.0 6.08617812 3.35255804 -2.9 1. 0
'Cr' 'bcc' 8. 24 51.996
5.12169218 3.224 1.00 1.00048646 1.00 2.885 4.1 0.94
1.0 -0.207535 12.2600006 -1.9 1. 0
'Mo' 'bcc' 8. 42 95.94
5.84872871 4.481 1.00 1.00065204 1.00 3.15 6.81 0.99
1.0 3.47727181 9.48582009 -2.9 1. 0
'W' 'bcc' 8. 74 183.85
5.62777409 3.978 1.00 1.00065894 1.00 3.165 8.66 0.98
1.0 3.16353338 8.24586928 -2.7 1. 0
'WL' 'bcc' 8 74 183.85
5.6831 6.54 1 1 1 3.1639 8.66 0.4
1 -0.6 0.3 -8.7 1 3
'Fe' 'bcc' 8. 26 55.847
5.07292627 2.935 1.00 1.00080073 1.00 2.866 4.29 0.89
1.0 5.13579244 4.12042448 -2.7 1. 0
'Si' 'dia' 4. 14 28.086
4.87 4.8 4.8 4.8 4.8 5.431 4.63 1.
1.0 3.30 5.105 -0.80 1. 1
'Si97' 'dia' 4. 14 28.086
4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.
1.0 3.13 4.47 -1.80 2.05 0
'Si92' 'dia' 4. 14 28.086
4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.
1.0 3.13 4.47 -1.80 2.35 0
'Six' 'dia' 4 14 28.086
4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.0
1.0 2.05 4.47 -1.8 2.05 0
'Sixb' 'dia' 4 14 28.086
4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.0
1.0 2.05 4.47 -1.8 2.5 0
'Mg' 'hcp' 12. 12 24.305
5.45 2.70 0.0 0.35 3.0 3.20 1.55 1.11
1.0 8.00 04.1 -02.0 1.0 0
'C' 'dia' 4. 6 12.0111
4.38 4.10 4.200 5.00 3.00 3.567 7.37 1.000
1.0 5.0 9.34 -1.00 2.25 1
'C' 'dia' 4. 6 12.0111
4.38 5.20 3.87 4.00 4.50 3.567 7.37 1.278
1.0 15. 2.09 -6.00 2.5 1
'C' 'dia' 4. 6 12.0111
4.38 4.50 4.00 3.50 4.80 3.567 7.37 1.00
1.0 10.5 1.54 -8.75 3.2 1
'C' 'dia' 4. 6 12.0111
4.38 3.30 2.80 1.50 3.20 3.567 7.37 1.00
1.0 10.3 1.54 -8.80 2.5 1
'C' 'dia' 4. 6 12.0111
4.38 4.60 3.45 4.00 4.20 3.567 7.37 1.061
1.0 15.0 1.74 -8.00 2.5 1
'C' 'dia' 4. 6 12.0111
4.38 4.50 4.00 3.50 4.80 3.567 7.37 1.00
1.0 10.5 1.54 -8.75 3.2 1
'h' 'dim' 1. 1 1.0079
2.96 2.70 3.5 3.4 3.4 0.74 2.235 2.27
1.0 0.19 0.00 0.00 20.00 0
'h' 'dim' 1. 1 1.0079
2.96 2.00 4.0 4.0 0.0 0.74 2.235 1.00
1.0 -0.60 -0.80 -0.0 01.0 1
'H' 'dim' 1. 1 1.0079
2.96 2.96 3.0 3.0 3.0 0.74 2.235 2.50
1.0 0.20 -0.10 0.0 0.5 0
'H' 'dim' 1. 1 1.0079
2.96 2.0 3.0 4.0 0.0 0.74 2.225 1.00
1.0 -0.5 -1.00 0.0 0.15 1
'H' 'dim' 1. 1 1.0079
2.96 2.00 2.0 2.0 2.0 0.74 2.235 1.00
1.0 -0.60 -0.80 -0.0 01.0 2
'Hni' 'dim' 1. 1 1.0079
2.96 2.96 3.0 3.0 3.0 0.74 2.235 2.50
1.0 0.2 -0.1 0.0 0.5 0
'Hni' 'dim' 1. 1 1.0079
2.96 2.96 3.0 2.0 3.0 0.74 2.235 36.4
1.0 0.2 6.0 0.0 22.8 0
'Vac' 'fcc' 12. 1 1.
0 0 0.0 0 0.0 1E+08 0 1
0 0 0 0 1. 0
'zz' 'zzz' 99. 1 1.
0 0 0.0 0 0.0 0. 0. 0.
0 0 0 0 1. 0

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examples/meam/library.meam Symbolic link
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../../potentials/library.meam

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examples/meam/log.19May17.meam.g++.1 → examples/meam/log.27Nov18.meam.g++.1
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LAMMPS (19 May 2017)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Test of MEAM potential for SiC system
@ -14,6 +14,7 @@ read_data data.meam
128 atoms
pair_style meam
WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51)
pair_coeff * * library.meam Si C SiC.meam Si C
Reading potential file library.meam with DATE: 2012-06-29
Reading potential file SiC.meam with DATE: 2007-06-11
@ -64,20 +65,20 @@ Step Temp E_pair E_mol TotEng Press
80 2126.0903 -671.43755 0 -636.53557 -97475.831
90 2065.755 -670.4349 0 -636.52338 -95858.837
100 2051.4553 -670.20799 0 -636.53122 -107068.9
Loop time of 0.0864418 on 1 procs for 100 steps with 128 atoms
Loop time of 0.0545483 on 1 procs for 100 steps with 128 atoms
Performance: 99.952 ns/day, 0.240 hours/ns, 1156.848 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 158.392 ns/day, 0.152 hours/ns, 1833.239 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.082592 | 0.082592 | 0.082592 | 0.0 | 95.55
Neigh | 0.0028124 | 0.0028124 | 0.0028124 | 0.0 | 3.25
Comm | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.57
Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.17
Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.29
Other | | 0.0001497 | | | 0.17
Pair | 0.050821 | 0.050821 | 0.050821 | 0.0 | 93.17
Neigh | 0.0026484 | 0.0026484 | 0.0026484 | 0.0 | 4.86
Comm | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 1.18
Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.21
Modify | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.39
Other | | 0.0001101 | | | 0.20
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

21
examples/meam/log.19May17.meam.g++.4 → examples/meam/log.27Nov18.meam.g++.4
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@ -1,4 +1,4 @@
LAMMPS (19 May 2017)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Test of MEAM potential for SiC system
@ -14,6 +14,7 @@ read_data data.meam
128 atoms
pair_style meam
WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51)
pair_coeff * * library.meam Si C SiC.meam Si C
Reading potential file library.meam with DATE: 2012-06-29
Reading potential file SiC.meam with DATE: 2007-06-11
@ -64,20 +65,20 @@ Step Temp E_pair E_mol TotEng Press
80 2126.0903 -671.43755 0 -636.53557 -97475.831
90 2065.755 -670.4349 0 -636.52338 -95858.837
100 2051.4553 -670.20799 0 -636.53122 -107068.9
Loop time of 0.0389078 on 4 procs for 100 steps with 128 atoms
Loop time of 0.023721 on 4 procs for 100 steps with 128 atoms
Performance: 222.063 ns/day, 0.108 hours/ns, 2570.177 timesteps/s
99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 364.234 ns/day, 0.066 hours/ns, 4215.667 timesteps/s
95.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.031958 | 0.033267 | 0.034691 | 0.6 | 85.50
Neigh | 0.00079155 | 0.00086409 | 0.00098801 | 0.0 | 2.22
Comm | 0.0025704 | 0.0041765 | 0.005573 | 1.9 | 10.73
Output | 0.0002749 | 0.00029588 | 0.00033569 | 0.0 | 0.76
Modify | 9.4891e-05 | 0.00010347 | 0.00011587 | 0.0 | 0.27
Other | | 0.000201 | | | 0.52
Pair | 0.019888 | 0.020242 | 0.020626 | 0.2 | 85.33
Neigh | 0.00071859 | 0.00076133 | 0.00082922 | 0.0 | 3.21
Comm | 0.0019681 | 0.0022618 | 0.002651 | 0.5 | 9.53
Output | 0.00018048 | 0.0002225 | 0.00034213 | 0.0 | 0.94
Modify | 8.2016e-05 | 8.6308e-05 | 9.203e-05 | 0.0 | 0.36
Other | | 0.000147 | | | 0.62
Nlocal: 32 ave 36 max 30 min
Histogram: 1 2 0 0 0 0 0 0 0 1

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examples/meam/log.19May17.meam.shear.g++.1 → examples/meam/log.27Nov18.meam.shear.g++.1
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@ -1,4 +1,4 @@
LAMMPS (19 May 2017)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 3d metal shear simulation
@ -17,8 +17,10 @@ lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
Time spent = 0.0007267 secs
pair_style meam
WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51)
pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
Reading potential file library.meam with DATE: 2012-06-29
Reading potential file Ni.meam with DATE: 2007-06-11
@ -63,7 +65,7 @@ fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489)
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
timestep 0.001
run 100
@ -91,20 +93,20 @@ Step Temp E_pair E_mol TotEng Press Volume
50 300 -8149.7654 0 -8096.1353 10633.141 19684.382
75 304.80657 -8163.4557 0 -8108.9665 7045.457 19759.745
100 300 -8173.6884 0 -8120.0584 5952.521 19886.589
Loop time of 1.58103 on 1 procs for 100 steps with 1912 atoms
Loop time of 0.894544 on 1 procs for 100 steps with 1912 atoms
Performance: 5.465 ns/day, 4.392 hours/ns, 63.250 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 9.659 ns/day, 2.485 hours/ns, 111.789 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.5561 | 1.5561 | 1.5561 | 0.0 | 98.42
Neigh | 0.018544 | 0.018544 | 0.018544 | 0.0 | 1.17
Comm | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.09
Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01
Modify | 0.0038245 | 0.0038245 | 0.0038245 | 0.0 | 0.24
Other | | 0.001096 | | | 0.07
Pair | 0.87012 | 0.87012 | 0.87012 | 0.0 | 97.27
Neigh | 0.01798 | 0.01798 | 0.01798 | 0.0 | 2.01
Comm | 0.0016143 | 0.0016143 | 0.0016143 | 0.0 | 0.18
Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01
Modify | 0.0035381 | 0.0035381 | 0.0035381 | 0.0 | 0.40
Other | | 0.001176 | | | 0.13
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -139,7 +141,7 @@ fix_modify 3 temp new2d
thermo 100
thermo_modify temp new2d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489)
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
reset_timestep 0
run 3000
@ -156,52 +158,52 @@ Step Temp E_pair E_mol TotEng Press Volume
800 300 -8139.1821 0 -8103.4288 3628.3957 20509.519
900 305.03425 -8126.7734 0 -8090.4201 5316.2206 20638.992
1000 304.00321 -8112.1616 0 -8075.9311 7441.9638 20767.243
1100 304.14047 -8096.5041 0 -8060.2573 9646.6976 20888.167
1200 302.78457 -8080.5931 0 -8044.5079 11516.209 20995.917
1300 308.67054 -8061.6724 0 -8024.8857 11496.479 21130.013
1400 309.8301 -8046.27 0 -8009.3452 12926.835 21247.271
1500 300 -8035.0321 0 -7999.2788 15346.455 21370.637
1600 300 -8030.6657 0 -7994.9123 14802.869 21496.446
1700 300 -8024.5251 0 -7988.7718 13176.923 21611.262
1800 300 -8022.9963 0 -7987.243 10260.665 21741.956
1900 300 -8028.0522 0 -7992.2988 6955.1367 21867.765
2000 300 -8037.2708 0 -8001.5175 3520.3749 21987.467
2100 300 -8035.9945 0 -8000.2412 3237.6121 22109.611
2200 300 -8036.1882 0 -8000.4348 4295.1386 22223.205
2300 300 -8032.7689 0 -7997.0155 6231.2346 22355.121
2400 300 -8034.6621 0 -7998.9088 8585.3799 22468.716
2500 300 -8031.7774 0 -7996.0241 11627.871 22587.196
2600 300 -8024.032 0 -7988.2786 16254.69 22716.669
2700 308.64215 -8017.407 0 -7980.6237 18440.226 22835.149
2800 300 -8015.7348 0 -7979.9814 17601.716 22957.293
2900 305.82558 -8013.7448 0 -7977.2972 14123.494 23089.209
3000 300 -8011.0289 0 -7975.2755 9957.2884 23205.247
Loop time of 51.9315 on 1 procs for 3000 steps with 1912 atoms
1100 304.14041 -8096.5041 0 -8060.2573 9646.6972 20888.167
1200 302.78454 -8080.5931 0 -8044.5079 11516.208 20995.917
1300 308.67064 -8061.6724 0 -8024.8857 11496.471 21130.013
1400 309.82994 -8046.27 0 -8009.3451 12926.819 21247.271
1500 300 -8035.0317 0 -7999.2784 15346.797 21370.637
1600 300 -8030.6636 0 -7994.9102 14803.43 21496.446
1700 300 -8024.4819 0 -7988.7286 13175.257 21611.262
1800 300 -8022.8531 0 -7987.0998 10315.63 21743.178
1900 300 -8028.4095 0 -7992.6561 6882.0635 21855.551
2000 300 -8036.9005 0 -8001.1472 3508.9237 21983.802
2100 300 -8037.8224 0 -8002.0691 2724.0594 22112.054
2200 306.93248 -8035.3297 0 -7998.7501 4400.6008 22228.091
2300 306.24125 -8036.748 0 -8000.2508 6075.0546 22352.678
2400 300 -8038.8534 0 -8003.1 8701.8498 22465.051
2500 308.34129 -8034.0796 0 -7997.3322 10977.68 22600.632
2600 299.70072 -8028.8815 0 -7993.1638 15468.97 22715.447
2700 298.78276 -8019.1655 0 -7983.5572 18076.132 22844.921
2800 305.57845 -8014.3542 0 -7977.936 17573.035 22962.179
2900 300 -8015.7677 0 -7980.0144 13461.463 23087.988
3000 300 -8010.5908 0 -7974.8375 9333.4855 23199.139
Loop time of 29.4592 on 1 procs for 3000 steps with 1912 atoms
Performance: 4.991 ns/day, 4.808 hours/ns, 57.768 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 8.799 ns/day, 2.728 hours/ns, 101.836 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 50.918 | 50.918 | 50.918 | 0.0 | 98.05
Neigh | 0.81033 | 0.81033 | 0.81033 | 0.0 | 1.56
Comm | 0.047331 | 0.047331 | 0.047331 | 0.0 | 0.09
Output | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.00
Modify | 0.11889 | 0.11889 | 0.11889 | 0.0 | 0.23
Other | | 0.03606 | | | 0.07
Pair | 28.489 | 28.489 | 28.489 | 0.0 | 96.71
Neigh | 0.77356 | 0.77356 | 0.77356 | 0.0 | 2.63
Comm | 0.052517 | 0.052517 | 0.052517 | 0.0 | 0.18
Output | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.00
Modify | 0.10813 | 0.10813 | 0.10813 | 0.0 | 0.37
Other | | 0.03525 | | | 0.12
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1672 ave 1672 max 1672 min
Nghost: 1668 ave 1668 max 1668 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23557 ave 23557 max 23557 min
Neighs: 23391 ave 23391 max 23391 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 47114 ave 47114 max 47114 min
FullNghs: 46782 ave 46782 max 46782 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 47114
Ave neighs/atom = 24.6412
Neighbor list builds = 221
Total # of neighbors = 46782
Ave neighs/atom = 24.4676
Neighbor list builds = 219
Dangerous builds = 0
Total wall time: 0:00:53
Total wall time: 0:00:30

110
examples/meam/log.19May17.meam.shear.g++.4 → examples/meam/log.27Nov18.meam.shear.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (19 May 2017)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 3d metal shear simulation
@ -17,8 +17,10 @@ lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
Time spent = 0.000408649 secs
pair_style meam
WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51)
pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
Reading potential file library.meam with DATE: 2012-06-29
Reading potential file Ni.meam with DATE: 2007-06-11
@ -63,7 +65,7 @@ fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489)
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
timestep 0.001
run 100
@ -91,20 +93,20 @@ Step Temp E_pair E_mol TotEng Press Volume
50 300 -8150.0685 0 -8096.4384 10317.407 19685.743
75 307.76021 -8164.6669 0 -8109.6496 6289.7138 19757.814
100 300 -8176.5141 0 -8122.884 4162.2559 19873.327
Loop time of 0.482293 on 4 procs for 100 steps with 1912 atoms
Loop time of 0.263516 on 4 procs for 100 steps with 1912 atoms
Performance: 17.914 ns/day, 1.340 hours/ns, 207.343 timesteps/s
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 32.787 ns/day, 0.732 hours/ns, 379.483 timesteps/s
98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.44374 | 0.45604 | 0.46922 | 1.4 | 94.56
Neigh | 0.0047338 | 0.0049097 | 0.0051899 | 0.2 | 1.02
Comm | 0.0054841 | 0.019044 | 0.031472 | 6.9 | 3.95
Output | 0.00012755 | 0.00013644 | 0.00015831 | 0.0 | 0.03
Modify | 0.0011139 | 0.0011852 | 0.0012643 | 0.2 | 0.25
Other | | 0.0009753 | | | 0.20
Pair | 0.24401 | 0.2486 | 0.25128 | 0.6 | 94.34
Neigh | 0.0046518 | 0.0047416 | 0.0048261 | 0.1 | 1.80
Comm | 0.0054512 | 0.0082117 | 0.012793 | 3.1 | 3.12
Output | 0.00010562 | 0.00013095 | 0.00019932 | 0.0 | 0.05
Modify | 0.0010016 | 0.0010275 | 0.0010595 | 0.1 | 0.39
Other | | 0.0008045 | | | 0.31
Nlocal: 478 ave 492 max 465 min
Histogram: 2 0 0 0 0 0 0 0 1 1
@ -139,7 +141,7 @@ fix_modify 3 temp new2d
thermo 100
thermo_modify temp new2d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489)
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
reset_timestep 0
run 3000
@ -154,54 +156,54 @@ Step Temp E_pair E_mol TotEng Press Volume
600 304.23435 -8158.0946 0 -8121.8366 583.93595 20328.848
700 296.44479 -8149.7914 0 -8114.4618 1985.4155 20421.046
800 307.75738 -8139.1649 0 -8102.487 4319.078 20513.183
900 304.61422 -8126.9246 0 -8090.6214 6654.0963 20640.213
1000 300 -8113.8464 0 -8078.0931 7760.1239 20768.465
1100 300.17873 -8097.7469 0 -8061.9722 8438.126 20874.731
1200 306.01441 -8083.3367 0 -8046.8665 10835.586 20994.432
1300 300 -8067.022 0 -8031.2686 11216.067 21126.348
1400 300 -8053.223 0 -8017.4697 10570.206 21253.378
1500 300 -8043.4849 0 -8007.7315 11360.766 21375.523
1600 300 -8034.621 0 -7998.8676 11371.584 21498.889
1700 300 -8028.6783 0 -7992.925 9596.524 21613.705
1800 300 -8033.0818 0 -7997.3285 8767.2651 21743.178
1900 303.18912 -8035.194 0 -7999.0606 8059.9558 21859.215
2000 300 -8025.0327 0 -7989.2794 9305.7521 21980.138
2100 300 -8041.4626 0 -8005.7092 6623.8789 22108.39
2200 300 -8040.3133 0 -8004.5599 7512.9368 22225.648
2300 300 -8055.6567 0 -8019.9033 8281.354 22344.128
2400 304.05922 -8050.289 0 -8014.0518 11964.826 22476.044
2500 305.75646 -8037.0481 0 -8000.6087 16594.032 22595.746
2600 307.71105 -8031.2253 0 -7994.5529 18381.745 22708.119
2700 307.397 -8026.5338 0 -7989.8988 13944.653 22829.042
2800 309.3455 -8020.2305 0 -7983.3634 7037.4046 22954.851
2900 301.2859 -8010.4731 0 -7974.5665 3843.8972 23072.109
3000 303.29908 -8000.0395 0 -7963.8929 364.90172 23207.69
Loop time of 14.5278 on 4 procs for 3000 steps with 1912 atoms
900 304.61422 -8126.9246 0 -8090.6214 6654.0962 20640.213
1000 300 -8113.8464 0 -8078.0931 7760.1237 20768.465
1100 300.17873 -8097.7469 0 -8061.9722 8438.1259 20874.731
1200 306.01441 -8083.3367 0 -8046.8665 10835.588 20994.432
1300 300 -8067.022 0 -8031.2687 11216.061 21126.348
1400 300 -8053.223 0 -8017.4696 10570.211 21253.378
1500 300 -8043.4848 0 -8007.7314 11360.762 21375.523
1600 300 -8034.6201 0 -7998.8667 11371.282 21498.889
1700 300 -8028.6797 0 -7992.9263 9596.8454 21613.705
1800 300 -8033.0802 0 -7997.3268 8767.8176 21743.178
1900 303.23288 -8035.1821 0 -7999.0434 8065.2879 21859.215
2000 300 -8025.0795 0 -7989.3262 9321.8098 21980.138
2100 300 -8041.3621 0 -8005.6088 6674.2623 22108.39
2200 300 -8039.7261 0 -8003.9727 7548.8847 22225.648
2300 300 -8052.3497 0 -8016.5964 8936.4935 22352.678
2400 300 -8049.395 0 -8013.6416 12633.909 22476.044
2500 308.48099 -8039.9448 0 -8003.1807 16242.081 22593.303
2600 300 -8032.1953 0 -7996.442 18386.669 22722.776
2700 303.49413 -8027.6563 0 -7991.4865 14415.581 22829.042
2800 304.13476 -8017.3394 0 -7981.0933 7457.1076 22953.629
2900 300 -8010.3658 0 -7974.6124 2815.5155 23074.552
3000 309.49253 -7999.74 0 -7962.8553 756.7511 23210.132
Loop time of 8.57528 on 4 procs for 3000 steps with 1912 atoms
Performance: 17.842 ns/day, 1.345 hours/ns, 206.500 timesteps/s
99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 30.226 ns/day, 0.794 hours/ns, 349.843 timesteps/s
98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 13.872 | 13.929 | 13.998 | 1.4 | 95.88
Neigh | 0.20891 | 0.21114 | 0.21272 | 0.3 | 1.45
Comm | 0.25364 | 0.32377 | 0.37706 | 8.9 | 2.23
Output | 0.0011427 | 0.0012097 | 0.0013931 | 0.3 | 0.01
Modify | 0.033687 | 0.033991 | 0.034694 | 0.2 | 0.23
Other | | 0.02871 | | | 0.20
Pair | 8.0046 | 8.0451 | 8.1075 | 1.5 | 93.82
Neigh | 0.20142 | 0.20699 | 0.21469 | 1.2 | 2.41
Comm | 0.1972 | 0.2657 | 0.312 | 9.3 | 3.10
Output | 0.00087762 | 0.0015897 | 0.0037148 | 3.1 | 0.02
Modify | 0.030267 | 0.031624 | 0.032929 | 0.7 | 0.37
Other | | 0.02427 | | | 0.28
Nlocal: 478 ave 509 max 445 min
Nlocal: 478 ave 507 max 447 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost: 804 ave 845 max 759 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 5827 ave 6177 max 5496 min
Histogram: 1 0 0 1 0 1 0 0 0 1
FullNghs: 11654 ave 12330 max 11039 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Nghost: 799.75 ave 842 max 763 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Neighs: 5806.5 ave 6097 max 5507 min
Histogram: 1 0 1 0 0 0 0 1 0 1
FullNghs: 11613 ave 12159 max 11039 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Total # of neighbors = 46616
Ave neighs/atom = 24.3808
Neighbor list builds = 223
Total # of neighbors = 46452
Ave neighs/atom = 24.295
Neighbor list builds = 224
Dangerous builds = 0
Total wall time: 0:00:15
Total wall time: 0:00:08

20
examples/meam/log.19May17.meamc.g++.1 → examples/meam/log.27Nov18.meamc.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (19 May 2017)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Test of MEAM potential for SiC system
@ -64,20 +64,20 @@ Step Temp E_pair E_mol TotEng Press
80 2126.0903 -671.43755 0 -636.53557 -97475.832
90 2065.7549 -670.4349 0 -636.52338 -95858.836
100 2051.4553 -670.20799 0 -636.53122 -107068.89
Loop time of 0.0778153 on 1 procs for 100 steps with 128 atoms
Loop time of 0.0780671 on 1 procs for 100 steps with 128 atoms
Performance: 111.032 ns/day, 0.216 hours/ns, 1285.094 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 110.674 ns/day, 0.217 hours/ns, 1280.950 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.073801 | 0.073801 | 0.073801 | 0.0 | 94.84
Neigh | 0.0029731 | 0.0029731 | 0.0029731 | 0.0 | 3.82
Comm | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.61
Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.20
Modify | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.33
Other | | 0.0001504 | | | 0.19
Pair | 0.074199 | 0.074199 | 0.074199 | 0.0 | 95.05
Neigh | 0.0026548 | 0.0026548 | 0.0026548 | 0.0 | 3.40
Comm | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.87
Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.27
Modify | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.27
Other | | 0.0001111 | | | 0.14
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

20
examples/meam/log.19May17.meamc.g++.4 → examples/meam/log.27Nov18.meamc.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (19 May 2017)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# Test of MEAM potential for SiC system
@ -64,20 +64,20 @@ Step Temp E_pair E_mol TotEng Press
80 2126.0903 -671.43755 0 -636.53557 -97475.832
90 2065.7549 -670.4349 0 -636.52338 -95858.836
100 2051.4553 -670.20799 0 -636.53122 -107068.89
Loop time of 0.037066 on 4 procs for 100 steps with 128 atoms
Loop time of 0.0317811 on 4 procs for 100 steps with 128 atoms
Performance: 233.097 ns/day, 0.103 hours/ns, 2697.887 timesteps/s
97.4% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 271.859 ns/day, 0.088 hours/ns, 3146.521 timesteps/s
96.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.029985 | 0.031596 | 0.033021 | 0.8 | 85.24
Neigh | 0.0007906 | 0.00085384 | 0.00088596 | 0.0 | 2.30
Comm | 0.0025654 | 0.0040313 | 0.0057514 | 2.2 | 10.88
Output | 0.00027013 | 0.00029153 | 0.00033426 | 0.0 | 0.79
Modify | 9.5367e-05 | 0.00010639 | 0.00012016 | 0.0 | 0.29
Other | | 0.0001866 | | | 0.50
Pair | 0.027395 | 0.027726 | 0.028188 | 0.2 | 87.24
Neigh | 0.00073433 | 0.00077397 | 0.00084281 | 0.0 | 2.44
Comm | 0.0024559 | 0.0028514 | 0.003237 | 0.5 | 8.97
Output | 0.00018358 | 0.00020361 | 0.00026178 | 0.0 | 0.64
Modify | 8.44e-05 | 9.0241e-05 | 9.5129e-05 | 0.0 | 0.28
Other | | 0.0001359 | | | 0.43
Nlocal: 32 ave 36 max 30 min
Histogram: 1 2 0 0 0 0 0 0 0 1

99
examples/meam/log.19May17.meamc.shear.g++.1 → examples/meam/log.27Nov18.meamc.shear.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (19 May 2017)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 3d metal shear simulation
@ -17,6 +17,7 @@ lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
Time spent = 0.000667334 secs
pair_style meam/c
pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
@ -63,7 +64,7 @@ fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489)
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
timestep 0.001
run 100
@ -91,20 +92,20 @@ Step Temp E_pair E_mol TotEng Press Volume
50 300 -8149.7654 0 -8096.1353 10633.139 19684.382
75 304.80657 -8163.4557 0 -8108.9665 7045.4555 19759.745
100 300 -8173.6884 0 -8120.0584 5952.5197 19886.589
Loop time of 1.46986 on 1 procs for 100 steps with 1912 atoms
Loop time of 1.24344 on 1 procs for 100 steps with 1912 atoms
Performance: 5.878 ns/day, 4.083 hours/ns, 68.034 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 6.948 ns/day, 3.454 hours/ns, 80.422 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.445 | 1.445 | 1.445 | 0.0 | 98.31
Neigh | 0.018564 | 0.018564 | 0.018564 | 0.0 | 1.26
Comm | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.09
Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01
Modify | 0.0038197 | 0.0038197 | 0.0038197 | 0.0 | 0.26
Other | | 0.001095 | | | 0.07
Pair | 1.2191 | 1.2191 | 1.2191 | 0.0 | 98.05
Neigh | 0.017918 | 0.017918 | 0.017918 | 0.0 | 1.44
Comm | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.13
Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01
Modify | 0.0035257 | 0.0035257 | 0.0035257 | 0.0 | 0.28
Other | | 0.001145 | | | 0.09
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -139,7 +140,7 @@ fix_modify 3 temp new2d
thermo 100
thermo_modify temp new2d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489)
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
reset_timestep 0
run 3000
@ -155,53 +156,53 @@ Step Temp E_pair E_mol TotEng Press Volume
700 300 -8148.1314 0 -8112.3781 3507.1949 20435.297
800 300 -8139.1805 0 -8103.4272 3628.5908 20509.519
900 305.03217 -8126.7741 0 -8090.421 5313.7881 20638.992
1000 303.7648 -8112.1574 0 -8075.9554 7433.3181 20767.243
1100 302.39719 -8096.1399 0 -8060.1009 9681.7685 20888.167
1200 304.04919 -8080.7022 0 -8044.4663 11621.974 21011.532
1300 303.56395 -8062.0984 0 -8025.9203 11410.793 21125.127
1400 309.92338 -8046.0008 0 -8009.0648 12408.158 21246.05
1500 300 -8034.7094 0 -7998.956 14845.312 21363.308
1600 300 -8028.4585 0 -7992.7051 15120.908 21489.117
1700 308.23904 -8015.9618 0 -7979.2265 14714.73 21612.483
1800 300 -8013.5458 0 -7977.7924 11955.065 21737.07
1900 300 -8012.2984 0 -7976.545 6667.1353 21854.329
2000 300 -8025.6019 0 -7989.8485 2006.6545 21981.359
2100 300 -8027.6823 0 -7991.9289 16.47633 22109.611
2200 300 -8029.6905 0 -7993.9372 -603.98293 22224.427
2300 300 -8033.2663 0 -7997.513 -464.68645 22351.457
2400 300 -8040.6863 0 -8004.9329 -640.54641 22467.494
2500 300 -8037.0332 0 -8001.2799 1504.2444 22587.196
2600 300 -8036.0909 0 -8000.3375 4190.2052 22708.119
2700 308.97892 -8028.5269 0 -7991.7035 5755.7418 22832.706
2800 305.27189 -8023.8286 0 -7987.4469 2611.7551 22962.179
2900 301.94251 -8017.4523 0 -7981.4675 358.11928 23078.216
3000 305.67682 -8009.853 0 -7973.4231 -2345.487 23197.918
Loop time of 48.351 on 1 procs for 3000 steps with 1912 atoms
1000 303.7648 -8112.1574 0 -8075.9554 7433.3182 20767.243
1100 302.39719 -8096.1399 0 -8060.1009 9681.7687 20888.167
1200 304.0492 -8080.7022 0 -8044.4663 11621.974 21011.532
1300 303.56399 -8062.0984 0 -8025.9203 11410.792 21125.127
1400 309.92342 -8046.0009 0 -8009.0649 12408.16 21246.05
1500 300 -8034.7095 0 -7998.9562 14845.279 21363.308
1600 300 -8028.4584 0 -7992.7051 15120.946 21489.117
1700 308.24098 -8015.9617 0 -7979.2262 14714.985 21612.483
1800 300 -8013.5445 0 -7977.7911 11955.097 21737.07
1900 300 -8012.2934 0 -7976.5401 6668.5401 21854.329
2000 300 -8025.5575 0 -7989.8041 1991.1401 21981.359
2100 300 -8027.6564 0 -7991.9031 15.137723 22109.611
2200 300 -8029.7898 0 -7994.0364 -583.82386 22225.648
2300 300 -8033.278 0 -7997.5247 -657.14777 22344.128
2400 300 -8040.6711 0 -8004.9178 -826.53135 22473.601
2500 300 -8037.7007 0 -8001.9473 547.23901 22594.524
2600 306.30094 -8036.6072 0 -8000.1029 2870.9529 22721.555
2700 309.00737 -8033.9906 0 -7997.1638 4440.4698 22832.706
2800 300 -8030.7816 0 -7995.0282 1519.7066 22956.072
2900 307.99687 -8026.5913 0 -7989.8849 -1143.0985 23089.209
3000 300 -8021.6011 0 -7985.8477 -4089.7884 23199.139
Loop time of 40.4198 on 1 procs for 3000 steps with 1912 atoms
Performance: 5.361 ns/day, 4.477 hours/ns, 62.046 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 6.413 ns/day, 3.743 hours/ns, 74.221 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 47.356 | 47.356 | 47.356 | 0.0 | 97.94
Neigh | 0.79977 | 0.79977 | 0.79977 | 0.0 | 1.65
Comm | 0.043133 | 0.043133 | 0.043133 | 0.0 | 0.09
Output | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.00
Modify | 0.11648 | 0.11648 | 0.11648 | 0.0 | 0.24
Other | | 0.03404 | | | 0.07
Pair | 39.44 | 39.44 | 39.44 | 0.0 | 97.58
Neigh | 0.78059 | 0.78059 | 0.78059 | 0.0 | 1.93
Comm | 0.0537 | 0.0537 | 0.0537 | 0.0 | 0.13
Output | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.00
Modify | 0.1089 | 0.1089 | 0.1089 | 0.0 | 0.27
Other | | 0.03561 | | | 0.09
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1662 ave 1662 max 1662 min
Nghost: 1658 ave 1658 max 1658 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23143 ave 23143 max 23143 min
Neighs: 23146 ave 23146 max 23146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 46286 ave 46286 max 46286 min
FullNghs: 46292 ave 46292 max 46292 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 46286
Ave neighs/atom = 24.2082
Neighbor list builds = 220
Total # of neighbors = 46292
Ave neighs/atom = 24.2113
Neighbor list builds = 222
Dangerous builds = 0
Total wall time: 0:00:49
Total wall time: 0:00:41

103
examples/meam/log.19May17.meamc.shear.g++.4 → examples/meam/log.27Nov18.meamc.shear.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (19 May 2017)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 3d metal shear simulation
@ -17,6 +17,7 @@ lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms 1 box
Created 1912 atoms
Time spent = 0.000405788 secs
pair_style meam/c
pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
@ -63,7 +64,7 @@ fix_modify 3 temp new3d
thermo 25
thermo_modify temp new3d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489)
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
timestep 0.001
run 100
@ -91,20 +92,20 @@ Step Temp E_pair E_mol TotEng Press Volume
50 300 -8150.0685 0 -8096.4384 10317.406 19685.743
75 307.76021 -8164.6669 0 -8109.6496 6289.7123 19757.814
100 300 -8176.5141 0 -8122.884 4162.2548 19873.327
Loop time of 0.435874 on 4 procs for 100 steps with 1912 atoms
Loop time of 0.360204 on 4 procs for 100 steps with 1912 atoms
Performance: 19.822 ns/day, 1.211 hours/ns, 229.424 timesteps/s
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 23.986 ns/day, 1.001 hours/ns, 277.621 timesteps/s
97.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.4092 | 0.41563 | 0.42184 | 0.7 | 95.35
Neigh | 0.0048575 | 0.004932 | 0.0049984 | 0.1 | 1.13
Comm | 0.0069079 | 0.013151 | 0.019513 | 4.2 | 3.02
Output | 0.00012398 | 0.00013405 | 0.00015688 | 0.0 | 0.03
Modify | 0.0011275 | 0.0011509 | 0.0011735 | 0.1 | 0.26
Other | | 0.0008795 | | | 0.20
Pair | 0.33423 | 0.33889 | 0.34311 | 0.7 | 94.08
Neigh | 0.0045969 | 0.004706 | 0.0048506 | 0.1 | 1.31
Comm | 0.010211 | 0.014394 | 0.019267 | 3.4 | 4.00
Output | 0.00011277 | 0.00017589 | 0.00036049 | 0.0 | 0.05
Modify | 0.0010302 | 0.0010442 | 0.0010614 | 0.0 | 0.29
Other | | 0.0009908 | | | 0.28
Nlocal: 478 ave 492 max 465 min
Histogram: 2 0 0 0 0 0 0 0 1 1
@ -139,7 +140,7 @@ fix_modify 3 temp new2d
thermo 100
thermo_modify temp new2d
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489)
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
reset_timestep 0
run 3000
@ -156,52 +157,52 @@ Step Temp E_pair E_mol TotEng Press Volume
800 307.88628 -8139.1709 0 -8102.4776 4311.4142 20513.183
900 303.37209 -8126.9382 0 -8090.7829 6712.7316 20640.213
1000 300 -8113.7973 0 -8078.044 7630.2594 20750.143
1100 300.07815 -8098.1383 0 -8062.3756 8423.7063 20879.616
1100 300.07815 -8098.1383 0 -8062.3756 8423.7061 20879.616
1200 300 -8083.3163 0 -8047.563 10772.917 21000.539
1300 300 -8066.6741 0 -8030.9208 10834.336 21128.791
1400 300 -8050.8799 0 -8015.1265 10842.382 21257.043
1500 300 -8040.3206 0 -8004.5673 11852.589 21362.087
1600 300 -8033.2471 0 -7997.4937 11298.745 21492.782
1700 300 -8030.6375 0 -7994.8842 10850.43 21610.04
1800 300 -8035.1631 0 -7999.4097 9985.6107 21734.628
1900 308.56562 -8040.1954 0 -8003.4213 9865.7107 21859.215
2000 300 -8030.1651 0 -7994.4117 11817.502 21980.138
2100 300 -8031.6147 0 -7995.8613 12791.357 22101.061
2200 300 -8033.7793 0 -7998.0259 13823.043 22234.198
2300 300 -8040.5964 0 -8004.8431 16204.549 22350.236
2400 309.42867 -8045.9414 0 -8009.0644 18506.386 22465.051
2500 300 -8054.2629 0 -8018.5095 20099.612 22593.303
2600 300 -8054.9562 0 -8019.2028 20036.318 22721.555
2700 300 -8051.4788 0 -8015.7254 16993.437 22844.921
2800 300 -8050.6908 0 -8014.9374 9048.5896 22964.622
2900 309.90783 -8044.3096 0 -8007.3754 5017.0198 23080.659
3000 300 -8035.8165 0 -8000.0632 2084.8999 23207.69
Loop time of 13.4901 on 4 procs for 3000 steps with 1912 atoms
1300 300 -8066.6742 0 -8030.9208 10834.324 21128.791
1400 300 -8050.8799 0 -8015.1265 10842.369 21257.043
1500 300 -8040.3207 0 -8004.5673 11852.581 21362.087
1600 300 -8033.2463 0 -7997.493 11298.907 21492.782
1700 300 -8030.6375 0 -7994.8841 10850.25 21610.04
1800 300 -8035.1637 0 -7999.4104 9985.4993 21734.628
1900 308.60398 -8040.1957 0 -8003.417 9865.6907 21859.215
2000 300 -8030.1598 0 -7994.4064 11817.286 21980.138
2100 300 -8031.581 0 -7995.8276 12782.733 22101.061
2200 300 -8033.981 0 -7998.2276 13853.626 22220.762
2300 300 -8040.0125 0 -8004.2591 16329.98 22350.236
2400 308.4546 -8046.1468 0 -8009.3859 18839.675 22467.494
2500 300 -8051.022 0 -8015.2686 19977.441 22598.189
2600 300 -8049.9219 0 -8014.1686 20982.796 22720.333
2700 300 -8047.5121 0 -8011.7587 17432.464 22833.928
2800 300 -8047.4546 0 -8011.7013 10733.925 22967.065
2900 303.07072 -8039.2015 0 -8003.0822 6498.2787 23079.438
3000 300 -8033.2092 0 -7997.4558 2413.3858 23210.132
Loop time of 11.5481 on 4 procs for 3000 steps with 1912 atoms
Performance: 19.214 ns/day, 1.249 hours/ns, 222.386 timesteps/s
99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 22.445 ns/day, 1.069 hours/ns, 259.782 timesteps/s
98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 12.851 | 12.919 | 12.945 | 1.1 | 95.76
Neigh | 0.20449 | 0.20777 | 0.21169 | 0.6 | 1.54
Comm | 0.27479 | 0.30264 | 0.36667 | 6.8 | 2.24
Output | 0.0010171 | 0.0010971 | 0.0012388 | 0.3 | 0.01
Modify | 0.033248 | 0.033878 | 0.034567 | 0.3 | 0.25
Other | | 0.02594 | | | 0.19
Pair | 10.828 | 10.919 | 11.062 | 2.7 | 94.55
Neigh | 0.19748 | 0.20277 | 0.20818 | 0.9 | 1.76
Comm | 0.21506 | 0.36705 | 0.46467 | 15.6 | 3.18
Output | 0.0008328 | 0.0015925 | 0.0038536 | 3.3 | 0.01
Modify | 0.030773 | 0.031848 | 0.033535 | 0.6 | 0.28
Other | | 0.02569 | | | 0.22
Nlocal: 478 ave 506 max 450 min
Nlocal: 478 ave 499 max 457 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 790.5 ave 822 max 751 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Neighs: 5829.5 ave 6014 max 5672 min
Histogram: 2 0 0 0 0 0 0 0 1 1
FullNghs: 11659 ave 12027 max 11320 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 796.5 ave 832 max 755 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs: 5807.25 ave 5840 max 5774 min
Histogram: 1 1 0 0 0 0 0 0 1 1
FullNghs: 11614.5 ave 11687 max 11558 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Total # of neighbors = 46636
Ave neighs/atom = 24.3912
Neighbor list builds = 220
Total # of neighbors = 46458
Ave neighs/atom = 24.2981
Neighbor list builds = 218
Dangerous builds = 0
Total wall time: 0:00:13
Total wall time: 0:00:11