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Merge pull request #389 from akohlmey/update-agni-potential 

update AGNI potential for Al, reference runs and output and citation
This commit is contained in:
sjplimp 2017-03-07 09:35:31 -07:00 committed by GitHub
parent 020e75e7ef 9999f363a1
commit 0798885bdb
15 changed files with 6399 additions and 1349 deletions
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3020
examples/USER/misc/agni/Al_jpc.agni Normal file
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examples/USER/misc/agni/Al_prb.agni
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examples/USER/misc/agni/in.adatom
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@ -5,7 +5,7 @@ boundary p p f
read_data adatom.data
pair_style agni
pair_coeff * * Al_prb.agni Al
pair_coeff * * Al_jpc.agni Al
neighbor 0.3 bin
neigh_modify delay 2 check yes

2
examples/USER/misc/agni/in.vacancy
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@ -4,7 +4,7 @@ boundary p p p
read_data vacancy.data
pair_style agni
pair_coeff * * Al_prb.agni Al
pair_coeff * * Al_jpc.agni Al
neighbor 0.3 bin
neigh_modify delay 2 check yes

87
examples/USER/misc/agni/log.21Feb17.adatom.g++.1 Normal file
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LAMMPS (21 Feb 2017)
using 1 OpenMP thread(s) per MPI task
processors * * 1
units metal
boundary p p f
read_data adatom.data
orthogonal box = (0 0 0) to (17.1214 14.8276 39.3197)
1 by 1 by 1 MPI processor grid
reading atoms ...
181 atoms
pair_style agni
pair_coeff * * Al_jpc.agni Al
Reading potential file Al_jpc.agni with DATE: 2017-02-24
neighbor 0.3 bin
neigh_modify delay 2 check yes
timestep 0.0005
velocity all create 500 12345
fix 1 all nvt temp 250 250 0.2
fix 5 all momentum 1 linear 1 1 1
thermo 100
thermo_style custom step ke temp
# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
run 1000
Neighbor list info ...
update every 1 steps, delay 2 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.3
ghost atom cutoff = 8.3
binsize = 4.15, bins = 5 4 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair agni, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Memory usage per processor = 2.69795 Mbytes
Step KinEng Temp
0 11.633413 500
100 4.6059939 197.964
200 7.3700149 316.76065
300 6.0443913 259.78581
400 6.1631189 264.88868
500 6.2647272 269.25577
600 5.2732539 226.6426
700 5.6514471 242.89721
800 6.5572407 281.8279
900 6.0576738 260.35669
1000 6.5622233 282.04205
Loop time of 51.9308 on 1 procs for 1000 steps with 181 atoms
Performance: 0.832 ns/day, 28.850 hours/ns, 19.256 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 | 51.89 | 51.89 | 51.89 | 0.0 | 99.92
Neigh | 0.023158 | 0.023158 | 0.023158 | 0.0 | 0.04
Comm | 0.0049036 | 0.0049036 | 0.0049036 | 0.0 | 0.01
Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00
Modify | 0.010244 | 0.010244 | 0.010244 | 0.0 | 0.02
Other | | 0.002483 | | | 0.00
Nlocal: 181 ave 181 max 181 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 563 ave 563 max 563 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 19484 ave 19484 max 19484 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 19484
Ave neighs/atom = 107.646
Neighbor list builds = 33
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:52

87
examples/USER/misc/agni/log.21Feb17.adatom.g++.4 Normal file
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LAMMPS (21 Feb 2017)
using 1 OpenMP thread(s) per MPI task
processors * * 1
units metal
boundary p p f
read_data adatom.data
orthogonal box = (0 0 0) to (17.1214 14.8276 39.3197)
2 by 2 by 1 MPI processor grid
reading atoms ...
181 atoms
pair_style agni
pair_coeff * * Al_jpc.agni Al
Reading potential file Al_jpc.agni with DATE: 2017-02-24
neighbor 0.3 bin
neigh_modify delay 2 check yes
timestep 0.0005
velocity all create 500 12345
fix 1 all nvt temp 250 250 0.2
fix 5 all momentum 1 linear 1 1 1
thermo 100
thermo_style custom step ke temp
# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
run 1000
Neighbor list info ...
update every 1 steps, delay 2 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.3
ghost atom cutoff = 8.3
binsize = 4.15, bins = 5 4 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair agni, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Memory usage per processor = 3.06041 Mbytes
Step KinEng Temp
0 11.633413 500
100 4.6059941 197.96401
200 7.3700154 316.76067
300 6.0443913 259.78581
400 6.1631193 264.8887
500 6.2647281 269.25581
600 5.2732537 226.64259
700 5.651448 242.89725
800 6.5572405 281.82789
900 6.0576741 260.3567
1000 6.562224 282.04208
Loop time of 14.5263 on 4 procs for 1000 steps with 181 atoms
Performance: 2.974 ns/day, 8.070 hours/ns, 68.841 timesteps/s
99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 12.858 | 13.227 | 13.574 | 8.0 | 91.06
Neigh | 0.0056965 | 0.0058173 | 0.0060787 | 0.2 | 0.04
Comm | 0.92934 | 1.276 | 1.6455 | 25.7 | 8.78
Output | 0.00013971 | 0.00017625 | 0.00025463 | 0.0 | 0.00
Modify | 0.012693 | 0.012756 | 0.012911 | 0.1 | 0.09
Other | | 0.004066 | | | 0.03
Nlocal: 45.25 ave 52 max 40 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Nghost: 376.5 ave 382 max 366 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 4871 ave 5578 max 4374 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 19484
Ave neighs/atom = 107.646
Neighbor list builds = 33
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:14

87
examples/USER/misc/agni/log.21Feb17.vacancy.g++.1 Normal file
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LAMMPS (21 Feb 2017)
using 1 OpenMP thread(s) per MPI task
units metal
boundary p p p
read_data vacancy.data
orthogonal box = (0 0 0) to (8.07113 8.07113 8.07113)
1 by 1 by 1 MPI processor grid
reading atoms ...
31 atoms
pair_style agni
pair_coeff * * Al_jpc.agni Al
Reading potential file Al_jpc.agni with DATE: 2017-02-24
neighbor 0.3 bin
neigh_modify delay 2 check yes
timestep 0.0005
velocity all create 1000 12345
fix 1 all nvt temp 900 900 200
fix 5 all momentum 1 linear 1 1 1
thermo 100
thermo_style custom step ke etotal temp
# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
run 1000
Neighbor list info ...
update every 1 steps, delay 2 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.3
ghost atom cutoff = 8.3
binsize = 4.15, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair agni, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Memory usage per processor = 2.73416 Mbytes
Step KinEng TotEng Temp
0 3.8778043 3.8778043 1000
100 2.9986261 2.9986261 773.27937
200 3.6860314 3.6860314 950.54599
300 3.813315 3.813315 983.36961
400 3.7330285 3.7330285 962.6655
500 3.5875467 3.5875467 925.14896
600 3.5331529 3.5331529 911.12202
700 2.6509449 2.6509449 683.62008
800 3.3763492 3.3763492 870.68582
900 3.903673 3.903673 1006.6709
1000 3.0884824 3.0884824 796.45133
Loop time of 9.02712 on 1 procs for 1000 steps with 31 atoms
Performance: 4.786 ns/day, 5.015 hours/ns, 110.777 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 | 9.0039 | 9.0039 | 9.0039 | 0.0 | 99.74
Neigh | 0.011892 | 0.011892 | 0.011892 | 0.0 | 0.13
Comm | 0.0061693 | 0.0061693 | 0.0061693 | 0.0 | 0.07
Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00
Modify | 0.0035009 | 0.0035009 | 0.0035009 | 0.0 | 0.04
Other | | 0.001521 | | | 0.02
Nlocal: 31 ave 31 max 31 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 869 ave 869 max 869 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 4360 ave 4360 max 4360 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 4360
Ave neighs/atom = 140.645
Neighbor list builds = 53
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:09

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examples/USER/misc/agni/log.21Feb17.vacancy.g++.4 Normal file
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LAMMPS (21 Feb 2017)
using 1 OpenMP thread(s) per MPI task
units metal
boundary p p p
read_data vacancy.data
orthogonal box = (0 0 0) to (8.07113 8.07113 8.07113)
1 by 2 by 2 MPI processor grid
reading atoms ...
31 atoms
pair_style agni
pair_coeff * * Al_jpc.agni Al
Reading potential file Al_jpc.agni with DATE: 2017-02-24
neighbor 0.3 bin
neigh_modify delay 2 check yes
timestep 0.0005
velocity all create 1000 12345
fix 1 all nvt temp 900 900 200
fix 5 all momentum 1 linear 1 1 1
thermo 100
thermo_style custom step ke etotal temp
# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
run 1000
Neighbor list info ...
update every 1 steps, delay 2 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.3
ghost atom cutoff = 8.3
binsize = 4.15, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair agni, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Memory usage per processor = 2.72175 Mbytes
Step KinEng TotEng Temp
0 3.8778044 3.8778044 1000
100 2.9986263 2.9986263 773.27942
200 3.6860315 3.6860315 950.54602
300 3.8133145 3.8133145 983.3695
400 3.7330282 3.7330282 962.66543
500 3.5875466 3.5875466 925.14895
600 3.5331523 3.5331523 911.12186
700 2.6509448 2.6509448 683.62005
800 3.3763493 3.3763493 870.68584
900 3.9036733 3.9036733 1006.671
1000 3.0884818 3.0884818 796.45116
Loop time of 2.46785 on 4 procs for 1000 steps with 31 atoms
Performance: 17.505 ns/day, 1.371 hours/ns, 405.212 timesteps/s
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.0737 | 2.299 | 2.3902 | 8.7 | 93.16
Neigh | 0.0025222 | 0.0027327 | 0.0028174 | 0.2 | 0.11
Comm | 0.059817 | 0.15141 | 0.37684 | 33.8 | 6.14
Output | 0.0001502 | 0.00016767 | 0.00021219 | 0.0 | 0.01
Modify | 0.0098755 | 0.010248 | 0.010664 | 0.3 | 0.42
Other | | 0.004321 | | | 0.18
Nlocal: 7.75 ave 8 max 7 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Nghost: 617.25 ave 621 max 612 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 1090 ave 1131 max 993 min
Histogram: 1 0 0 0 0 0 0 0 1 2
Total # of neighbors = 4360
Ave neighs/atom = 140.645
Neighbor list builds = 53
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

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examples/USER/misc/agni/log.9Nov16.adatom.g++.1
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@ -1,82 +0,0 @@
LAMMPS (9 Nov 2016)
using 1 OpenMP thread(s) per MPI task
processors * * 1
units metal
boundary p p f
read_data adatom.data
orthogonal box = (0 0 0) to (17.1214 14.8276 39.3197)
1 by 1 by 1 MPI processor grid
reading atoms ...
181 atoms
pair_style agni
pair_coeff * * Al_prb.agni Al
Reading potential file Al_prb.agni with DATE: 2016-11-11
neighbor 0.3 bin
neigh_modify delay 2 check yes
timestep 0.0005
velocity all create 500 12345
fix 1 all nvt temp 250 250 0.2
fix 5 all momentum 1 linear 1 1 1
thermo 100
thermo_style custom step ke temp
# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 2 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.3
ghost atom cutoff = 8.3
binsize = 4.15 -> bins = 5 4 10
Memory usage per processor = 2.37049 Mbytes
Step KinEng Temp
0 11.633413 500
100 4.049974 174.06646
200 5.8983472 253.50889
300 5.3667309 230.66021
400 4.9343935 212.0785
500 5.4054496 232.32432
600 6.1779127 265.52452
700 6.3749266 273.9921
800 6.0701481 260.89283
900 6.4582394 277.57286
1000 6.4047444 275.27366
Loop time of 20.8273 on 1 procs for 1000 steps with 181 atoms
Performance: 2.074 ns/day, 11.571 hours/ns, 48.014 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 20.79 | 20.79 | 20.79 | 0.0 | 99.82
Neigh | 0.022742 | 0.022742 | 0.022742 | 0.0 | 0.11
Comm | 0.0040836 | 0.0040836 | 0.0040836 | 0.0 | 0.02
Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00
Modify | 0.0089345 | 0.0089345 | 0.0089345 | 0.0 | 0.04
Other | | 0.001819 | | | 0.01
Nlocal: 181 ave 181 max 181 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 562 ave 562 max 562 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 18810 ave 18810 max 18810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 18810
Ave neighs/atom = 103.923
Neighbor list builds = 33
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:20

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examples/USER/misc/agni/log.9Nov16.adatom.g++.4
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LAMMPS (9 Nov 2016)
using 1 OpenMP thread(s) per MPI task
processors * * 1
units metal
boundary p p f
read_data adatom.data
orthogonal box = (0 0 0) to (17.1214 14.8276 39.3197)
2 by 2 by 1 MPI processor grid
reading atoms ...
181 atoms
pair_style agni
pair_coeff * * Al_prb.agni Al
Reading potential file Al_prb.agni with DATE: 2016-11-11
neighbor 0.3 bin
neigh_modify delay 2 check yes
timestep 0.0005
velocity all create 500 12345
fix 1 all nvt temp 250 250 0.2
fix 5 all momentum 1 linear 1 1 1
thermo 100
thermo_style custom step ke temp
# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 2 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.3
ghost atom cutoff = 8.3
binsize = 4.15 -> bins = 5 4 10
Memory usage per processor = 2.48695 Mbytes
Step KinEng Temp
0 11.633413 500
100 4.049974 174.06646
200 5.8983472 253.50889
300 5.3667309 230.66021
400 4.9343935 212.0785
500 5.4054496 232.32432
600 6.1779127 265.52451
700 6.3749266 273.9921
800 6.0701481 260.89283
900 6.4582394 277.57286
1000 6.4047444 275.27366
Loop time of 5.96868 on 4 procs for 1000 steps with 181 atoms
Performance: 7.238 ns/day, 3.316 hours/ns, 167.541 timesteps/s
99.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.4176 | 5.4602 | 5.5505 | 2.3 | 91.48
Neigh | 0.0056074 | 0.0060464 | 0.0062635 | 0.3 | 0.10
Comm | 0.39544 | 0.48696 | 0.53111 | 7.9 | 8.16
Output | 0.0001545 | 0.00015736 | 0.0001595 | 0.0 | 0.00
Modify | 0.010492 | 0.011565 | 0.012588 | 0.9 | 0.19
Other | | 0.003794 | | | 0.06
Nlocal: 45.25 ave 47 max 42 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Nghost: 374.75 ave 380 max 373 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 4702.5 ave 4868 max 4389 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Total # of neighbors = 18810
Ave neighs/atom = 103.923
Neighbor list builds = 33
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:05

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examples/USER/misc/agni/log.9Nov16.vacancy.g++.1
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LAMMPS (9 Nov 2016)
using 1 OpenMP thread(s) per MPI task
units metal
boundary p p p
read_data vac.data
orthogonal box = (0 0 0) to (8.07113 8.07113 8.07113)
1 by 1 by 1 MPI processor grid
reading atoms ...
31 atoms
pair_style agni
pair_coeff * * Al_prb.agni Al
Reading potential file Al_prb.agni with DATE: 2016-11-11
neighbor 0.3 bin
neigh_modify delay 2 check yes
timestep 0.0005
velocity all create 1000 12345
fix 1 all nvt temp 900 900 200
fix 5 all momentum 1 linear 1 1 1
thermo 100
thermo_style custom step ke etotal temp
# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 2 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.3
ghost atom cutoff = 8.3
binsize = 4.15 -> bins = 2 2 2
Memory usage per processor = 2.40842 Mbytes
Step KinEng TotEng Temp
0 3.8778043 3.8778043 1000
100 2.8126642 2.8126642 725.32391
200 3.7110413 3.7110413 956.9955
300 3.2361084 3.2361084 834.52081
400 3.4625769 3.4625769 892.92201
500 3.4563307 3.4563307 891.31126
600 2.8486344 2.8486344 734.59982
700 3.1183057 3.1183057 804.14208
800 2.9164818 2.9164818 752.09618
900 3.464416 3.464416 893.39629
1000 3.5954546 3.5954546 927.18825
Loop time of 3.86777 on 1 procs for 1000 steps with 31 atoms
Performance: 11.169 ns/day, 2.149 hours/ns, 258.547 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 | 3.8463 | 3.8463 | 3.8463 | 0.0 | 99.44
Neigh | 0.011294 | 0.011294 | 0.011294 | 0.0 | 0.29
Comm | 0.0057271 | 0.0057271 | 0.0057271 | 0.0 | 0.15
Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.00
Modify | 0.0029459 | 0.0029459 | 0.0029459 | 0.0 | 0.08
Other | | 0.001395 | | | 0.04
Nlocal: 31 ave 31 max 31 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 878 ave 878 max 878 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 4334 ave 4334 max 4334 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 4334
Ave neighs/atom = 139.806
Neighbor list builds = 51
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03

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examples/USER/misc/agni/log.9Nov16.vacancy.g++.4
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LAMMPS (9 Nov 2016)
using 1 OpenMP thread(s) per MPI task
units metal
boundary p p p
read_data vac.data
orthogonal box = (0 0 0) to (8.07113 8.07113 8.07113)
1 by 2 by 2 MPI processor grid
reading atoms ...
31 atoms
pair_style agni
pair_coeff * * Al_prb.agni Al
Reading potential file Al_prb.agni with DATE: 2016-11-11
neighbor 0.3 bin
neigh_modify delay 2 check yes
timestep 0.0005
velocity all create 1000 12345
fix 1 all nvt temp 900 900 200
fix 5 all momentum 1 linear 1 1 1
thermo 100
thermo_style custom step ke etotal temp
# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 2 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.3
ghost atom cutoff = 8.3
binsize = 4.15 -> bins = 2 2 2
Memory usage per processor = 2.3974 Mbytes
Step KinEng TotEng Temp
0 3.8778044 3.8778044 1000
100 2.8126642 2.8126642 725.32391
200 3.7110413 3.7110413 956.99549
300 3.2361084 3.2361084 834.52081
400 3.4625769 3.4625769 892.92201
500 3.4563307 3.4563307 891.31126
600 2.8486343 2.8486343 734.59981
700 3.1183057 3.1183057 804.14208
800 2.9164819 2.9164819 752.09618
900 3.4644161 3.4644161 893.39631
1000 3.5954546 3.5954546 927.18824
Loop time of 1.11007 on 4 procs for 1000 steps with 31 atoms
Performance: 38.916 ns/day, 0.617 hours/ns, 900.843 timesteps/s
99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.906 | 0.99469 | 1.0291 | 5.1 | 89.61
Neigh | 0.0026186 | 0.0027665 | 0.0028622 | 0.2 | 0.25
Comm | 0.066125 | 0.10079 | 0.1896 | 16.2 | 9.08
Output | 0.00012875 | 0.00014615 | 0.00018787 | 0.2 | 0.01
Modify | 0.0080338 | 0.0083079 | 0.00861 | 0.2 | 0.75
Other | | 0.003372 | | | 0.30
Nlocal: 7.75 ave 8 max 7 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Nghost: 623.5 ave 630 max 616 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 1083.5 ave 1131 max 988 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Total # of neighbors = 4334
Ave neighs/atom = 139.806
Neighbor list builds = 51
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:01

3020
potentials/Al_jpc.agni Normal file
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1
potentials/Al_prb.agni
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@ -1,4 +1,5 @@
# DATE: 2016-11-11 CONTRIBUTOR: Venkatesh Botu <botuvenkatesh@gmail.com> CITATION: Botu, V. and Ramprasad, R., Phys. Rev. B, 92, 094306 (2015)
# This potential is deprecated. Please use Al_jpc.agni instead.
# This potential file is parameterized for metal units
generation 1

8
src/USER-MISC/pair_agni.cpp
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@ -60,6 +60,14 @@ static const char cite_pair_agni[] =
" pages = {094306},\n"
" year = {2015},\n"
" publisher = {APS}\n"
"}\n\n"
"@article{botu2017jpc,\n"
" author = {Botu, V. and Batra, R. and Chapman, J. and Ramprasad, Rampi},\n"
" journal = {J. Phys. Chem. C},\n"
" volume = {121},\n"
" number = {1},\n"
" pages = {511},\n"
" year = {2017},\n"
"}\n\n";
#define AGNI_VERSION 1