ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

C4 JT 041420

Browse Source 
- reran all SPIN examples
This commit is contained in:
julient31
2020-04-14 15:44:15 -06:00
parent 677f5cc997
commit 5eee4cb1ba
46 changed files with 1830 additions and 1723 deletions
Download Patch File Download Diff File Expand all files Collapse all files

46
examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.1 → examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.1
View File

@ -1,4 +1,6 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# layer sc iron atoms (in the [001] plane) in bismuth oxide # layer sc iron atoms (in the [001] plane) in bismuth oxide
units metal units metal
@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 5780 atoms Created 5780 atoms
create_atoms CPU = 0.00285411 secs create_atoms CPU = 0.00263691 secs
# setting mass, mag. moments, and interactions for bfo # setting mass, mag. moments, and interactions for bfo
@ -82,31 +84,31 @@ Neighbor list info ...
bin: none bin: none
Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes Per MPI rank memory allocation (min/avg/max) = 8.154 | 8.154 | 8.154 Mbytes
Step Time v_magnorm PotEng v_emag Temp TotEng Step Time v_magnorm PotEng v_emag Temp TotEng
0 0 0.010071723 -0.75067967 -0.75067967 0 -0.75067967 0 0 0.010071723 -0.69133656 -0.69133656 0 -0.69133656
50 0.01 0.0098309931 -2.0051482 -2.0051482 0 -2.0051482 50 0.01 0.0098309931 -1.3200811 -1.3200811 0 -1.3200811
100 0.02 0.0095903925 -3.2508773 -3.2508773 0 -3.2508773 100 0.02 0.0095903925 -1.9446727 -1.9446727 0 -1.9446727
150 0.03 0.0093489139 -4.4890121 -4.4890121 0 -4.4890121 150 0.03 0.0093489139 -2.5653446 -2.5653446 0 -2.5653446
200 0.04 0.0091051407 -5.7205892 -5.7205892 0 -5.7205892 200 0.04 0.0091051407 -3.1824298 -3.1824298 0 -3.1824298
250 0.05 0.0088575394 -6.9463058 -6.9463058 0 -6.9463058 250 0.05 0.0088575394 -3.7962506 -3.7962506 0 -3.7962506
300 0.06 0.0086053184 -8.166564 -8.166564 0 -8.166564 300 0.06 0.0086053184 -4.4070501 -4.4070501 0 -4.4070501
350 0.07 0.0083490959 -9.3816392 -9.3816392 0 -9.3816392 350 0.07 0.0083490959 -5.0149813 -5.0149813 0 -5.0149813
400 0.08 0.0080907742 -10.591802 -10.591802 0 -10.591802 400 0.08 0.0080907742 -5.6201417 -5.6201417 0 -5.6201417
450 0.09 0.0078327124 -11.797322 -11.797322 0 -11.797322 450 0.09 0.0078327124 -6.222622 -6.222622 0 -6.222622
500 0.1 0.0075768488 -12.998416 -12.998416 0 -12.998416 500 0.1 0.0075768488 -6.8225497 -6.8225497 0 -6.8225497
Loop time of 13.6445 on 1 procs for 500 steps with 5780 atoms Loop time of 12.9141 on 1 procs for 500 steps with 5780 atoms
Performance: 0.633 ns/day, 37.901 hours/ns, 36.645 timesteps/s Performance: 0.669 ns/day, 35.873 hours/ns, 38.717 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 3.7965 | 3.7965 | 3.7965 | 0.0 | 27.82 Pair | 3.1844 | 3.1844 | 3.1844 | 0.0 | 24.66
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.011697 | 0.011697 | 0.011697 | 0.0 | 0.09 Comm | 0.012542 | 0.012542 | 0.012542 | 0.0 | 0.10
Output | 0.049061 | 0.049061 | 0.049061 | 0.0 | 0.36 Output | 0.048014 | 0.048014 | 0.048014 | 0.0 | 0.37
Modify | 9.7741 | 9.7741 | 9.7741 | 0.0 | 71.63 Modify | 9.6569 | 9.6569 | 9.6569 | 0.0 | 74.78
Other | | 0.01323 | | | 0.10 Other | | 0.01233 | | | 0.10
Nlocal: 5780 ave 5780 max 5780 min Nlocal: 5780 ave 5780 max 5780 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -124,4 +126,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:13 Total wall time: 0:00:12

44
examples/SPIN/bfo/log.30Mar20.spin.bfo.g++.4 → examples/SPIN/bfo/log.14Apr20.spin.bfo.g++.4
View File

@ -1,4 +1,6 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# layer sc iron atoms (in the [001] plane) in bismuth oxide # layer sc iron atoms (in the [001] plane) in bismuth oxide
units metal units metal
@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
2 by 2 by 1 MPI processor grid 2 by 2 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 5780 atoms Created 5780 atoms
create_atoms CPU = 0.00101209 secs create_atoms CPU = 0.000847816 secs
# setting mass, mag. moments, and interactions for bfo # setting mass, mag. moments, and interactions for bfo
@ -82,31 +84,31 @@ Neighbor list info ...
bin: none bin: none
Per MPI rank memory allocation (min/avg/max) = 7.744 | 7.744 | 7.744 Mbytes Per MPI rank memory allocation (min/avg/max) = 7.744 | 7.744 | 7.744 Mbytes
Step Time v_magnorm PotEng v_emag Temp TotEng Step Time v_magnorm PotEng v_emag Temp TotEng
0 0 0.010071723 -0.75067967 -0.75067967 0 -0.75067967 0 0 0.010071723 -0.69133656 -0.69133656 0 -0.69133656
50 0.01 0.009830993 -2.0051482 -2.0051482 0 -2.0051482 50 0.01 0.009830993 -1.3200811 -1.3200811 0 -1.3200811
100 0.02 0.0095903924 -3.2508773 -3.2508773 0 -3.2508773 100 0.02 0.0095903924 -1.9446727 -1.9446727 0 -1.9446727
150 0.03 0.0093489138 -4.4890121 -4.4890121 0 -4.4890121 150 0.03 0.0093489138 -2.5653446 -2.5653446 0 -2.5653446
200 0.04 0.0091051405 -5.7205892 -5.7205892 0 -5.7205892 200 0.04 0.0091051405 -3.1824298 -3.1824298 0 -3.1824298
250 0.05 0.0088575392 -6.9463058 -6.9463058 0 -6.9463058 250 0.05 0.0088575392 -3.7962506 -3.7962506 0 -3.7962506
300 0.06 0.0086053183 -8.166564 -8.166564 0 -8.166564 300 0.06 0.0086053183 -4.4070501 -4.4070501 0 -4.4070501
350 0.07 0.0083490958 -9.3816392 -9.3816392 0 -9.3816392 350 0.07 0.0083490958 -5.0149813 -5.0149813 0 -5.0149813
400 0.08 0.008090774 -10.591802 -10.591802 0 -10.591802 400 0.08 0.008090774 -5.6201417 -5.6201417 0 -5.6201417
450 0.09 0.0078327123 -11.797322 -11.797322 0 -11.797322 450 0.09 0.0078327123 -6.222622 -6.222622 0 -6.222622
500 0.1 0.0075768487 -12.998416 -12.998416 0 -12.998416 500 0.1 0.0075768487 -6.8225497 -6.8225497 0 -6.8225497
Loop time of 3.88882 on 4 procs for 500 steps with 5780 atoms Loop time of 3.92182 on 4 procs for 500 steps with 5780 atoms
Performance: 2.222 ns/day, 10.802 hours/ns, 128.574 timesteps/s Performance: 2.203 ns/day, 10.894 hours/ns, 127.492 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads 99.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.94501 | 0.96064 | 0.98328 | 1.7 | 24.70 Pair | 0.80837 | 0.82745 | 0.8485 | 1.6 | 21.10
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.025942 | 0.051198 | 0.068365 | 7.9 | 1.32 Comm | 0.045699 | 0.067487 | 0.090503 | 6.1 | 1.72
Output | 0.01292 | 0.012939 | 0.012979 | 0.0 | 0.33 Output | 0.01387 | 0.0139 | 0.01394 | 0.0 | 0.35
Modify | 2.8601 | 2.8619 | 2.8649 | 0.1 | 73.59 Modify | 3.0065 | 3.0105 | 3.0138 | 0.2 | 76.76
Other | | 0.002178 | | | 0.06 Other | | 0.002516 | | | 0.06
Nlocal: 1445 ave 1445 max 1445 min Nlocal: 1445 ave 1445 max 1445 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0

76
examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.1 → examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.1
View File

@ -1,7 +1,11 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# fcc cobalt in a 3d periodic box # fcc cobalt in a 3d periodic box
clear clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal units metal
atom_style spin atom_style spin
@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 500 atoms Created 500 atoms
create_atoms CPU = 0.000594854 secs create_atoms CPU = 0.00057292 secs
# setting mass, mag. moments, and interactions for fcc cobalt # setting mass, mag. moments, and interactions for fcc cobalt
@ -85,53 +89,53 @@ Neighbor list info ...
bin: standard bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.718 | 5.718 | 5.718 Mbytes Per MPI rank memory allocation (min/avg/max) = 5.718 | 5.718 | 5.718 Mbytes
Step Time v_magx v_magy v_magnorm PotEng v_emag Temp TotEng Step Time v_magx v_magy v_magnorm PotEng v_emag Temp TotEng
0 0 0 0 1 -2379.0634 -188.09051 100.00543 -2372.6129 0 0 0 0 1 -2285.0679 -94.095041 100.00543 -2278.6175
50 0.005 0 0 1 -2378.7466 -188.09048 95.094679 -2372.6129 50 0.005 0 0 1 -2284.7512 -94.095025 95.095146 -2278.6175
100 0.01 0 0 1 -2377.8748 -188.09007 81.578321 -2372.6129 100 0.01 0 0 1 -2283.8798 -94.094815 81.584879 -2278.6175
150 0.015 0 0 1 -2376.6637 -188.08848 62.802727 -2372.6129 150 0.015 0 0 1 -2282.6701 -94.09401 62.831647 -2278.6175
200 0.02 0 0 1 -2375.4091 -188.08487 43.35108 -2372.6129 200 0.02 0 0 1 -2281.4185 -94.092175 43.426664 -2278.6174
250 0.025 0 0 1 -2374.4028 -188.07877 27.749821 -2372.6129 250 0.025 0 0 1 -2280.4165 -94.089084 27.892653 -2278.6174
300 0.03 0 0 1 -2373.8481 -188.07054 19.149389 -2372.6129 300 0.03 0 0 1 -2279.8662 -94.084906 19.36049 -2278.6174
350 0.035 0 0 1 -2373.8032 -188.06135 18.453387 -2372.6129 350 0.035 0 0 1 -2279.8238 -94.080244 18.702888 -2278.6174
400 0.04 0 0 1 -2374.177 -188.053 24.249423 -2372.6129 400 0.04 0 0 1 -2280.1962 -94.076013 24.47725 -2278.6174
450 0.045 0 0 1 -2374.7768 -188.04742 33.548008 -2372.6129 450 0.045 0 0 1 -2280.7898 -94.073181 33.678697 -2278.6175
500 0.05 0 0 1 -2375.3847 -188.04604 42.973172 -2372.6129 500 0.05 0 0 1 -2281.3871 -94.072475 42.940446 -2278.6175
550 0.055 0 0 1 -2375.8317 -188.04935 49.902539 -2372.6129 550 0.055 0 0 1 -2281.8215 -94.074138 49.675032 -2278.6175
600 0.06 0 0 1 -2376.0422 -188.0567 53.166772 -2372.6129 600 0.06 0 0 1 -2282.0209 -94.077829 52.765336 -2278.6175
650 0.065 0 0 1 -2376.0414 -188.06642 53.153416 -2372.6129 650 0.065 0 0 1 -2282.0136 -94.082703 52.652501 -2278.6175
700 0.07 0 0 1 -2375.9268 -188.07628 51.377187 -2372.6129 700 0.07 0 0 1 -2281.8997 -94.087644 50.88749 -2278.6174
750 0.075 0 0 1 -2375.8203 -188.08415 49.725449 -2372.6129 750 0.075 0 0 1 -2281.8013 -94.091583 49.361723 -2278.6174
800 0.08 0 0 1 -2375.8163 -188.08857 49.663576 -2372.6129 800 0.08 0 0 1 -2281.8108 -94.093792 49.508108 -2278.6174
850 0.085 0 0 1 -2375.9464 -188.0891 51.681567 -2372.6129 850 0.085 0 0 1 -2281.9558 -94.094064 51.756992 -2278.6174
900 0.09 0 0 1 -2376.1712 -188.08636 55.166554 -2372.6129 900 0.09 0 0 1 -2282.1927 -94.092723 55.428834 -2278.6175
950 0.095 0 0 1 -2376.4003 -188.08174 58.718232 -2372.6129 950 0.095 0 0 1 -2282.4277 -94.090469 59.072774 -2278.6175
1000 0.1 0 0 1 -2376.5317 -188.0769 60.75567 -2372.6129 1000 0.1 0 0 1 -2282.5578 -94.088121 61.090565 -2278.6175
Loop time of 4.59877 on 1 procs for 1000 steps with 500 atoms Loop time of 4.4001 on 1 procs for 1000 steps with 500 atoms
Performance: 1.879 ns/day, 12.774 hours/ns, 217.449 timesteps/s Performance: 1.964 ns/day, 12.222 hours/ns, 227.268 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 2.2974 | 2.2974 | 2.2974 | 0.0 | 49.96 Pair | 2.0815 | 2.0815 | 2.0815 | 0.0 | 47.31
Neigh | 0.011754 | 0.011754 | 0.011754 | 0.0 | 0.26 Neigh | 0.011835 | 0.011835 | 0.011835 | 0.0 | 0.27
Comm | 0.034065 | 0.034065 | 0.034065 | 0.0 | 0.74 Comm | 0.033331 | 0.033331 | 0.033331 | 0.0 | 0.76
Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.01 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.01
Modify | 2.2502 | 2.2502 | 2.2502 | 0.0 | 48.93 Modify | 2.2677 | 2.2677 | 2.2677 | 0.0 | 51.54
Other | | 0.005026 | | | 0.11 Other | | 0.005309 | | | 0.12
Nlocal: 500 ave 500 max 500 min Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1956 ave 1956 max 1956 min Nghost: 1956 ave 1956 max 1956 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 24065 ave 24065 max 24065 min Neighs: 24088 ave 24088 max 24088 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 48130 ave 48130 max 48130 min FullNghs: 48176 ave 48176 max 48176 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 48130 Total # of neighbors = 48176
Ave neighs/atom = 96.26 Ave neighs/atom = 96.352
Neighbor list builds = 6 Neighbor list builds = 6
Dangerous builds = 0 Dangerous builds = 0

88
examples/SPIN/cobalt_fcc/log.30Mar20.spin.cobalt_fcc.g++.4 → examples/SPIN/cobalt_fcc/log.14Apr20.spin.cobalt_fcc.g++.4
View File

@ -1,7 +1,11 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# fcc cobalt in a 3d periodic box # fcc cobalt in a 3d periodic box
clear clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal units metal
atom_style spin atom_style spin
@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (17.7 17.7 17.7)
1 by 2 by 2 MPI processor grid 1 by 2 by 2 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 500 atoms Created 500 atoms
create_atoms CPU = 0.000725985 secs create_atoms CPU = 0.000688791 secs
# setting mass, mag. moments, and interactions for fcc cobalt # setting mass, mag. moments, and interactions for fcc cobalt
@ -85,53 +89,53 @@ Neighbor list info ...
bin: standard bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.664 | 5.664 | 5.664 Mbytes Per MPI rank memory allocation (min/avg/max) = 5.664 | 5.664 | 5.664 Mbytes
Step Time v_magx v_magy v_magnorm PotEng v_emag Temp TotEng Step Time v_magx v_magy v_magnorm PotEng v_emag Temp TotEng
0 0 0 0 1 -2379.0634 -188.09051 100.00543 -2372.6129 0 0 0 0 1 -2285.0679 -94.095041 100.00543 -2278.6175
50 0.005 0 0 1 -2378.7518 -188.09036 95.174807 -2372.6129 50 0.005 0 0 1 -2284.7564 -94.094967 95.176149 -2278.6175
100 0.01 0 0 1 -2377.8926 -188.08965 81.854304 -2372.6129 100 0.01 0 0 1 -2283.8977 -94.094606 81.863661 -2278.6175
150 0.015 0 0 1 -2376.6939 -188.0877 63.270938 -2372.6129 150 0.015 0 0 1 -2282.7006 -94.09362 63.303924 -2278.6175
200 0.02 0 0 1 -2375.4424 -188.08381 43.867262 -2372.6129 200 0.02 0 0 1 -2281.452 -94.091648 43.94572 -2278.6174
250 0.025 0 0 1 -2374.4238 -188.07767 28.075261 -2372.6129 250 0.025 0 0 1 -2280.4374 -94.08853 28.216468 -2278.6174
300 0.03 0 0 1 -2373.8414 -188.06966 19.046222 -2372.6129 300 0.03 0 0 1 -2279.859 -94.084466 19.248729 -2278.6174
350 0.035 0 0 1 -2373.7604 -188.06096 17.79071 -2372.6129 350 0.035 0 0 1 -2279.78 -94.080048 18.024631 -2278.6174
400 0.04 0 0 1 -2374.1016 -188.05326 23.079994 -2372.6129 400 0.04 0 0 1 -2280.1196 -94.076134 23.288369 -2278.6174
450 0.045 0 0 1 -2374.6852 -188.04831 32.127316 -2372.6129 450 0.045 0 0 1 -2280.697 -94.073612 32.240137 -2278.6175
500 0.05 0 0 1 -2375.3032 -188.04737 41.709644 -2372.6129 500 0.05 0 0 1 -2281.305 -94.073124 41.666374 -2278.6175
550 0.055 0 0 1 -2375.7894 -188.05082 49.246292 -2372.6129 550 0.055 0 0 1 -2281.7792 -94.074853 49.019175 -2278.6175
600 0.06 0 0 1 -2376.0615 -188.05795 53.465535 -2372.6129 600 0.06 0 0 1 -2282.0409 -94.078438 53.075365 -2278.6175
650 0.065 0 0 1 -2376.1297 -188.06713 54.522857 -2372.6129 650 0.065 0 0 1 -2282.1031 -94.083056 54.040647 -2278.6175
700 0.07 0 0 1 -2376.0725 -188.07626 53.635521 -2372.6129 700 0.07 0 0 1 -2282.0468 -94.087642 53.167271 -2278.6175
750 0.075 0 0 1 -2375.994 -188.08332 52.419678 -2372.6129 750 0.075 0 0 1 -2281.9765 -94.09119 52.076935 -2278.6174
800 0.08 0 0 1 -2375.9783 -188.08696 52.176558 -2372.6129 800 0.08 0 0 1 -2281.9742 -94.093023 52.041607 -2278.6174
850 0.085 0 0 1 -2376.056 -188.0868 53.380592 -2372.6129 850 0.085 0 0 1 -2282.0669 -94.09296 53.478909 -2278.6174
900 0.09 0 0 1 -2376.196 -188.08348 55.551378 -2372.6129 900 0.09 0 0 1 -2282.2193 -94.091331 55.842481 -2278.6175
950 0.095 0 0 1 -2376.3243 -188.07838 57.540047 -2372.6129 950 0.095 0 0 1 -2282.354 -94.088827 57.930866 -2278.6175
1000 0.1 0 0 1 -2376.3597 -188.07314 58.088674 -2372.6129 1000 0.1 0 0 1 -2282.3885 -94.086262 58.464579 -2278.6175
Loop time of 2.55931 on 4 procs for 1000 steps with 500 atoms Loop time of 2.75 on 4 procs for 1000 steps with 500 atoms
Performance: 3.376 ns/day, 7.109 hours/ns, 390.730 timesteps/s Performance: 3.142 ns/day, 7.639 hours/ns, 363.637 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.62562 | 0.64212 | 0.65317 | 1.3 | 25.09 Pair | 0.57529 | 0.60652 | 0.63664 | 3.2 | 22.06
Neigh | 0.0027432 | 0.0030247 | 0.0032065 | 0.3 | 0.12 Neigh | 0.0026889 | 0.0029447 | 0.0030761 | 0.3 | 0.11
Comm | 0.097173 | 0.10838 | 0.12453 | 3.3 | 4.23 Comm | 0.10943 | 0.14471 | 0.17847 | 7.5 | 5.26
Output | 0.00040555 | 0.00043625 | 0.00050712 | 0.0 | 0.02 Output | 0.00045419 | 0.00050056 | 0.00060511 | 0.0 | 0.02
Modify | 1.8009 | 1.8033 | 1.8049 | 0.1 | 70.46 Modify | 1.9865 | 1.9926 | 1.998 | 0.3 | 72.46
Other | | 0.002061 | | | 0.08 Other | | 0.002738 | | | 0.10
Nlocal: 125 ave 133 max 116 min Nlocal: 125 ave 132 max 116 min
Histogram: 1 0 0 0 0 2 0 0 0 1 Histogram: 1 0 0 0 0 1 1 0 0 1
Nghost: 1099 ave 1108 max 1091 min Nghost: 1099 ave 1108 max 1092 min
Histogram: 1 0 0 0 2 0 0 0 0 1 Histogram: 1 0 0 1 1 0 0 0 0 1
Neighs: 6032.5 ave 6417 max 5489 min Neighs: 6033 ave 6372 max 5495 min
Histogram: 1 0 0 0 0 0 1 1 0 1 Histogram: 1 0 0 0 0 0 0 2 0 1
FullNghs: 12065 ave 13062 max 10970 min FullNghs: 12066 ave 12964 max 10977 min
Histogram: 1 0 0 0 0 2 0 0 0 1 Histogram: 1 0 0 0 0 1 1 0 0 1
Total # of neighbors = 48260 Total # of neighbors = 48264
Ave neighs/atom = 96.52 Ave neighs/atom = 96.528
Neighbor list builds = 6 Neighbor list builds = 6
Dangerous builds = 0 Dangerous builds = 0

142
examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.1 Normal file
View File

@ -0,0 +1,142 @@
LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# hcp cobalt in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice hcp 2.5071
Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.00121403 secs
# setting mass, mag. moments, and interactions for hcp cobalt
mass 1 58.93
set group all spin/random 31 1.72
500 settings made for spin/random
#set group all spin 1.72 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567
#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm pe v_emag temp press etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.59954
ghost atom cutoff = 6.59954
binsize = 3.29977, bins = 4 7 7
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.902 | 7.902 | 7.902 Mbytes
Step Time v_magnorm PotEng v_emag Temp Press TotEng
0 0 0.076558814 -2197.5536 -2.5536882 100.00543 -552.75983 -2191.1032
50 0.005 0.079437931 -2197.3113 -2.6177795 96.18776 -337.75504 -2191.1071
100 0.01 0.079575823 -2196.5768 -2.7375927 84.740309 571.91195 -2191.1109
150 0.015 0.078526145 -2195.4996 -2.8719243 67.984081 1845.185 -2191.1146
200 0.02 0.077001318 -2194.3502 -3.019723 50.107518 3008.9709 -2191.1182
250 0.025 0.077628454 -2193.403 -3.1832392 35.364524 4018.0217 -2191.122
300 0.03 0.077407462 -2192.8618 -3.3557644 26.910583 4535.9542 -2191.126
350 0.035 0.078090775 -2192.8052 -3.5305639 25.971561 4733.0322 -2191.13
400 0.04 0.078594494 -2193.135 -3.6772939 31.026665 4309.2088 -2191.1338
450 0.045 0.079898162 -2193.6965 -3.8044501 39.672566 3591.9593 -2191.1376
500 0.05 0.079885039 -2194.3293 -3.9435795 49.423774 2698.4519 -2191.1414
550 0.055 0.077196547 -2194.8554 -4.0868278 57.523322 1934.2444 -2191.1451
600 0.06 0.075430904 -2195.1797 -4.2355252 62.494025 1597.2543 -2191.1488
650 0.065 0.076510964 -2195.2854 -4.3752086 64.080496 1656.2312 -2191.1522
700 0.07 0.07649426 -2195.2723 -4.5226349 63.825926 1521.7541 -2191.1555
750 0.075 0.076254777 -2195.2746 -4.6937954 63.804162 1505.1323 -2191.1592
800 0.08 0.074211447 -2195.3567 -4.8567561 65.022623 1203.5409 -2191.1627
850 0.085 0.072034236 -2195.5531 -5.0007443 68.003461 900.03381 -2191.1668
900 0.09 0.071097702 -2195.8563 -5.1391578 72.641879 548.08834 -2191.1709
950 0.095 0.072642434 -2196.2007 -5.2853353 77.926596 194.45928 -2191.1743
1000 0.1 0.07306537 -2196.46 -5.4169261 81.891897 -404.70871 -2191.1779
Loop time of 4.78824 on 1 procs for 1000 steps with 500 atoms
Performance: 1.804 ns/day, 13.301 hours/ns, 208.845 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 | 2.3284 | 2.3284 | 2.3284 | 0.0 | 48.63
Neigh | 0.01273 | 0.01273 | 0.01273 | 0.0 | 0.27
Comm | 0.042432 | 0.042432 | 0.042432 | 0.0 | 0.89
Output | 0.0083201 | 0.0083201 | 0.0083201 | 0.0 | 0.17
Modify | 2.3895 | 2.3895 | 2.3895 | 0.0 | 49.90
Other | | 0.006823 | | | 0.14
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2444 ave 2444 max 2444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 27036 ave 27036 max 27036 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 54072 ave 54072 max 54072 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 54072
Ave neighs/atom = 108.144
Neighbor list builds = 6
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04

142
examples/SPIN/cobalt_hcp/log.14Apr20.spin.cobalt_hcp.g++.4 Normal file
View File

@ -0,0 +1,142 @@
LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# hcp cobalt in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice hcp 2.5071
Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000710964 secs
# setting mass, mag. moments, and interactions for hcp cobalt
mass 1 58.93
set group all spin/random 31 1.72
500 settings made for spin/random
#set group all spin 1.72 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567
#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm pe v_emag temp press etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.59954
ghost atom cutoff = 6.59954
binsize = 3.29977, bins = 4 7 7
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.814 | 7.814 | 7.815 Mbytes
Step Time v_magnorm PotEng v_emag Temp Press TotEng
0 0 0.076558814 -2197.5536 -2.5536882 100.00543 -552.75983 -2191.1032
50 0.005 0.079452711 -2197.3115 -2.6266704 96.190558 -328.47868 -2191.1071
100 0.01 0.079678568 -2196.5823 -2.7759025 84.826338 585.21827 -2191.1109
150 0.015 0.078665787 -2195.5034 -2.9426881 68.043637 1872.5465 -2191.1146
200 0.02 0.076875906 -2194.3466 -3.1163511 50.052941 2986.3962 -2191.1181
250 0.025 0.076865073 -2193.3857 -3.2792912 35.095608 4003.4846 -2191.122
300 0.03 0.07675751 -2192.8611 -3.4452905 26.902302 4561.1429 -2191.1259
350 0.035 0.077351833 -2192.8579 -3.6193072 26.792986 4523.2641 -2191.1297
400 0.04 0.077672952 -2193.275 -3.7845654 33.199609 4108.3226 -2191.1336
450 0.045 0.077553541 -2193.9028 -3.9247064 42.874729 3267.3626 -2191.1373
500 0.05 0.076992612 -2194.5433 -4.0593738 52.743363 2317.5276 -2191.1413
550 0.055 0.074971927 -2195.0364 -4.1961092 60.332059 1620.5766 -2191.145
600 0.06 0.072652113 -2195.3154 -4.3458839 64.600641 1265.4418 -2191.1486
650 0.065 0.071405665 -2195.392 -4.5049778 65.734457 1221.4637 -2191.1521
700 0.07 0.072030336 -2195.337 -4.6535106 64.831697 1224.9583 -2191.1553
750 0.075 0.072468553 -2195.2702 -4.7829549 63.746912 1220.2392 -2191.1585
800 0.08 0.071546019 -2195.3271 -4.9161885 64.581676 1134.3858 -2191.1616
850 0.085 0.071414723 -2195.5618 -5.0652271 68.168922 864.52044 -2191.1648
900 0.09 0.073428472 -2195.9219 -5.219789 73.702937 556.14868 -2191.168
950 0.095 0.0745891 -2196.3065 -5.3782699 79.616238 -64.458151 -2191.1711
1000 0.1 0.074027925 -2196.6049 -5.5446493 84.189424 -640.80166 -2191.1746
Loop time of 2.86028 on 4 procs for 1000 steps with 500 atoms
Performance: 3.021 ns/day, 7.945 hours/ns, 349.616 timesteps/s
100.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.6266 | 0.66621 | 0.68577 | 3.0 | 23.29
Neigh | 0.0030921 | 0.0031813 | 0.0032392 | 0.1 | 0.11
Comm | 0.1184 | 0.14023 | 0.18062 | 6.6 | 4.90
Output | 0.0031779 | 0.0032207 | 0.0033176 | 0.1 | 0.11
Modify | 2.0432 | 2.0445 | 2.0467 | 0.1 | 71.48
Other | | 0.002987 | | | 0.10
Nlocal: 125 ave 128 max 121 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Nghost: 1324 ave 1331 max 1318 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 6756.5 ave 6978 max 6543 min
Histogram: 1 1 0 0 0 0 0 0 1 1
FullNghs: 13513 ave 13915 max 13042 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Total # of neighbors = 54052
Ave neighs/atom = 108.104
Neighbor list builds = 6
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

138
examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.1
View File

@ -1,138 +0,0 @@
LAMMPS (18 Feb 2020)
# hcp cobalt in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice hcp 2.5071
Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.00117397 secs
# setting mass, mag. moments, and interactions for hcp cobalt
mass 1 58.93
set group all spin/random 31 1.72
500 settings made for spin/random
#set group all spin 1.72 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567
#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm pe v_emag temp press etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.59954
ghost atom cutoff = 6.59954
binsize = 3.29977, bins = 4 7 7
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.902 | 7.902 | 7.902 Mbytes
Step Time v_magnorm PotEng v_emag Temp Press TotEng
0 0 0.076558814 -2198.4528 -3.4528061 100.00543 -552.75983 -2192.0023
50 0.005 0.07943794 -2198.3999 -3.7088205 98.515758 -366.66997 -2192.0455
100 0.01 0.079575155 -2197.9291 -4.1226604 91.922189 477.47884 -2192
150 0.015 0.078542395 -2197.1155 -4.619238 80.067885 1716.7288 -2191.951
200 0.02 0.077023506 -2196.2933 -5.2897727 65.92849 2936.6679 -2192.0409
250 0.025 0.077700923 -2195.5361 -5.9414484 53.573594 4112.0948 -2192.0805
300 0.03 0.07774657 -2195.1335 -6.6197723 46.804933 4886.8537 -2192.1145
350 0.035 0.078774554 -2195.0914 -7.1946157 47.394499 5379.4752 -2192.0345
400 0.04 0.079370667 -2195.4714 -7.7623965 53.642366 5233.2923 -2192.0114
450 0.045 0.080429623 -2196.099 -8.2844109 63.475259 4737.1962 -2192.0048
500 0.05 0.079683852 -2196.9706 -8.9272785 75.634862 3939.1654 -2192.0921
550 0.055 0.077382015 -2197.7492 -9.5343926 87.113531 3264.2402 -2192.1303
600 0.06 0.076847472 -2198.2648 -10.06509 96.047078 3054.8173 -2192.0697
650 0.065 0.078802112 -2198.4893 -10.530134 100.97465 3136.6247 -2191.9764
700 0.07 0.081063717 -2198.6285 -11.059855 102.79546 3140.6445 -2191.9981
750 0.075 0.082220669 -2198.6954 -11.523126 103.98355 3256.6914 -2191.9883
800 0.08 0.08358463 -2198.9161 -12.013687 106.41036 3159.088 -2192.0525
850 0.085 0.084281202 -2199.3713 -12.539376 112.52518 2845.2477 -2192.1133
900 0.09 0.085232982 -2200.0109 -13.07512 122.49544 2421.3371 -2192.1099
950 0.095 0.085821533 -2200.763 -13.665795 133.25612 1811.7336 -2192.1678
1000 0.1 0.087720262 -2201.3249 -14.148781 142.02569 1381.4755 -2192.1641
Loop time of 5.11405 on 1 procs for 1000 steps with 500 atoms
Performance: 1.689 ns/day, 14.206 hours/ns, 195.540 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.6184 | 2.6184 | 2.6184 | 0.0 | 51.20
Neigh | 0.017383 | 0.017383 | 0.017383 | 0.0 | 0.34
Comm | 0.041471 | 0.041471 | 0.041471 | 0.0 | 0.81
Output | 0.0079777 | 0.0079777 | 0.0079777 | 0.0 | 0.16
Modify | 2.4222 | 2.4222 | 2.4222 | 0.0 | 47.36
Other | | 0.006614 | | | 0.13
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2440 ave 2440 max 2440 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 27405 ave 27405 max 27405 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 54810 ave 54810 max 54810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 54810
Ave neighs/atom = 109.62
Neighbor list builds = 8
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:05

138
examples/SPIN/cobalt_hcp/log.30Mar20.spin.cobalt_hcp.g++.4
View File

@ -1,138 +0,0 @@
LAMMPS (18 Feb 2020)
# hcp cobalt in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice hcp 2.5071
Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000776052 secs
# setting mass, mag. moments, and interactions for hcp cobalt
mass 1 58.93
set group all spin/random 31 1.72
500 settings made for spin/random
#set group all spin 1.72 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567
#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm pe v_emag temp press etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.59954
ghost atom cutoff = 6.59954
binsize = 3.29977, bins = 4 7 7
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.814 | 7.814 | 7.815 Mbytes
Step Time v_magnorm PotEng v_emag Temp Press TotEng
0 0 0.076558814 -2198.4528 -3.4528061 100.00543 -552.75983 -2192.0023
50 0.005 0.079452723 -2198.4072 -3.7248898 98.653871 -355.6344 -2192.0439
100 0.01 0.079678361 -2197.9666 -4.1954903 92.537038 501.20706 -2191.9979
150 0.015 0.078687908 -2197.1706 -4.7537644 80.964751 1772.0425 -2191.9483
200 0.02 0.076916898 -2196.3559 -5.4825199 66.80147 2968.8218 -2192.0472
250 0.025 0.076907901 -2195.5231 -6.0861726 53.985569 4164.2625 -2192.0409
300 0.03 0.077038948 -2195.071 -6.6943145 47.311565 4988.4746 -2192.0194
350 0.035 0.077979283 -2195.1414 -7.3218915 48.534273 5254.6456 -2192.0109
400 0.04 0.07796524 -2195.6001 -7.8825889 56.349464 5048.2463 -2191.9655
450 0.045 0.077261728 -2196.3704 -8.4695209 67.704551 4408.9497 -2192.0035
500 0.05 0.076909669 -2197.2119 -9.052699 80.062881 3672.8649 -2192.0478
550 0.055 0.076415935 -2197.9172 -9.6112977 90.952566 3157.7887 -2192.0507
600 0.06 0.075747974 -2198.3462 -10.124141 98.466889 3034.2314 -2191.9951
650 0.065 0.075037422 -2198.7367 -10.841596 103.22412 2930.0194 -2192.0787
700 0.07 0.073914153 -2198.9398 -11.537889 106.34918 3093.1625 -2192.0802
750 0.075 0.072420939 -2199.0757 -12.200264 108.80364 3202.7901 -2192.0578
800 0.08 0.071916376 -2199.4019 -12.931771 112.92157 3057.8306 -2192.1184
850 0.085 0.071169869 -2199.8591 -13.584472 120.32048 2903.2418 -2192.0983
900 0.09 0.06872929 -2200.6078 -14.339881 130.25988 2313.3788 -2192.2059
950 0.095 0.066974892 -2201.3479 -14.990231 141.56669 1806.6278 -2192.2168
1000 0.1 0.066224007 -2201.9613 -15.563509 152.12084 1504.6623 -2192.1494
Loop time of 2.93458 on 4 procs for 1000 steps with 500 atoms
Performance: 2.944 ns/day, 8.152 hours/ns, 340.765 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.70936 | 0.73135 | 0.74613 | 1.6 | 24.92
Neigh | 0.0040097 | 0.0042623 | 0.0043731 | 0.2 | 0.15
Comm | 0.10633 | 0.12265 | 0.14235 | 3.7 | 4.18
Output | 0.0031571 | 0.0031891 | 0.0032747 | 0.1 | 0.11
Modify | 2.067 | 2.0704 | 2.0733 | 0.2 | 70.55
Other | | 0.00272 | | | 0.09
Nlocal: 125 ave 129 max 122 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Nghost: 1322.5 ave 1330 max 1315 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 6854.5 ave 7053 max 6684 min
Histogram: 2 0 0 0 0 0 0 1 0 1
FullNghs: 13709 ave 14212 max 13335 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Total # of neighbors = 54836
Ave neighs/atom = 109.672
Neighbor list builds = 8
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

30
examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.1 → examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_cut.g++.1
View File

@ -1,7 +1,11 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# bcc iron in a 3d periodic box # bcc iron in a 3d periodic box
clear clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal units metal
atom_style spin atom_style spin
@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 3456 atoms Created 3456 atoms
create_atoms CPU = 0.00202107 secs create_atoms CPU = 0.00106382 secs
# setting mass, mag. moments, and interactions for bcc iron # setting mass, mag. moments, and interactions for bcc iron
@ -88,23 +92,23 @@ Neighbor list info ...
bin: none bin: none
Per MPI rank memory allocation (min/avg/max) = 13.4 | 13.4 | 13.4 Mbytes Per MPI rank memory allocation (min/avg/max) = 13.4 | 13.4 | 13.4 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 2.1474527e-35 -768.37511 -15560.055 -15515.394 0 0 -1 0 0 1 1.0737264e-35 -384.18755 -15175.868 -15131.207
50 0.005 -1 -2.7722752e-10 -2.1828666e-10 1 1.3769384e-08 -768.35793 -15558.423 -15515.394 50 0.005 -1 -2.7725069e-10 -2.182903e-10 1 6.8851185e-09 -384.17896 -15174.244 -15131.207
100 0.01 -1 -2.0983066e-09 -1.7330951e-09 1 2.0077771e-08 -768.30868 -15553.81 -15515.394 100 0.01 -1 -2.0990209e-09 -1.7332235e-09 1 1.0040825e-08 -384.15433 -15169.655 -15131.207
Loop time of 7.77893 on 1 procs for 100 steps with 3456 atoms Loop time of 7.47017 on 1 procs for 100 steps with 3456 atoms
Performance: 0.111 ns/day, 216.081 hours/ns, 12.855 timesteps/s Performance: 0.116 ns/day, 207.505 hours/ns, 13.387 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 3.5657 | 3.5657 | 3.5657 | 0.0 | 45.84 Pair | 3.1998 | 3.1998 | 3.1998 | 0.0 | 42.83
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.013513 | 0.013513 | 0.013513 | 0.0 | 0.17 Comm | 0.015094 | 0.015094 | 0.015094 | 0.0 | 0.20
Output | 0.0059838 | 0.0059838 | 0.0059838 | 0.0 | 0.08 Output | 0.006531 | 0.006531 | 0.006531 | 0.0 | 0.09
Modify | 4.1897 | 4.1897 | 4.1897 | 0.0 | 53.86 Modify | 4.2443 | 4.2443 | 4.2443 | 0.0 | 56.82
Other | | 0.003969 | | | 0.05 Other | | 0.004467 | | | 0.06
Nlocal: 3456 ave 3456 max 3456 min Nlocal: 3456 ave 3456 max 3456 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

30
examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_cut.g++.4 → examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_cut.g++.4
View File

@ -1,7 +1,11 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# bcc iron in a 3d periodic box # bcc iron in a 3d periodic box
clear clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal units metal
atom_style spin atom_style spin
@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 2 by 2 MPI processor grid 1 by 2 by 2 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 3456 atoms Created 3456 atoms
create_atoms CPU = 0.00133705 secs create_atoms CPU = 0.00132084 secs
# setting mass, mag. moments, and interactions for bcc iron # setting mass, mag. moments, and interactions for bcc iron
@ -88,23 +92,23 @@ Neighbor list info ...
bin: none bin: none
Per MPI rank memory allocation (min/avg/max) = 9.217 | 9.217 | 9.217 Mbytes Per MPI rank memory allocation (min/avg/max) = 9.217 | 9.217 | 9.217 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 2.1474527e-35 -768.37511 -15560.055 -15515.394 0 0 -1 0 0 1 1.0737264e-35 -384.18755 -15175.868 -15131.207
50 0.005 -1 9.6204015e-11 -3.3767807e-10 1 1.338105e-08 -768.35767 -15558.438 -15515.394 50 0.005 -1 9.6205501e-11 -3.3769045e-10 1 6.6909444e-09 -384.17884 -15174.259 -15131.207
100 0.01 -1 7.8881609e-10 -2.7017321e-09 1 1.9622256e-08 -768.30769 -15553.868 -15515.394 100 0.01 -1 7.8887025e-10 -2.7021386e-09 1 9.8130686e-09 -384.15383 -15169.712 -15131.207
Loop time of 2.28536 on 4 procs for 100 steps with 3456 atoms Loop time of 2.27865 on 4 procs for 100 steps with 3456 atoms
Performance: 0.378 ns/day, 63.482 hours/ns, 43.757 timesteps/s Performance: 0.379 ns/day, 63.296 hours/ns, 43.886 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads 99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.92255 | 0.92511 | 0.92921 | 0.3 | 40.48 Pair | 0.80959 | 0.8184 | 0.82996 | 0.9 | 35.92
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.022256 | 0.026523 | 0.029107 | 1.7 | 1.16 Comm | 0.035061 | 0.046857 | 0.055443 | 3.9 | 2.06
Output | 0.0018489 | 0.0018537 | 0.0018642 | 0.0 | 0.08 Output | 0.0018592 | 0.0018642 | 0.0018783 | 0.0 | 0.08
Modify | 1.3298 | 1.3301 | 1.3303 | 0.0 | 58.20 Modify | 1.4085 | 1.4095 | 1.41 | 0.1 | 61.86
Other | | 0.001781 | | | 0.08 Other | | 0.002023 | | | 0.09
Nlocal: 864 ave 864 max 864 min Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0

36
examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.1 → examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_ewald.g++.1
View File

@ -1,7 +1,11 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# bcc iron in a 3d periodic box # bcc iron in a 3d periodic box
clear clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal units metal
atom_style spin atom_style spin
@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 3456 atoms Created 3456 atoms
create_atoms CPU = 0.00196004 secs create_atoms CPU = 0.00187302 secs
# setting mass, mag. moments, and interactions for bcc iron # setting mass, mag. moments, and interactions for bcc iron
@ -69,8 +73,8 @@ run 100
EwaldDipoleSpin initialization ... EwaldDipoleSpin initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:332) using 12-bit tables for long-range coulomb (../kspace.cpp:332)
G vector (1/distance) = 0.324623 G vector (1/distance) = 0.324623
estimated absolute RMS force accuracy = 7.95231e-79 estimated absolute RMS force accuracy = 1.69788e-59
estimated relative force accuracy = 5.52258e-80 estimated relative force accuracy = 1.17911e-60
KSpace vectors: actual max1d max3d = 2084 10 4630 KSpace vectors: actual max1d max3d = 2084 10 4630
kxmax kymax kzmax = 10 10 10 kxmax kymax kzmax = 10 10 10
Neighbor list info ... Neighbor list info ...
@ -97,24 +101,24 @@ Neighbor list info ...
bin: none bin: none
Per MPI rank memory allocation (min/avg/max) = 30.07 | 30.07 | 30.07 Mbytes Per MPI rank memory allocation (min/avg/max) = 30.07 | 30.07 | 30.07 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 5.1745772e-37 -767.88567 -15559.577 -15514.916 0 0 -1 0 0 1 2.5872886e-37 -383.94283 -15175.635 -15130.974
50 0.005 -1 4.3660916e-09 -2.1918692e-09 1 1.06962e-09 -767.86847 -15557.945 -15514.916 50 0.005 -1 4.3660908e-09 -2.1918693e-09 1 5.3484784e-10 -383.93423 -15174.011 -15130.974
100 0.01 -1 9.9854966e-09 -4.2823677e-09 1 4.6535258e-09 -767.81917 -15553.332 -15514.916 100 0.01 -1 9.9854743e-09 -4.282369e-09 1 2.3273467e-09 -383.90957 -15169.421 -15130.974
Loop time of 25.018 on 1 procs for 100 steps with 3456 atoms Loop time of 24.8682 on 1 procs for 100 steps with 3456 atoms
Performance: 0.035 ns/day, 694.944 hours/ns, 3.997 timesteps/s Performance: 0.035 ns/day, 690.783 hours/ns, 4.021 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 4.8287 | 4.8287 | 4.8287 | 0.0 | 19.30 Pair | 4.6097 | 4.6097 | 4.6097 | 0.0 | 18.54
Kspace | 10.312 | 10.312 | 10.312 | 0.0 | 41.22 Kspace | 10.303 | 10.303 | 10.303 | 0.0 | 41.43
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 0.06 Comm | 0.015258 | 0.015258 | 0.015258 | 0.0 | 0.06
Output | 0.0060771 | 0.0060771 | 0.0060771 | 0.0 | 0.02 Output | 0.006583 | 0.006583 | 0.006583 | 0.0 | 0.03
Modify | 9.8533 | 9.8533 | 9.8533 | 0.0 | 39.38 Modify | 9.9285 | 9.9285 | 9.9285 | 0.0 | 39.92
Other | | 0.004097 | | | 0.02 Other | | 0.004751 | | | 0.02
Nlocal: 3456 ave 3456 max 3456 min Nlocal: 3456 ave 3456 max 3456 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

38
examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_ewald.g++.4 → examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_ewald.g++.4
View File

@ -1,7 +1,11 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# bcc iron in a 3d periodic box # bcc iron in a 3d periodic box
clear clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal units metal
atom_style spin atom_style spin
@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 2 by 2 MPI processor grid 1 by 2 by 2 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 3456 atoms Created 3456 atoms
create_atoms CPU = 0.000954151 secs create_atoms CPU = 0.000773907 secs
# setting mass, mag. moments, and interactions for bcc iron # setting mass, mag. moments, and interactions for bcc iron
@ -69,8 +73,8 @@ run 100
EwaldDipoleSpin initialization ... EwaldDipoleSpin initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:332) using 12-bit tables for long-range coulomb (../kspace.cpp:332)
G vector (1/distance) = 0.324623 G vector (1/distance) = 0.324623
estimated absolute RMS force accuracy = 0 estimated absolute RMS force accuracy = 2.94041e-64
estimated relative force accuracy = 0 estimated relative force accuracy = 2.042e-65
KSpace vectors: actual max1d max3d = 2084 10 4630 KSpace vectors: actual max1d max3d = 2084 10 4630
kxmax kymax kzmax = 10 10 10 kxmax kymax kzmax = 10 10 10
Neighbor list info ... Neighbor list info ...
@ -97,24 +101,24 @@ Neighbor list info ...
bin: none bin: none
Per MPI rank memory allocation (min/avg/max) = 25.89 | 25.89 | 25.89 Mbytes Per MPI rank memory allocation (min/avg/max) = 25.89 | 25.89 | 25.89 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 7.0215129e-37 -767.88567 -15559.577 -15514.916 0 0 -1 0 0 1 3.5107565e-37 -383.94283 -15175.635 -15130.974
50 0.005 -1 4.3196063e-09 -2.1966927e-09 1 1.0343915e-09 -767.86822 -15557.96 -15514.916 50 0.005 -1 4.3196054e-09 -2.1966927e-09 1 5.1723249e-10 -383.93411 -15174.026 -15130.974
100 0.01 -1 9.7636593e-09 -4.3236953e-09 1 4.4886362e-09 -767.81819 -15553.39 -15514.916 100 0.01 -1 9.7636345e-09 -4.3236965e-09 1 2.2448849e-09 -383.90908 -15169.479 -15130.974
Loop time of 6.6465 on 4 procs for 100 steps with 3456 atoms Loop time of 7.03264 on 4 procs for 100 steps with 3456 atoms
Performance: 0.130 ns/day, 184.625 hours/ns, 15.046 timesteps/s Performance: 0.123 ns/day, 195.351 hours/ns, 14.219 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads 99.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.2385 | 1.252 | 1.279 | 1.4 | 18.84 Pair | 1.1743 | 1.207 | 1.2416 | 2.2 | 17.16
Kspace | 2.5335 | 2.5456 | 2.5582 | 0.6 | 38.30 Kspace | 2.6173 | 2.6542 | 2.7273 | 2.7 | 37.74
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.026179 | 0.042528 | 0.054258 | 5.0 | 0.64 Comm | 0.042837 | 0.11362 | 0.1882 | 16.9 | 1.62
Output | 0.0018868 | 0.001893 | 0.0019078 | 0.0 | 0.03 Output | 0.0018778 | 0.0018882 | 0.0019088 | 0.0 | 0.03
Modify | 2.801 | 2.8024 | 2.8039 | 0.1 | 42.16 Modify | 3.0484 | 3.0535 | 3.0606 | 0.3 | 43.42
Other | | 0.002123 | | | 0.03 Other | | 0.002387 | | | 0.03
Nlocal: 864 ave 864 max 864 min Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0
@ -132,4 +136,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:06 Total wall time: 0:00:07

32
examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.1 → examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_pppm.g++.1
View File

@ -1,7 +1,11 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# bcc iron in a 3d periodic box # bcc iron in a 3d periodic box
clear clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal units metal
atom_style spin atom_style spin
@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 3456 atoms Created 3456 atoms
create_atoms CPU = 0.00161791 secs create_atoms CPU = 0.00192595 secs
# setting mass, mag. moments, and interactions for bcc iron # setting mass, mag. moments, and interactions for bcc iron
@ -99,24 +103,24 @@ Neighbor list info ...
bin: none bin: none
Per MPI rank memory allocation (min/avg/max) = 16.27 | 16.27 | 16.27 Mbytes Per MPI rank memory allocation (min/avg/max) = 16.27 | 16.27 | 16.27 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 7.5993542e-37 -767.89759 -15559.59 -15514.929 0 0 -1 0 0 1 3.7996771e-37 -383.94879 -15175.641 -15130.98
50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 1.0281024e-09 -767.88039 -15557.958 -15514.929 50 0.005 -1 3.6585337e-09 -1.9445403e-09 1 5.1408909e-10 -383.94019 -15174.017 -15130.98
100 0.01 -1 7.3585728e-09 -3.8640878e-09 1 4.0389855e-09 -767.83109 -15553.345 -15514.929 100 0.01 -1 7.3585736e-09 -3.8640869e-09 1 2.0200831e-09 -383.91553 -15169.428 -15130.98
Loop time of 15.3675 on 1 procs for 100 steps with 3456 atoms Loop time of 15.1465 on 1 procs for 100 steps with 3456 atoms
Performance: 0.056 ns/day, 426.874 hours/ns, 6.507 timesteps/s Performance: 0.057 ns/day, 420.737 hours/ns, 6.602 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 4.8225 | 4.8225 | 4.8225 | 0.0 | 31.38 Pair | 4.6008 | 4.6008 | 4.6008 | 0.0 | 30.38
Kspace | 0.67714 | 0.67714 | 0.67714 | 0.0 | 4.41 Kspace | 0.65995 | 0.65995 | 0.65995 | 0.0 | 4.36
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.013798 | 0.013798 | 0.013798 | 0.0 | 0.09 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 0.10
Output | 0.006103 | 0.006103 | 0.006103 | 0.0 | 0.04 Output | 0.0065951 | 0.0065951 | 0.0065951 | 0.0 | 0.04
Modify | 9.8438 | 9.8438 | 9.8438 | 0.0 | 64.06 Modify | 9.8589 | 9.8589 | 9.8589 | 0.0 | 65.09
Other | | 0.004046 | | | 0.03 Other | | 0.005332 | | | 0.04
Nlocal: 3456 ave 3456 max 3456 min Nlocal: 3456 ave 3456 max 3456 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

32
examples/SPIN/dipole_spin/log.30Mar20.spin.iron_dipole_pppm.g++.4 → examples/SPIN/dipole_spin/log.14Apr20.spin.iron_dipole_pppm.g++.4
View File

@ -1,7 +1,11 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# bcc iron in a 3d periodic box # bcc iron in a 3d periodic box
clear clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal units metal
atom_style spin atom_style spin
@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
1 by 2 by 2 MPI processor grid 1 by 2 by 2 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 3456 atoms Created 3456 atoms
create_atoms CPU = 0.000971079 secs create_atoms CPU = 0.0007658 secs
# setting mass, mag. moments, and interactions for bcc iron # setting mass, mag. moments, and interactions for bcc iron
@ -99,24 +103,24 @@ Neighbor list info ...
bin: none bin: none
Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 4.6346382e-37 -767.89759 -15559.59 -15514.929 0 0 -1 0 0 1 2.3173191e-37 -383.94879 -15175.641 -15130.98
50 0.005 -1 3.6593054e-09 -1.9379563e-09 1 9.9494035e-10 -767.88014 -15557.972 -15514.929 50 0.005 -1 3.6593053e-09 -1.9379563e-09 1 4.9750695e-10 -383.94007 -15174.032 -15130.98
100 0.01 -1 7.3731919e-09 -3.8151563e-09 1 3.9088598e-09 -767.8301 -15553.402 -15514.929 100 0.01 -1 7.3731899e-09 -3.8151552e-09 1 1.9550037e-09 -383.91504 -15169.485 -15130.98
Loop time of 4.2664 on 4 procs for 100 steps with 3456 atoms Loop time of 4.3717 on 4 procs for 100 steps with 3456 atoms
Performance: 0.203 ns/day, 118.511 hours/ns, 23.439 timesteps/s Performance: 0.198 ns/day, 121.436 hours/ns, 22.874 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads 100.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.2363 | 1.2472 | 1.2582 | 0.7 | 29.23 Pair | 1.1624 | 1.1869 | 1.2125 | 1.8 | 27.15
Kspace | 0.21574 | 0.2267 | 0.23779 | 1.6 | 5.31 Kspace | 0.24468 | 0.26758 | 0.29157 | 3.6 | 6.12
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.024395 | 0.024487 | 0.024633 | 0.1 | 0.57 Comm | 0.027149 | 0.030758 | 0.033902 | 1.7 | 0.70
Output | 0.0018759 | 0.0018809 | 0.001894 | 0.0 | 0.04 Output | 0.0030079 | 0.0030248 | 0.0030622 | 0.0 | 0.07
Modify | 2.7639 | 2.7641 | 2.7643 | 0.0 | 64.79 Modify | 2.8782 | 2.8806 | 2.8837 | 0.1 | 65.89
Other | | 0.00197 | | | 0.05 Other | | 0.002793 | | | 0.06
Nlocal: 864 ave 864 max 864 min Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0

141
examples/SPIN/iron/log.14Apr20.spin.iron.g++.1 Normal file
View File

@ -0,0 +1,141 @@
LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# bcc iron in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.00103498 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin/random 31 2.2
250 settings made for spin/random
# set group all spin 2.2 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.77337
ghost atom cutoff = 5.77337
binsize = 2.88668, bins = 5 5 5
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes
Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng
0 0 0.076456975 4554.5462 100.00358 -0.42895634 3.2186929 -1070.429 394.43342 -1067.2103
50 0.005 0.076456974 4671.3033 96.520068 -0.43128393 3.1065733 -1070.3169 707.2166 -1067.2103
100 0.01 0.076456983 4793.2674 86.525198 -0.43550567 2.7848806 -1069.9952 1456.8628 -1067.2103
150 0.015 0.076456973 4894.1924 71.664875 -0.44035101 2.3065896 -1069.5169 2510.4447 -1067.2103
200 0.02 0.076456944 4859.9379 54.610496 -0.44591875 1.7576812 -1068.968 3686.7124 -1067.2103
250 0.025 0.076456953 4636.3427 38.560198 -0.45258831 1.2410899 -1068.4514 4757.3215 -1067.2103
300 0.03 0.076457027 4333.5734 26.459387 -0.45961266 0.85161592 -1068.0619 5505.1963 -1067.2103
350 0.035 0.076457102 4124.1453 20.205123 -0.46569388 0.65031758 -1067.8606 5768.9329 -1067.2103
400 0.04 0.076457116 4064.6843 20.142986 -0.47038245 0.64831763 -1067.8586 5521.4162 -1067.2103
450 0.045 0.076457072 4076.2576 25.084719 -0.4741092 0.80737114 -1068.0176 4890.8714 -1067.2103
500 0.05 0.076457001 4105.5788 32.863873 -0.47765283 1.0577493 -1068.268 4093.2603 -1067.2103
550 0.055 0.076456962 4109.0613 41.126745 -0.48188168 1.3236962 -1068.534 3337.5111 -1067.2103
600 0.06 0.076456996 3993.3891 47.996188 -0.48790867 1.5447946 -1068.7551 2767.4353 -1067.2103
650 0.065 0.076457077 3776.2342 52.386407 -0.49621451 1.6860972 -1068.8964 2458.9058 -1067.2103
700 0.07 0.076457137 3586.7963 54.031337 -0.50582777 1.7390405 -1068.9493 2397.5333 -1067.2103
750 0.075 0.076457135 3535.1994 53.389736 -0.51542639 1.7183901 -1068.9287 2514.1889 -1067.2103
800 0.08 0.076457118 3585.6546 51.428399 -0.52423597 1.6552629 -1068.8655 2732.6669 -1067.2103
850 0.085 0.076457118 3634.4891 49.293001 -0.53165471 1.5865335 -1068.7968 2977.6259 -1067.2103
900 0.09 0.076457126 3660.3333 47.999274 -0.53780479 1.5448939 -1068.7552 3176.4112 -1067.2103
950 0.095 0.076457129 3671.3259 48.180409 -0.54376787 1.5507239 -1068.761 3283.2242 -1067.2103
1000 0.1 0.076457139 3628.6038 49.917341 -0.55029097 1.6066284 -1068.8169 3283.2361 -1067.2103
Loop time of 1.66624 on 1 procs for 1000 steps with 250 atoms
Performance: 5.185 ns/day, 4.628 hours/ns, 600.152 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.73884 | 0.73884 | 0.73884 | 0.0 | 44.34
Neigh | 0.0045731 | 0.0045731 | 0.0045731 | 0.0 | 0.27
Comm | 0.023681 | 0.023681 | 0.023681 | 0.0 | 1.42
Output | 0.0042441 | 0.0042441 | 0.0042441 | 0.0 | 0.25
Modify | 0.89131 | 0.89131 | 0.89131 | 0.0 | 53.49
Other | | 0.003589 | | | 0.22
Nlocal: 250 ave 250 max 250 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1407 ave 1407 max 1407 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7868 ave 7868 max 7868 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 15736 ave 15736 max 15736 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 15736
Ave neighs/atom = 62.944
Neighbor list builds = 6
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:01

141
examples/SPIN/iron/log.14Apr20.spin.iron.g++.4 Normal file
View File

@ -0,0 +1,141 @@
LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# bcc iron in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.000688791 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin/random 31 2.2
250 settings made for spin/random
# set group all spin 2.2 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.77337
ghost atom cutoff = 5.77337
binsize = 2.88668, bins = 5 5 5
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.766 | 7.766 | 7.766 Mbytes
Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng
0 0 0.076456975 4554.5462 100.00358 -0.42895634 3.2186929 -1070.429 394.43342 -1067.2103
50 0.005 0.076456995 4714.366 96.279315 -0.42705836 3.0988245 -1070.3091 714.16563 -1067.2103
100 0.01 0.076457028 4844.7708 86.007787 -0.43034795 2.7682274 -1069.9785 1479.8537 -1067.2103
150 0.015 0.076457073 4938.5943 70.888778 -0.43554708 2.2816103 -1069.4919 2538.6386 -1067.2103
200 0.02 0.076457107 4910.2627 53.612031 -0.44069391 1.7255448 -1068.9358 3702.0713 -1067.2103
250 0.025 0.07645713 4705.3075 37.374184 -0.44525189 1.2029171 -1068.4132 4749.8323 -1067.2103
300 0.03 0.076457162 4418.4389 25.117093 -0.44873668 0.80841314 -1068.0187 5473.2266 -1067.2103
350 0.035 0.07645722 4233.0963 18.792985 -0.45135838 0.60486682 -1067.8151 5710.4039 -1067.2103
400 0.04 0.07645726 4204.002 18.876267 -0.4546575 0.60754729 -1067.8178 5437.712 -1067.2103
450 0.045 0.076457242 4221.8277 24.290539 -0.45989731 0.78180986 -1067.9921 4788.1384 -1067.2103
500 0.05 0.076457208 4226.337 32.849365 -0.46668115 1.0572823 -1068.2676 3961.2587 -1067.2103
550 0.055 0.076457211 4195.1414 42.028524 -0.47379263 1.3527207 -1068.563 3159.4718 -1067.2103
600 0.06 0.076457222 4043.6401 49.722783 -0.48155951 1.6003664 -1068.8106 2554.4057 -1067.2103
650 0.065 0.07645721 3784.8692 54.624328 -0.49066003 1.7581264 -1068.9684 2266.0816 -1067.2103
700 0.07 0.076457187 3576.7472 56.274292 -0.49932577 1.8112318 -1069.0215 2298.3908 -1067.2103
750 0.075 0.07645717 3531.6724 55.083486 -0.50591093 1.7729047 -1068.9832 2557.6667 -1067.2103
800 0.08 0.076457176 3593.0894 52.172747 -0.51103604 1.6792204 -1068.8895 2933.0411 -1067.2103
850 0.085 0.076457206 3688.4988 48.957423 -0.51573858 1.5757327 -1068.786 3313.8291 -1067.2103
900 0.09 0.076457231 3788.943 46.719714 -0.52043742 1.5037103 -1068.714 3600.8734 -1067.2103
950 0.095 0.076457251 3854.0552 46.272425 -0.52460019 1.4893139 -1068.6996 3718.2987 -1067.2103
1000 0.1 0.076457302 3859.0984 47.806309 -0.52719778 1.5386831 -1068.749 3641.2287 -1067.2103
Loop time of 1.55258 on 4 procs for 1000 steps with 250 atoms
Performance: 5.565 ns/day, 4.313 hours/ns, 644.089 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 | 0.2109 | 0.21798 | 0.22568 | 1.1 | 14.04
Neigh | 0.0011308 | 0.0011812 | 0.0012279 | 0.1 | 0.08
Comm | 0.074407 | 0.082247 | 0.090297 | 2.0 | 5.30
Output | 0.0019011 | 0.0019355 | 0.0020187 | 0.1 | 0.12
Modify | 1.2468 | 1.2477 | 1.249 | 0.1 | 80.36
Other | | 0.001532 | | | 0.10
Nlocal: 62.5 ave 66 max 60 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Nghost: 846.25 ave 861 max 831 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs: 1962.25 ave 2091 max 1866 min
Histogram: 1 0 0 2 0 0 0 0 0 1
FullNghs: 3924.5 ave 4138 max 3771 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Total # of neighbors = 15698
Ave neighs/atom = 62.792
Neighbor list builds = 6
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:01

76
examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.1 → examples/SPIN/iron/log.14Apr20.spin.iron_cubic.g++.1
View File

@ -1,7 +1,11 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# bcc iron in a 3d periodic box # bcc iron in a 3d periodic box
clear clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal units metal
atom_style spin atom_style spin
@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 250 atoms Created 250 atoms
create_atoms CPU = 0.000488997 secs create_atoms CPU = 0.000530005 secs
# setting mass, mag. moments, and interactions for bcc iron # setting mass, mag. moments, and interactions for bcc iron
@ -81,53 +85,53 @@ Neighbor list info ...
bin: standard bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364 0 0 -1 0 0 1 0 -27.791345 -1097.7914 -1094.5727
50 0.005 -1 0 0 1 0 -55.581417 -1125.4672 -1122.364 50 0.005 -1 0 0 1 0 -27.790708 -1097.6764 -1094.5727
100 0.01 -1 0 0 1 0 -55.577759 -1125.1389 -1122.364 100 0.01 -1 0 0 1 0 -27.788879 -1097.3499 -1094.5727
150 0.015 -1 0 0 1 0 -55.57219 -1124.6538 -1122.364 150 0.015 -1 0 0 1 0 -27.78609 -1096.8672 -1094.5727
200 0.02 -1 0 0 1 0 -55.565438 -1124.099 -1122.364 200 0.02 -1 0 0 1 0 -27.782705 -1096.3147 -1094.5727
250 0.025 -1 0 0 1 0 -55.558379 -1123.5779 -1122.364 250 0.025 -1 0 0 1 0 -27.779157 -1095.7952 -1094.5727
300 0.03 -1 0 0 1 0 -55.551886 -1123.1862 -1122.364 300 0.03 -1 0 0 1 0 -27.775883 -1095.4038 -1094.5727
350 0.035 -1 0 0 1 0 -55.546675 -1122.9858 -1122.364 350 0.035 -1 0 0 1 0 -27.773241 -1095.2023 -1094.5727
400 0.04 -1 0 0 1 0 -55.543187 -1122.9869 -1122.364 400 0.04 -1 0 0 1 0 -27.771451 -1095.201 -1094.5727
450 0.045 -1 0 0 1 0 -55.54154 -1123.1498 -1122.364 450 0.045 -1 0 0 1 0 -27.770578 -1095.3608 -1094.5727
500 0.05 -1 0 0 1 0 -55.541574 -1123.4037 -1122.364 500 0.05 -1 0 0 1 0 -27.770546 -1095.6113 -1094.5727
550 0.055 -1 0 0 1 0 -55.542941 -1123.672 -1122.364 550 0.055 -1 0 0 1 0 -27.771185 -1095.8764 -1094.5727
600 0.06 -1 0 0 1 0 -55.545209 -1123.8931 -1122.364 600 0.06 -1 0 0 1 0 -27.772282 -1096.0948 -1094.5727
650 0.065 -1 0 0 1 0 -55.547951 -1124.0315 -1122.364 650 0.065 -1 0 0 1 0 -27.773629 -1096.2313 -1094.5727
700 0.07 -1 0 0 1 0 -55.550801 -1124.0798 -1122.364 700 0.07 -1 0 0 1 0 -27.775042 -1096.2787 -1094.5727
750 0.075 -1 0 0 1 0 -55.553483 -1124.0546 -1122.364 750 0.075 -1 0 0 1 0 -27.776384 -1096.2534 -1094.5727
800 0.08 -1 0 0 1 0 -55.555816 -1123.9877 -1122.364 800 0.08 -1 0 0 1 0 -27.777564 -1096.1872 -1094.5727
850 0.085 -1 0 0 1 0 -55.557706 -1123.916 -1122.364 850 0.085 -1 0 0 1 0 -27.778533 -1096.117 -1094.5727
900 0.09 -1 0 0 1 0 -55.55913 -1123.8714 -1122.364 900 0.09 -1 0 0 1 0 -27.779276 -1096.0741 -1094.5727
950 0.095 -1 0 0 1 0 -55.560111 -1123.8726 -1122.364 950 0.095 -1 0 0 1 0 -27.779802 -1096.0771 -1094.5727
1000 0.1 -1 0 0 1 0 -55.560705 -1123.9215 -1122.364 1000 0.1 -1 0 0 1 0 -27.780134 -1096.1278 -1094.5727
Loop time of 1.70785 on 1 procs for 1000 steps with 250 atoms Loop time of 1.70062 on 1 procs for 1000 steps with 250 atoms
Performance: 5.059 ns/day, 4.744 hours/ns, 585.533 timesteps/s Performance: 5.080 ns/day, 4.724 hours/ns, 588.019 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.78812 | 0.78812 | 0.78812 | 0.0 | 46.15 Pair | 0.72617 | 0.72617 | 0.72617 | 0.0 | 42.70
Neigh | 0.0046611 | 0.0046611 | 0.0046611 | 0.0 | 0.27 Neigh | 0.0045958 | 0.0045958 | 0.0045958 | 0.0 | 0.27
Comm | 0.022918 | 0.022918 | 0.022918 | 0.0 | 1.34 Comm | 0.023132 | 0.023132 | 0.023132 | 0.0 | 1.36
Output | 0.0034437 | 0.0034437 | 0.0034437 | 0.0 | 0.20 Output | 0.0035856 | 0.0035856 | 0.0035856 | 0.0 | 0.21
Modify | 0.88529 | 0.88529 | 0.88529 | 0.0 | 51.84 Modify | 0.93966 | 0.93966 | 0.93966 | 0.0 | 55.25
Other | | 0.003416 | | | 0.20 Other | | 0.003483 | | | 0.20
Nlocal: 250 ave 250 max 250 min Nlocal: 250 ave 250 max 250 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1415 ave 1415 max 1415 min Nghost: 1415 ave 1415 max 1415 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7873 ave 7873 max 7873 min Neighs: 7872 ave 7872 max 7872 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 15746 ave 15746 max 15746 min FullNghs: 15744 ave 15744 max 15744 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 15746 Total # of neighbors = 15744
Ave neighs/atom = 62.984 Ave neighs/atom = 62.976
Neighbor list builds = 6 Neighbor list builds = 6
Dangerous builds = 0 Dangerous builds = 0
# min_style spin # min_style spin

76
examples/SPIN/iron/log.30Mar20.spin.iron_cubic.g++.4 → examples/SPIN/iron/log.14Apr20.spin.iron_cubic.g++.4
View File

@ -1,7 +1,11 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# bcc iron in a 3d periodic box # bcc iron in a 3d periodic box
clear clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal units metal
atom_style spin atom_style spin
@ -19,7 +23,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
1 by 2 by 2 MPI processor grid 1 by 2 by 2 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 250 atoms Created 250 atoms
create_atoms CPU = 0.00102901 secs create_atoms CPU = 0.00071311 secs
# setting mass, mag. moments, and interactions for bcc iron # setting mass, mag. moments, and interactions for bcc iron
@ -81,53 +85,53 @@ Neighbor list info ...
bin: standard bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.766 | 7.766 | 7.766 Mbytes Per MPI rank memory allocation (min/avg/max) = 7.766 | 7.766 | 7.766 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364 0 0 -1 0 0 1 0 -27.791345 -1097.7914 -1094.5727
50 0.005 -1 0 0 1 0 -55.581457 -1125.4635 -1122.364 50 0.005 -1 0 0 1 0 -27.790728 -1097.6727 -1094.5727
100 0.01 -1 0 0 1 0 -55.577922 -1125.1262 -1122.364 100 0.01 -1 0 0 1 0 -27.78896 -1097.3371 -1094.5727
150 0.015 -1 0 0 1 0 -55.572562 -1124.6305 -1122.364 150 0.015 -1 0 0 1 0 -27.786276 -1096.8437 -1094.5727
200 0.02 -1 0 0 1 0 -55.566098 -1124.067 -1122.364 200 0.02 -1 0 0 1 0 -27.783035 -1096.2824 -1094.5727
250 0.025 -1 0 0 1 0 -55.559384 -1123.5412 -1122.364 250 0.025 -1 0 0 1 0 -27.779661 -1095.758 -1094.5727
300 0.03 -1 0 0 1 0 -55.553261 -1123.1491 -1122.364 300 0.03 -1 0 0 1 0 -27.776574 -1095.3661 -1094.5727
350 0.035 -1 0 0 1 0 -55.548413 -1122.9526 -1122.364 350 0.035 -1 0 0 1 0 -27.774114 -1095.1684 -1094.5727
400 0.04 -1 0 0 1 0 -55.545248 -1122.9623 -1122.364 400 0.04 -1 0 0 1 0 -27.772489 -1095.1758 -1094.5727
450 0.045 -1 0 0 1 0 -55.54387 -1123.1395 -1122.364 450 0.045 -1 0 0 1 0 -27.771753 -1095.3498 -1094.5727
500 0.05 -1 0 0 1 0 -55.544101 -1123.4126 -1122.364 500 0.05 -1 0 0 1 0 -27.771823 -1095.6196 -1094.5727
550 0.055 -1 0 0 1 0 -55.54558 -1123.7021 -1122.364 550 0.055 -1 0 0 1 0 -27.772521 -1095.9061 -1094.5727
600 0.06 -1 0 0 1 0 -55.547857 -1123.9414 -1122.364 600 0.06 -1 0 0 1 0 -27.773627 -1096.1431 -1094.5727
650 0.065 -1 0 0 1 0 -55.550495 -1124.0897 -1122.364 650 0.065 -1 0 0 1 0 -27.774925 -1096.2899 -1094.5727
700 0.07 -1 0 0 1 0 -55.553127 -1124.136 -1122.364 700 0.07 -1 0 0 1 0 -27.776234 -1096.3356 -1094.5727
750 0.075 -1 0 0 1 0 -55.555497 -1124.0961 -1122.364 750 0.075 -1 0 0 1 0 -27.777423 -1096.2961 -1094.5727
800 0.08 -1 0 0 1 0 -55.557466 -1124.0053 -1122.364 800 0.08 -1 0 0 1 0 -27.778424 -1096.2063 -1094.5727
850 0.085 -1 0 0 1 0 -55.559001 -1123.9069 -1122.364 850 0.085 -1 0 0 1 0 -27.779215 -1096.1093 -1094.5727
900 0.09 -1 0 0 1 0 -55.560147 -1123.8404 -1122.364 900 0.09 -1 0 0 1 0 -27.779817 -1096.0443 -1094.5727
950 0.095 -1 0 0 1 0 -55.560992 -1123.8312 -1122.364 950 0.095 -1 0 0 1 0 -27.780271 -1096.0363 -1094.5727
1000 0.1 -1 0 0 1 0 -55.561635 -1123.8853 -1122.364 1000 0.1 -1 0 0 1 0 -27.780622 -1096.0914 -1094.5727
Loop time of 1.49196 on 4 procs for 1000 steps with 250 atoms Loop time of 1.54663 on 4 procs for 1000 steps with 250 atoms
Performance: 5.791 ns/day, 4.144 hours/ns, 670.259 timesteps/s Performance: 5.586 ns/day, 4.296 hours/ns, 646.566 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads 99.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.22188 | 0.23022 | 0.23629 | 1.2 | 15.43 Pair | 0.2086 | 0.21716 | 0.22473 | 1.2 | 14.04
Neigh | 0.0011537 | 0.0012084 | 0.0012586 | 0.1 | 0.08 Neigh | 0.0011575 | 0.0011975 | 0.001235 | 0.1 | 0.08
Comm | 0.068881 | 0.074134 | 0.083032 | 2.1 | 4.97 Comm | 0.070766 | 0.080324 | 0.088558 | 2.3 | 5.19
Output | 0.0014582 | 0.001489 | 0.0015554 | 0.1 | 0.10 Output | 0.0016837 | 0.0017157 | 0.0017838 | 0.1 | 0.11
Modify | 1.1825 | 1.1835 | 1.1845 | 0.1 | 79.33 Modify | 1.2424 | 1.2446 | 1.2467 | 0.1 | 80.47
Other | | 0.001403 | | | 0.09 Other | | 0.001639 | | | 0.11
Nlocal: 62.5 ave 66 max 60 min Nlocal: 62.5 ave 66 max 60 min
Histogram: 1 1 0 0 0 1 0 0 0 1 Histogram: 1 1 0 0 0 1 0 0 0 1
Nghost: 848.25 ave 861 max 834 min Nghost: 848.25 ave 861 max 834 min
Histogram: 1 0 0 0 1 0 1 0 0 1 Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs: 1962.75 ave 2087 max 1870 min Neighs: 1962.25 ave 2085 max 1870 min
Histogram: 1 1 0 0 0 0 1 0 0 1 Histogram: 1 1 0 0 0 0 1 0 0 1
FullNghs: 3925.5 ave 4138 max 3776 min FullNghs: 3924.5 ave 4136 max 3776 min
Histogram: 1 1 0 0 0 1 0 0 0 1 Histogram: 1 1 0 0 0 1 0 0 0 1
Total # of neighbors = 15702 Total # of neighbors = 15698
Ave neighs/atom = 62.808 Ave neighs/atom = 62.792
Neighbor list builds = 6 Neighbor list builds = 6
Dangerous builds = 0 Dangerous builds = 0
# min_style spin # min_style spin

137
examples/SPIN/iron/log.30Mar20.spin.iron.g++.1
View File

@ -1,137 +0,0 @@
LAMMPS (18 Feb 2020)
# bcc iron in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.000427961 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin/random 31 2.2
250 settings made for spin/random
# set group all spin 2.2 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.77337
ghost atom cutoff = 5.77337
binsize = 2.88668, bins = 5 5 5
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.82 | 7.82 | 7.82 Mbytes
Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng
0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392
50 0.005 0.076456974 9316.7659 96.663685 -0.86504718 3.1111957 -1070.7504 709.50826 -1067.6392
100 0.01 0.076456983 9488.3743 86.965803 -0.88035771 2.7990619 -1070.4383 1466.6938 -1067.6392
150 0.015 0.076456973 9589.0566 72.421197 -0.8996913 2.3309324 -1069.9702 2534.3867 -1067.6392
200 0.02 0.076456944 9415.3095 55.633188 -0.921682 1.7905973 -1069.4298 3732.183 -1067.6392
250 0.025 0.076456953 8878.9394 39.802206 -0.94649004 1.2810649 -1068.9203 4831.5559 -1067.6392
300 0.03 0.076457027 8203.3388 27.882295 -0.97253854 0.8974133 -1068.5366 5612.0928 -1067.6392
350 0.035 0.076457103 7720.309 21.776538 -0.99708692 0.70089477 -1068.3401 5906.3057 -1067.6392
400 0.04 0.076457117 7531.0683 21.857102 -1.0190244 0.70348778 -1068.3427 5682.0053 -1067.6392
450 0.045 0.076457072 7479.8073 26.959407 -1.0389343 0.86770942 -1068.5069 5066.5077 -1067.6392
500 0.05 0.076457001 7461.6683 34.92521 -1.0582008 1.124095 -1068.7633 4279.2424 -1067.6392
550 0.055 0.076456962 7396.1112 43.405912 -1.0785156 1.397053 -1069.0363 3533.4153 -1067.6392
600 0.06 0.076456997 7121.894 50.544844 -1.102048 1.626825 -1069.2661 2975.8479 -1067.6392
650 0.065 0.076457079 6683.4805 55.261218 -1.1296588 1.7786252 -1069.4179 2683.3023 -1067.6392
700 0.07 0.076457136 6313.6896 57.25083 -1.1595102 1.8426624 -1069.4819 2640.5967 -1067.6392
750 0.075 0.076457132 6199.0363 56.934336 -1.1893875 1.8324758 -1069.4717 2778.3261 -1067.6392
800 0.08 0.076457116 6265.997 55.266343 -1.2181223 1.7787901 -1069.418 3020.1175 -1067.6392
850 0.085 0.076457116 6326.5886 53.376453 -1.2443326 1.7179626 -1069.3572 3287.9042 -1067.6392
900 0.09 0.076457121 6336.1261 52.279557 -1.2676425 1.6826581 -1069.3219 3504.7334 -1067.6392
950 0.095 0.076457122 6288.4204 52.667743 -1.2902335 1.6951522 -1069.3344 3622.1382 -1067.6392
1000 0.1 0.076457135 6122.1622 54.684094 -1.314147 1.76005 -1069.3993 3625.2935 -1067.6392
Loop time of 1.6842 on 1 procs for 1000 steps with 250 atoms
Performance: 5.130 ns/day, 4.678 hours/ns, 593.753 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.78195 | 0.78195 | 0.78195 | 0.0 | 46.43
Neigh | 0.004627 | 0.004627 | 0.004627 | 0.0 | 0.27
Comm | 0.022943 | 0.022943 | 0.022943 | 0.0 | 1.36
Output | 0.0038755 | 0.0038755 | 0.0038755 | 0.0 | 0.23
Modify | 0.86736 | 0.86736 | 0.86736 | 0.0 | 51.50
Other | | 0.003444 | | | 0.20
Nlocal: 250 ave 250 max 250 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1399 ave 1399 max 1399 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7855 ave 7855 max 7855 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 15710 ave 15710 max 15710 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 15710
Ave neighs/atom = 62.84
Neighbor list builds = 6
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:01

137
examples/SPIN/iron/log.30Mar20.spin.iron.g++.4
View File

@ -1,137 +0,0 @@
LAMMPS (18 Feb 2020)
# bcc iron in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 250 atoms
create_atoms CPU = 0.000764847 secs
# setting mass, mag. moments, and interactions for bcc iron
mass 1 55.845
set group all spin/random 31 2.2
250 settings made for spin/random
# set group all spin 2.2 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.77337
ghost atom cutoff = 5.77337
binsize = 2.88668, bins = 5 5 5
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.766 | 7.766 | 7.766 Mbytes
Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng Press TotEng
0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 394.43342 -1067.6392
50 0.005 0.076456995 9402.4007 96.298333 -0.85659448 3.0994366 -1070.7387 714.37866 -1067.6392
100 0.01 0.076457028 9589.1846 86.330828 -0.87003341 2.7786247 -1070.4179 1484.2951 -1067.6392
150 0.015 0.076457074 9673.9268 71.603402 -0.89006992 2.3046111 -1069.9438 2551.9258 -1067.6392
200 0.02 0.076457106 9509.1148 54.648817 -0.91124541 1.7589146 -1069.3981 3731.1494 -1067.6392
250 0.025 0.076457128 9004.27 38.599515 -0.93187522 1.2423553 -1068.8816 4804.619 -1067.6392
300 0.03 0.076457157 8353.4371 26.383018 -0.95082226 0.8491579 -1068.4884 5563.3287 -1067.6392
350 0.035 0.076457207 7911.1316 20.01039 -0.96826468 0.64404992 -1068.2833 5839.6479 -1067.6392
400 0.04 0.076457243 7775.9492 20.097682 -0.98706373 0.64685949 -1068.2861 5601.1255 -1067.6392
450 0.045 0.076457231 7737.1225 25.687511 -1.0095684 0.82677249 -1068.466 4974.0031 -1067.6392
500 0.05 0.076457204 7676.9809 34.604697 -1.0349855 1.113779 -1068.753 4157.1837 -1067.6392
550 0.055 0.076457196 7550.2809 44.251809 -1.0609123 1.4242788 -1069.0635 3357.1 -1067.6392
600 0.06 0.076457188 7209.7657 52.475202 -1.0880854 1.6889551 -1069.3282 2752.0424 -1067.6392
650 0.065 0.07645718 6691.1787 57.926479 -1.1179657 1.8644087 -1069.5036 2467.7403 -1067.6392
700 0.07 0.076457185 6276.4003 60.030548 -1.1469999 1.9321298 -1069.5714 2510.1752 -1067.6392
750 0.075 0.07645719 6149.9253 59.122504 -1.1721939 1.9029037 -1069.5421 2788.7489 -1067.6392
800 0.08 0.076457195 6207.0587 56.349146 -1.1949365 1.813641 -1069.4529 3192.5158 -1067.6392
850 0.085 0.076457199 6328.4635 53.154464 -1.2164642 1.7108177 -1069.35 3602.931 -1067.6392
900 0.09 0.076457199 6456.2716 50.837416 -1.2366018 1.6362417 -1069.2755 3917.0758 -1067.6392
950 0.095 0.076457222 6495.1064 50.234549 -1.2539657 1.6168379 -1069.2561 4059.9275 -1067.6392
1000 0.1 0.076457266 6416.775 51.592727 -1.2671834 1.6605519 -1069.2998 4001.4995 -1067.6392
Loop time of 1.51216 on 4 procs for 1000 steps with 250 atoms
Performance: 5.714 ns/day, 4.200 hours/ns, 661.306 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.22741 | 0.23312 | 0.23928 | 1.1 | 15.42
Neigh | 0.001168 | 0.0012105 | 0.001256 | 0.1 | 0.08
Comm | 0.071545 | 0.076662 | 0.081663 | 1.8 | 5.07
Output | 0.0016665 | 0.0017048 | 0.0017688 | 0.1 | 0.11
Modify | 1.1968 | 1.198 | 1.1988 | 0.1 | 79.23
Other | | 0.001447 | | | 0.10
Nlocal: 62.5 ave 66 max 60 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Nghost: 844 ave 857 max 829 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Neighs: 1962.5 ave 2096 max 1855 min
Histogram: 1 0 1 0 0 1 0 0 0 1
FullNghs: 3925 ave 4139 max 3766 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 15700
Ave neighs/atom = 62.8
Neighbor list builds = 6
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:01

141
examples/SPIN/nickel/log.14Apr20.spin.nickel.g++.1 Normal file
View File

@ -0,0 +1,141 @@
LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# fcc nickel in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.524
Lattice spacing in x,y,z = 3.524 3.524 3.524
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.00111699 secs
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.69
set group all spin/random 31 0.63
500 settings made for spin/random
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.90375
ghost atom cutoff = 5.90375
binsize = 2.95187, bins = 6 6 6
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes
Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng
0 0 0.028733803 -2224.7591 0.20498788 100.03408 -4775.0671 -2218.3068
50 0.005 0.028733807 -2224.6271 0.093798492 97.987469 -10540.61 -2218.3068
100 0.01 0.028733815 -2224.1217 -0.12620081 90.153107 8107.9288 -2218.3068
150 0.015 0.028733823 -2223.2984 -0.433762 77.388213 2482.6323 -2218.3068
200 0.02 0.028733827 -2222.3037 -0.80329408 61.9663 1426.722 -2218.3068
250 0.025 0.028733825 -2221.3495 -1.21118 47.173828 1010.1027 -2218.3068
300 0.03 0.028733813 -2220.6532 -1.6389575 36.378126 789.93596 -2218.3068
350 0.035 0.028733795 -2220.3656 -2.0724228 31.919862 648.39236 -2218.3068
400 0.04 0.028733778 -2220.5225 -2.498882 34.352305 545.8856 -2218.3068
450 0.045 0.02873377 -2221.0414 -2.9067963 42.396008 468.97305 -2218.3068
500 0.05 0.02873377 -2221.7614 -3.2881407 53.559839 411.03247 -2218.3068
550 0.055 0.028733775 -2222.5025 -3.6391769 65.048917 366.0991 -2218.3068
600 0.06 0.028733784 -2223.1215 -3.9612604 74.645803 330.37583 -2218.3068
650 0.065 0.028733794 -2223.5495 -4.2623843 81.281536 303.0489 -2218.3068
700 0.07 0.028733802 -2223.795 -4.5550161 85.087649 283.0897 -2218.3068
750 0.075 0.028733805 -2223.9222 -4.8523832 87.059996 267.48601 -2218.3068
800 0.08 0.028733804 -2224.0176 -5.1656984 88.538724 253.94215 -2218.3068
850 0.085 0.028733799 -2224.1506 -5.4981915 90.600346 242.22988 -2218.3068
900 0.09 0.028733794 -2224.3425 -5.8400709 93.576582 232.32115 -2218.3068
950 0.095 0.028733796 -2224.5674 -6.1746129 97.063173 222.64192 -2218.3068
1000 0.1 0.028733805 -2224.7832 -6.4920444 100.40752 212.7708 -2218.3068
Loop time of 4.1438 on 1 procs for 1000 steps with 500 atoms
Performance: 2.085 ns/day, 11.511 hours/ns, 241.324 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 | 1.8846 | 1.8846 | 1.8846 | 0.0 | 45.48
Neigh | 0.012244 | 0.012244 | 0.012244 | 0.0 | 0.30
Comm | 0.033385 | 0.033385 | 0.033385 | 0.0 | 0.81
Output | 0.014202 | 0.014202 | 0.014202 | 0.0 | 0.34
Modify | 2.1938 | 2.1938 | 2.1938 | 0.0 | 52.94
Other | | 0.005526 | | | 0.13
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1956 ave 1956 max 1956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 19500 ave 19500 max 19500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 39000 ave 39000 max 39000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 39000
Ave neighs/atom = 78
Neighbor list builds = 7
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04

141
examples/SPIN/nickel/log.14Apr20.spin.nickel.g++.4 Normal file
View File

@ -0,0 +1,141 @@
LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# fcc nickel in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.524
Lattice spacing in x,y,z = 3.524 3.524 3.524
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000680923 secs
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.69
set group all spin/random 31 0.63
500 settings made for spin/random
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.90375
ghost atom cutoff = 5.90375
binsize = 2.95187, bins = 6 6 6
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes
Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng
0 0 0.028733803 -2224.7591 0.20498788 100.03408 -4775.0671 -2218.3068
50 0.005 0.028733805 -2224.5402 0.18523081 96.640497 -5356.0839 -2218.3068
100 0.01 0.028733812 -2223.9764 0.042321266 87.900506 -24443.229 -2218.3068
150 0.015 0.028733818 -2223.1275 -0.20362758 74.73931 5409.1535 -2218.3068
200 0.02 0.028733826 -2222.1368 -0.52607498 59.379029 2258.3662 -2218.3068
250 0.025 0.028733831 -2221.2102 -0.90147712 45.013713 1422.5963 -2218.3068
300 0.03 0.028733827 -2220.558 -1.3121131 34.902868 1037.9833 -2218.3068
350 0.035 0.028733817 -2220.3198 -1.7411113 31.20948 805.99534 -2218.3068
400 0.04 0.028733807 -2220.5162 -2.1695831 34.253525 646.07984 -2218.3068
450 0.045 0.028733802 -2221.0547 -2.581156 42.602248 532.25918 -2218.3068
500 0.05 0.028733805 -2221.7784 -2.9684862 53.822318 451.09419 -2218.3068
550 0.055 0.028733814 -2222.5255 -3.3338614 65.405638 392.41628 -2218.3068
600 0.06 0.028733822 -2223.1693 -3.6823124 75.38674 349.28401 -2218.3068
650 0.065 0.028733828 -2223.6339 -4.0182131 82.590109 317.40382 -2218.3068
700 0.07 0.028733827 -2223.907 -4.3515619 86.82355 294.41794 -2218.3068
750 0.075 0.028733822 -2224.0293 -4.6966825 88.720045 278.64174 -2218.3068
800 0.08 0.02873382 -2224.064 -5.0589353 89.257884 267.43696 -2218.3068
850 0.085 0.028733824 -2224.0702 -5.4291065 89.354006 257.51219 -2218.3068
900 0.09 0.028733833 -2224.0977 -5.7927329 89.780835 246.96548 -2218.3068
950 0.095 0.028733835 -2224.1852 -6.1414644 91.136895 236.30442 -2218.3068
1000 0.1 0.028733828 -2224.3442 -6.472877 93.602509 227.18362 -2218.3068
Loop time of 2.57923 on 4 procs for 1000 steps with 500 atoms
Performance: 3.350 ns/day, 7.165 hours/ns, 387.713 timesteps/s
99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.52633 | 0.53745 | 0.55615 | 1.6 | 20.84
Neigh | 0.0030599 | 0.0031699 | 0.0032969 | 0.2 | 0.12
Comm | 0.10599 | 0.1261 | 0.13713 | 3.4 | 4.89
Output | 0.0051079 | 0.0051572 | 0.0052865 | 0.1 | 0.20
Modify | 1.9032 | 1.9052 | 1.9065 | 0.1 | 73.87
Other | | 0.002202 | | | 0.09
Nlocal: 125 ave 138 max 115 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Nghost: 1099 ave 1109 max 1086 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 4875 ave 5336 max 4525 min
Histogram: 1 0 0 2 0 0 0 0 0 1
FullNghs: 9750 ave 10764 max 8970 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 39000
Ave neighs/atom = 78
Neighbor list builds = 7
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

142
examples/SPIN/nickel/log.14Apr20.spin.nickel_cubic.g++.1 Normal file
View File

@ -0,0 +1,142 @@
LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# fcc nickel in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.524
Lattice spacing in x,y,z = 3.524 3.524 3.524
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000916958 secs
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.69
set group all spin/random 31 0.63
500 settings made for spin/random
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.90375
ghost atom cutoff = 5.90375
binsize = 2.95187, bins = 6 6 6
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes
Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng
0 0 0.028733803 -2224.7478 0.21626519 100.03408 -4301.853 -2218.2955
50 0.005 0.028732018 -2224.6158 0.10507552 97.987527 -8506.178 -2218.2955
100 0.01 0.028730353 -2224.1105 -0.11492231 90.153208 9821.9545 -2218.2955
150 0.015 0.028729179 -2223.2871 -0.42247044 77.388252 2612.6762 -2218.2955
200 0.02 0.028730623 -2222.2924 -0.79199024 61.966499 1465.6684 -2218.2955
250 0.025 0.02873338 -2221.3383 -1.199896 47.175023 1028.0909 -2218.2955
300 0.03 0.028732667 -2220.6421 -1.6277461 36.381371 800.14526 -2218.2955
350 0.035 0.028726646 -2220.3547 -2.0613125 31.92537 654.96081 -2218.2955
400 0.04 0.028719587 -2220.5116 -2.4878332 34.358607 550.47697 -2218.2955
450 0.045 0.028713837 -2221.0303 -2.8957078 42.400515 472.35844 -2218.2955
500 0.05 0.028707813 -2221.7502 -3.2769128 53.560569 413.68656 -2218.2955
550 0.055 0.028706758 -2222.4909 -3.627757 65.045564 368.28172 -2218.2955
600 0.06 0.02871485 -2223.1098 -3.9496387 74.639348 332.20637 -2218.2955
650 0.065 0.028726143 -2223.5376 -4.2505578 81.273271 304.61479 -2218.2954
700 0.07 0.028732341 -2223.7831 -4.5429323 85.078158 284.47251 -2218.2954
750 0.075 0.028732637 -2223.9102 -4.8399235 87.049135 268.76484 -2218.2954
800 0.08 0.028731303 -2224.0055 -5.1527352 88.526667 255.14878 -2218.2954
850 0.085 0.028728379 -2224.1384 -5.4846326 90.587963 243.32753 -2218.2954
900 0.09 0.028721628 -2224.3304 -5.8258679 93.565089 233.2995 -2218.2954
950 0.095 0.028715574 -2224.5555 -6.1597678 97.054035 223.54492 -2218.2954
1000 0.1 0.02871582 -2224.7714 -6.4766454 100.40218 213.59853 -2218.2954
Loop time of 4.15073 on 1 procs for 1000 steps with 500 atoms
Performance: 2.082 ns/day, 11.530 hours/ns, 240.921 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 | 1.8514 | 1.8514 | 1.8514 | 0.0 | 44.60
Neigh | 0.012244 | 0.012244 | 0.012244 | 0.0 | 0.29
Comm | 0.032971 | 0.032971 | 0.032971 | 0.0 | 0.79
Output | 0.027815 | 0.027815 | 0.027815 | 0.0 | 0.67
Modify | 2.2209 | 2.2209 | 2.2209 | 0.0 | 53.51
Other | | 0.005408 | | | 0.13
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1956 ave 1956 max 1956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 19500 ave 19500 max 19500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 39000 ave 39000 max 39000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 39000
Ave neighs/atom = 78
Neighbor list builds = 7
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04

142
examples/SPIN/nickel/log.14Apr20.spin.nickel_cubic.g++.4 Normal file
View File

@ -0,0 +1,142 @@
LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# fcc nickel in a 3d periodic box
clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.524
Lattice spacing in x,y,z = 3.524 3.524 3.524
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000750065 secs
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.69
set group all spin/random 31 0.63
500 settings made for spin/random
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.90375
ghost atom cutoff = 5.90375
binsize = 2.95187, bins = 6 6 6
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes
Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng
0 0 0.028733803 -2224.7478 0.21626519 100.03408 -4301.853 -2218.2955
50 0.005 0.028732084 -2224.5289 0.19650376 96.640616 -4777.5312 -2218.2955
100 0.01 0.028730714 -2223.9652 0.053583455 87.900827 -16071.152 -2218.2955
150 0.015 0.028730068 -2223.1163 -0.19237362 74.739735 6053.4731 -2218.2955
200 0.02 0.028732658 -2222.1255 -0.5148243 59.37938 2354.2236 -2218.2955
250 0.025 0.028736824 -2221.1989 -0.89021871 45.013765 1456.8539 -2218.2955
300 0.03 0.028734673 -2220.5467 -1.3008412 34.902634 1054.9996 -2218.2955
350 0.035 0.028726346 -2220.3085 -1.7298348 31.209321 816.00699 -2218.2955
400 0.04 0.028721022 -2220.5048 -2.1583012 34.253626 652.5234 -2218.2955
450 0.045 0.028722238 -2221.0433 -2.5698412 42.602344 536.67287 -2218.2955
500 0.05 0.02872462 -2221.767 -2.9571093 53.822165 454.37668 -2218.2955
550 0.055 0.02872545 -2222.5141 -3.3223962 65.405129 395.00593 -2218.2955
600 0.06 0.02873171 -2223.1579 -3.6706939 75.385253 351.37664 -2218.2955
650 0.065 0.028744439 -2223.6223 -4.0063211 82.586428 319.12437 -2218.2954
700 0.07 0.028756808 -2223.8952 -4.3392538 86.816357 295.88017 -2218.2954
750 0.075 0.028765368 -2224.0172 -4.6838051 88.708218 279.91792 -2218.2954
800 0.08 0.028773583 -2224.0515 -5.0453234 89.24056 268.55561 -2218.2954
850 0.085 0.028781239 -2224.0574 -5.4146399 89.331407 258.50935 -2218.2954
900 0.09 0.028787568 -2224.0847 -5.7774277 89.755159 247.86416 -2218.2954
950 0.095 0.028794703 -2224.1722 -6.1254539 91.111184 237.12719 -2218.2954
1000 0.1 0.028801253 -2224.3313 -6.4562841 93.577969 227.97114 -2218.2954
Loop time of 2.49458 on 4 procs for 1000 steps with 500 atoms
Performance: 3.464 ns/day, 6.929 hours/ns, 400.868 timesteps/s
100.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.52895 | 0.53652 | 0.54117 | 0.6 | 21.51
Neigh | 0.003077 | 0.0032379 | 0.003371 | 0.2 | 0.13
Comm | 0.11315 | 0.1193 | 0.12956 | 1.8 | 4.78
Output | 0.0093312 | 0.0093816 | 0.0094745 | 0.1 | 0.38
Modify | 1.8206 | 1.8239 | 1.8254 | 0.1 | 73.11
Other | | 0.00229 | | | 0.09
Nlocal: 125 ave 138 max 115 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Nghost: 1099 ave 1109 max 1086 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 4875 ave 5337 max 4528 min
Histogram: 1 0 0 2 0 0 0 0 0 1
FullNghs: 9750 ave 10764 max 8970 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 39000
Ave neighs/atom = 78
Neighbor list builds = 7
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

137
examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.1
View File

@ -1,137 +0,0 @@
LAMMPS (18 Feb 2020)
# fcc nickel in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.524
Lattice spacing in x,y,z = 3.524 3.524 3.524
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.00049305 secs
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.69
set group all spin/random 31 0.63
500 settings made for spin/random
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.90375
ghost atom cutoff = 5.90375
binsize = 2.95187, bins = 6 6 6
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes
Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng
0 0 0.028733803 -2224.5541 0.40997576 100.03408 -9550.1342 -2218.1018
50 0.005 0.028733807 -2224.6473 0.070491717 101.47879 -56307.038 -2218.1018
100 0.01 0.028733815 -2224.6635 -0.70937134 101.7311 5851.6355 -2218.1018
150 0.015 0.028733823 -2224.5281 -1.853981 99.63039 2395.8677 -2218.1018
200 0.02 0.028733828 -2224.2197 -3.2679239 94.850105 1482.3486 -2218.1018
250 0.025 0.028733824 -2223.8066 -4.863967 88.444584 1100.7396 -2218.1018
300 0.03 0.028733807 -2223.4353 -6.5763457 82.689581 899.56642 -2218.1018
350 0.035 0.028733783 -2223.2689 -8.3489158 80.108798 768.64457 -2218.1018
400 0.04 0.028733763 -2223.4151 -10.120216 82.374947 670.03091 -2218.1018
450 0.045 0.028733755 -2223.8949 -11.828932 89.814597 593.77931 -2218.1018
500 0.05 0.028733762 -2224.6419 -13.423712 101.39613 535.03371 -2218.1018
550 0.055 0.028733783 -2225.5242 -14.866724 115.07399 489.92024 -2218.1018
600 0.06 0.028733801 -2226.3952 -16.135279 128.57849 458.66654 -2218.1018
650 0.065 0.028733804 -2227.1464 -17.222838 140.22402 440.11437 -2218.1018
700 0.07 0.028733795 -2227.752 -18.154813 149.61295 425.91356 -2218.1018
750 0.075 0.028733781 -2228.2659 -18.996903 157.5814 412.82654 -2218.1018
800 0.08 0.028733768 -2228.7393 -19.804249 164.92075 407.77954 -2218.1018
850 0.085 0.028733752 -2229.1748 -20.579151 171.67278 406.84726 -2218.1018
900 0.09 0.028733728 -2229.5618 -21.294277 177.67238 399.69633 -2218.1018
950 0.095 0.028733715 -2229.9224 -21.943945 183.2621 389.92281 -2218.1018
1000 0.1 0.02873374 -2230.292 -22.551277 188.99284 383.19592 -2218.1018
Loop time of 4.28976 on 1 procs for 1000 steps with 500 atoms
Performance: 2.014 ns/day, 11.916 hours/ns, 233.113 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.0329 | 2.0329 | 2.0329 | 0.0 | 47.39
Neigh | 0.016131 | 0.016131 | 0.016131 | 0.0 | 0.38
Comm | 0.032732 | 0.032732 | 0.032732 | 0.0 | 0.76
Output | 0.0141 | 0.0141 | 0.0141 | 0.0 | 0.33
Modify | 2.1889 | 2.1889 | 2.1889 | 0.0 | 51.03
Other | | 0.005065 | | | 0.12
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1956 ave 1956 max 1956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 19504 ave 19504 max 19504 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 39008 ave 39008 max 39008 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 39008
Ave neighs/atom = 78.016
Neighbor list builds = 9
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04

137
examples/SPIN/nickel/log.30Mar20.spin.nickel.g++.4
View File

@ -1,137 +0,0 @@
LAMMPS (18 Feb 2020)
# fcc nickel in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.524
Lattice spacing in x,y,z = 3.524 3.524 3.524
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000828981 secs
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.69
set group all spin/random 31 0.63
500 settings made for spin/random
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.90375
ghost atom cutoff = 5.90375
binsize = 2.95187, bins = 6 6 6
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes
Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng
0 0 0.028733803 -2224.5541 0.40997576 100.03408 -9550.1342 -2218.1018
50 0.005 0.028733805 -2224.4707 0.25324083 98.741633 -15727.749 -2218.1018
100 0.01 0.028733812 -2224.3632 -0.37320751 97.073875 11244.373 -2218.1018
150 0.015 0.028733819 -2224.1696 -1.3971549 94.073447 3250.0517 -2218.1018
200 0.02 0.028733825 -2223.8695 -2.7238372 89.419944 1838.752 -2218.1018
250 0.025 0.028733829 -2223.5247 -4.2684428 84.07494 1304.3675 -2218.1018
300 0.03 0.028733824 -2223.266 -5.9636712 80.06368 1025.7815 -2218.1018
350 0.035 0.02873381 -2223.221 -7.7386326 79.366702 844.49729 -2218.1018
400 0.04 0.028733802 -2223.4588 -9.5148059 83.052751 715.20758 -2218.1018
450 0.045 0.028733806 -2223.9896 -11.234935 91.282747 621.75552 -2218.1018
500 0.05 0.02873381 -2224.7775 -12.875184 103.49836 550.04479 -2218.1018
550 0.055 0.028733808 -2225.7236 -14.413473 118.16526 495.70417 -2218.1018
600 0.06 0.028733803 -2226.67 -15.812466 132.83837 461.35805 -2218.1018
650 0.065 0.028733808 -2227.4809 -17.061311 145.41049 444.38951 -2218.1018
700 0.07 0.028733818 -2228.0887 -18.181903 154.83414 438.85866 -2218.1018
750 0.075 0.028733823 -2228.4598 -19.176259 160.58645 436.90462 -2218.1018
800 0.08 0.028733825 -2228.6173 -20.035157 163.02829 429.73193 -2218.1018
850 0.085 0.028733825 -2228.707 -20.806548 164.4197 419.73763 -2218.1018
900 0.09 0.028733829 -2228.9287 -21.571419 167.8571 411.59699 -2218.1018
950 0.095 0.028733825 -2229.39 -22.365879 175.00875 402.66175 -2218.1018
1000 0.1 0.028733821 -2230.014 -23.133464 184.68305 391.05824 -2218.1018
Loop time of 2.4967 on 4 procs for 1000 steps with 500 atoms
Performance: 3.461 ns/day, 6.935 hours/ns, 400.528 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.56602 | 0.57191 | 0.57641 | 0.5 | 22.91
Neigh | 0.0040138 | 0.0041498 | 0.0043001 | 0.2 | 0.17
Comm | 0.10294 | 0.10725 | 0.11458 | 1.5 | 4.30
Output | 0.0047452 | 0.0047795 | 0.0048621 | 0.1 | 0.19
Modify | 1.8049 | 1.8066 | 1.8079 | 0.1 | 72.36
Other | | 0.002003 | | | 0.08
Nlocal: 125 ave 139 max 112 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 1099 ave 1112 max 1085 min
Histogram: 1 0 0 1 0 0 0 1 0 1
Neighs: 4876 ave 5386 max 4426 min
Histogram: 1 0 0 1 0 1 0 0 0 1
FullNghs: 9752 ave 10845 max 8737 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Total # of neighbors = 39008
Ave neighs/atom = 78.016
Neighbor list builds = 9
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

138
examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.1
View File

@ -1,138 +0,0 @@
LAMMPS (18 Feb 2020)
# fcc nickel in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.524
Lattice spacing in x,y,z = 3.524 3.524 3.524
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.00045085 secs
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.69
set group all spin/random 31 0.63
500 settings made for spin/random
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.90375
ghost atom cutoff = 5.90375
binsize = 2.95187, bins = 6 6 6
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.885 | 7.885 | 7.885 Mbytes
Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng
0 0 0.028733803 -2224.5428 0.42125307 100.03408 -8603.706 -2218.0905
50 0.005 0.028732021 -2224.6359 0.081895124 101.47887 -34407.888 -2218.0904
100 0.01 0.0287304 -2224.6517 -0.69755414 101.73105 6238.4535 -2218.09
150 0.015 0.028729403 -2224.5158 -1.8417372 99.629794 2452.7607 -2218.0896
200 0.02 0.028731067 -2224.2073 -3.2554838 94.849715 1501.8625 -2218.0895
250 0.025 0.028732765 -2223.7944 -4.851641 88.447019 1110.3291 -2218.0895
300 0.03 0.028728169 -2223.4237 -6.5643692 82.697813 905.2202 -2218.0896
350 0.035 0.02871707 -2223.2576 -8.3372672 80.122838 772.40218 -2218.0896
400 0.04 0.028706605 -2223.4037 -10.108553 82.389555 672.72236 -2218.0895
450 0.045 0.028701727 -2223.883 -11.816999 89.823176 595.82956 -2218.0894
500 0.05 0.028706691 -2224.6296 -13.411565 101.39804 536.65866 -2218.0894
550 0.055 0.028714065 -2225.5117 -14.854639 115.07511 491.25787 -2218.0893
600 0.06 0.028713691 -2226.3826 -16.123209 128.58093 459.82107 -2218.089
650 0.065 0.028713232 -2227.1333 -17.210742 140.22137 441.15183 -2218.089
700 0.07 0.02871245 -2227.7384 -18.142557 149.60156 426.80154 -2218.0889
750 0.075 0.028712431 -2228.2524 -18.984934 157.56849 413.61924 -2218.0891
800 0.08 0.02872489 -2228.7266 -19.793136 164.91833 408.49483 -2218.0892
850 0.085 0.028733709 -2229.1638 -20.569819 171.69348 407.47868 -2218.0894
900 0.09 0.028737031 -2229.5524 -21.287104 177.71981 400.24086 -2218.0894
950 0.095 0.028743446 -2229.9131 -21.938194 183.31613 390.46773 -2218.089
1000 0.1 0.028751809 -2230.2806 -22.545689 189.01672 383.80802 -2218.0888
Loop time of 4.46096 on 1 procs for 1000 steps with 500 atoms
Performance: 1.937 ns/day, 12.392 hours/ns, 224.167 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.0813 | 2.0813 | 2.0813 | 0.0 | 46.65
Neigh | 0.016021 | 0.016021 | 0.016021 | 0.0 | 0.36
Comm | 0.03261 | 0.03261 | 0.03261 | 0.0 | 0.73
Output | 0.02771 | 0.02771 | 0.02771 | 0.0 | 0.62
Modify | 2.2983 | 2.2983 | 2.2983 | 0.0 | 51.52
Other | | 0.005103 | | | 0.11
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1956 ave 1956 max 1956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 19504 ave 19504 max 19504 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 39008 ave 39008 max 39008 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 39008
Ave neighs/atom = 78.016
Neighbor list builds = 9
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04

138
examples/SPIN/nickel/log.30Mar20.spin.nickel_cubic.g++.4
View File

@ -1,138 +0,0 @@
LAMMPS (18 Feb 2020)
# fcc nickel in a 3d periodic box
clear
units metal
atom_style spin
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
lattice fcc 3.524
Lattice spacing in x,y,z = 3.524 3.524 3.524
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 500 atoms
create_atoms CPU = 0.000782013 secs
# setting mass, mag. moments, and interactions for cobalt
mass 1 58.69
set group all spin/random 31 0.63
500 settings made for spin/random
#set group all spin 0.63 0.0 0.0 1.0
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0
fix_modify 1 energy yes
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice moving
timestep 0.0001
# compute and output options
compute out_mag all spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm pe v_emag temp v_tmag etotal
thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 1 all custom 50 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 1000
Neighbor list info ...
update every 10 steps, delay 20 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.90375
ghost atom cutoff = 5.90375
binsize = 2.95187, bins = 6 6 6
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair eam/alloy, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair spin/exchange, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.799 | 7.799 | 7.799 Mbytes
Step Time v_magnorm PotEng v_emag Temp v_tmag TotEng
0 0 0.028733803 -2224.5428 0.42125307 100.03408 -8603.706 -2218.0905
50 0.005 0.028732088 -2224.4593 0.26463371 98.74184 -13360.862 -2218.0904
100 0.01 0.02873076 -2224.3514 -0.36143851 97.074246 12749.405 -2218.09
150 0.015 0.028730298 -2224.1575 -1.3850362 94.073558 3353.8731 -2218.0897
200 0.02 0.028733079 -2223.8571 -2.7114965 89.419616 1868.0661 -2218.0895
250 0.025 0.028735725 -2223.5121 -4.2558913 84.074249 1317.4563 -2218.0893
300 0.03 0.028728939 -2223.2534 -5.9510826 80.063263 1033.1632 -2218.0893
350 0.035 0.028716731 -2223.2086 -7.7261895 79.36782 849.1925 -2218.0893
400 0.04 0.02871114 -2223.4464 -9.5023795 83.055773 718.36408 -2218.0893
450 0.045 0.02870879 -2223.9772 -11.222456 91.28713 624.04151 -2218.0891
500 0.05 0.028708873 -2224.7652 -12.862835 103.50343 551.85983 -2218.0892
550 0.055 0.028710315 -2225.7112 -14.401137 118.16778 497.19527 -2218.0893
600 0.06 0.028707016 -2226.6569 -15.799412 132.83264 462.57721 -2218.089
650 0.065 0.028706727 -2227.4667 -17.047289 145.39247 445.40608 -2218.0888
700 0.07 0.028710482 -2228.0737 -18.167238 154.80131 439.71677 -2218.0889
750 0.075 0.028705169 -2228.444 -19.160954 160.53663 437.67621 -2218.0892
800 0.08 0.028695336 -2228.6 -20.018327 162.95918 430.42912 -2218.089
850 0.085 0.028688393 -2228.6885 -20.787999 164.33238 420.42991 -2218.0889
900 0.09 0.028684101 -2228.9098 -21.551488 167.76167 412.29955 -2218.089
950 0.095 0.028684705 -2229.3715 -22.344783 174.918 403.31757 -2218.0891
1000 0.1 0.028691284 -2229.9963 -23.110976 184.60192 391.677 -2218.0893
Loop time of 2.47906 on 4 procs for 1000 steps with 500 atoms
Performance: 3.485 ns/day, 6.886 hours/ns, 403.379 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.56758 | 0.5737 | 0.58816 | 1.1 | 23.14
Neigh | 0.0040202 | 0.0041578 | 0.0043211 | 0.2 | 0.17
Comm | 0.095586 | 0.11185 | 0.11853 | 2.8 | 4.51
Output | 0.0089667 | 0.0089974 | 0.0090702 | 0.0 | 0.36
Modify | 1.7759 | 1.7783 | 1.7802 | 0.1 | 71.73
Other | | 0.002029 | | | 0.08
Nlocal: 125 ave 139 max 112 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 1099 ave 1112 max 1085 min
Histogram: 1 0 0 1 0 0 0 1 0 1
Neighs: 4876 ave 5385 max 4427 min
Histogram: 1 0 0 1 0 1 0 0 0 1
FullNghs: 9752 ave 10845 max 8737 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Total # of neighbors = 39008
Ave neighs/atom = 78.016
Neighbor list builds = 9
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

36
examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.1 → examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.1
View File

@ -1,4 +1,6 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal units metal
dimension 3 dimension 3
boundary p p p boundary p p p
@ -12,7 +14,7 @@ read_data Norm_randXY_8x8x32.data
1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid
reading atoms ... reading atoms ...
8192 atoms 8192 atoms
read_data CPU = 0.0118952 secs read_data CPU = 0.022048 secs
mass 1 58.93 mass 1 58.93
@ -68,26 +70,26 @@ Neighbor list info ...
bin: standard bin: standard
Per MPI rank memory allocation (min/avg/max) = 19.99 | 19.99 | 19.99 Mbytes Per MPI rank memory allocation (min/avg/max) = 19.99 | 19.99 | 19.99 Mbytes
Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
0 0 0.0177864461018737 -37220.5576936917 -1323.65841279979 2548.797549338 0 -37220.5576936917 0 0 0.0177864461018737 -36558.7284872918 -661.829206399896 1274.398774669 0 -36558.7284872918
20 0.002 0.0177864377251544 -37220.5994965056 -1323.70032173151 2519.80540924064 0.0394803272360477 -37220.5576959255 20 0.002 0.0177864377256184 -36558.7389378387 -661.839683504936 1259.94171978912 0.00986992693139795 -36558.7284878577
40 0.004 0.0177864729727686 -37220.717561009 -1323.81992477223 2447.83071191612 0.150986538096776 -37220.5577010151 40 0.004 0.017786472977471 -36558.7684525639 -661.869582914286 1224.05894016152 0.0377451568363827 -36558.7284891299
60 0.006 0.0177865119365897 -37220.8942652674 -1324.00293472823 2367.90992140844 0.317876389336898 -37220.5577073311 60 0.006 0.0177865119543331 -36558.8126238543 -661.915330492427 1184.24369688088 0.0794631076347515 -36558.728490712
80 0.008 0.0177865171615599 -37221.1075079483 -1324.23190710734 2303.19917875015 0.519276751090729 -37220.5577133816 80 0.008 0.0177865172048059 -36558.8659242367 -661.972562482488 1152.05459929593 0.129803482511904 -36558.7284922233
100 0.01 0.0177865063215865 -37221.3356992435 -1324.49029089774 2257.76234547925 0.734797362055872 -37220.5577179524 100 0.01 0.0177865063752424 -36558.9229549739 -662.037138807935 1129.51470280479 0.183667498513087 -36558.7284933644
Loop time of 14.8107 on 1 procs for 100 steps with 8192 atoms Loop time of 14.3276 on 1 procs for 100 steps with 8192 atoms
Performance: 0.058 ns/day, 411.409 hours/ns, 6.752 timesteps/s Performance: 0.060 ns/day, 397.988 hours/ns, 6.980 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 4.4899 | 4.4899 | 4.4899 | 0.0 | 30.32 Pair | 4.0409 | 4.0409 | 4.0409 | 0.0 | 28.20
Neigh | 3.6436 | 3.6436 | 3.6436 | 0.0 | 24.60 Neigh | 3.6219 | 3.6219 | 3.6219 | 0.0 | 25.28
Comm | 0.05441 | 0.05441 | 0.05441 | 0.0 | 0.37 Comm | 0.055327 | 0.055327 | 0.055327 | 0.0 | 0.39
Output | 2.4368 | 2.4368 | 2.4368 | 0.0 | 16.45 Output | 2.4259 | 2.4259 | 2.4259 | 0.0 | 16.93
Modify | 4.1707 | 4.1707 | 4.1707 | 0.0 | 28.16 Modify | 4.1688 | 4.1688 | 4.1688 | 0.0 | 29.10
Other | | 0.01532 | | | 0.10 Other | | 0.01477 | | | 0.10
Nlocal: 8192 ave 8192 max 8192 min Nlocal: 8192 ave 8192 max 8192 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

36
examples/SPIN/read_restart/log.30Mar20.spin.read_data.g++.4 → examples/SPIN/read_restart/log.14Apr20.spin.read_data.g++.4
View File

@ -1,4 +1,6 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal units metal
dimension 3 dimension 3
boundary p p p boundary p p p
@ -12,7 +14,7 @@ read_data Norm_randXY_8x8x32.data
1 by 1 by 4 MPI processor grid 1 by 1 by 4 MPI processor grid
reading atoms ... reading atoms ...
8192 atoms 8192 atoms
read_data CPU = 0.0181651 secs read_data CPU = 0.013634 secs
mass 1 58.93 mass 1 58.93
@ -68,26 +70,26 @@ Neighbor list info ...
bin: standard bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.961 | 9.047 | 9.29 Mbytes Per MPI rank memory allocation (min/avg/max) = 8.961 | 9.047 | 9.29 Mbytes
Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
0 0 0.0177864461018739 -37220.5576936996 -1323.65841279979 2548.797549338 0 -37220.5576936996 0 0 0.0177864461018739 -36558.7284872997 -661.829206399894 1274.398774669 0 -36558.7284872997
20 0.002 0.0177863936833753 -37220.5994965026 -1323.70032172864 2519.8055385037 0.0394803245313843 -37220.5576959254 20 0.002 0.0177863981273124 -36558.7389378386 -661.839683504262 1259.94177798388 0.00986992629371963 -36558.7284878582
40 0.004 0.0177864533855652 -37220.7175609833 -1323.8199247464 2447.83102207917 0.150986513868405 -37220.557701015 40 0.004 0.0177864622701489 -36558.7684525586 -661.869582908114 1224.05908191331 0.0377451510479599 -36558.7284891308
60 0.006 0.0177865576955448 -37220.8942651864 -1324.0029346455 2367.91034677324 0.317876312538184 -37220.5577073314 60 0.006 0.0177865625037858 -36558.8126238326 -661.915330472361 1184.24389640891 0.0794630890177406 -36558.72849071
80 0.008 0.0177865881669081 -37221.1075077771 -1324.23190693081 2303.19965736826 0.519276589926842 -37220.557713381 80 0.008 0.0177865898045059 -36558.8659241943 -661.972562439245 1152.05483020781 0.129803443061299 -36558.7284922226
100 0.01 0.017786564605084 -37221.335698964 -1324.49029060173 2257.76286027282 0.734797098519806 -37220.557717952 100 0.01 0.017786565190115 -36558.9229549058 -662.037138735432 1129.51495182843 0.183667434061771 -36558.7284933646
Loop time of 4.28539 on 4 procs for 100 steps with 8192 atoms Loop time of 4.35911 on 4 procs for 100 steps with 8192 atoms
Performance: 0.202 ns/day, 119.039 hours/ns, 23.335 timesteps/s Performance: 0.198 ns/day, 121.086 hours/ns, 22.940 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.1858 | 1.19 | 1.1928 | 0.2 | 27.77 Pair | 1.0924 | 1.1043 | 1.1117 | 0.7 | 25.33
Neigh | 0.95854 | 0.96256 | 0.96919 | 0.4 | 22.46 Neigh | 0.93575 | 0.94926 | 0.98325 | 2.0 | 21.78
Comm | 0.037895 | 0.047635 | 0.054238 | 2.8 | 1.11 Comm | 0.044663 | 0.088288 | 0.11128 | 8.7 | 2.03
Output | 0.61455 | 0.62999 | 0.64348 | 1.4 | 14.70 Output | 0.64199 | 0.6587 | 0.67226 | 1.4 | 15.11
Modify | 1.4377 | 1.4509 | 1.4673 | 0.9 | 33.86 Modify | 1.5412 | 1.5535 | 1.5706 | 0.9 | 35.64
Other | | 0.004326 | | | 0.10 Other | | 0.005046 | | | 0.12
Nlocal: 2048 ave 2061 max 2035 min Nlocal: 2048 ave 2061 max 2035 min
Histogram: 1 0 0 1 0 0 1 0 0 1 Histogram: 1 0 0 1 0 0 1 0 0 1

38
examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.1 → examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.1
View File

@ -1,4 +1,6 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# start a spin-lattice simulation from a data file # start a spin-lattice simulation from a data file
units metal units metal
atom_style spin atom_style spin
@ -10,13 +12,13 @@ boundary p p p
atom_modify map array atom_modify map array
read_restart restart_hcp_cobalt.equil read_restart restart_hcp_cobalt.equil
WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.cpp:752) WARNING: Restart file used different # of processors: 4 vs. 1 (../read_restart.cpp:736)
restoring atom style spin from restart restoring atom style spin from restart
orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid
restoring pair style spin/exchange from restart restoring pair style spin/exchange from restart
500 atoms 500 atoms
read_restart CPU = 0.00177002 secs read_restart CPU = 0.00179696 secs
# setting mass, mag. moments, and interactions # setting mass, mag. moments, and interactions
@ -74,26 +76,26 @@ Neighbor list info ...
bin: standard bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.422 | 7.422 | 7.422 Mbytes Per MPI rank memory allocation (min/avg/max) = 7.422 | 7.422 | 7.422 Mbytes
Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
1000 0 0.108317262557656 -2205.7648720089 -10.7649197733649 5076.84957372419 0 -2205.7648720089 1000 0 0.108317262557656 -2200.38241212222 -5.38245988668244 2538.4247868621 0 -2200.38241212222
1020 0.002 0.108317318482233 -2205.8021103803 -10.8022550516195 5018.95727168301 0.577304300153637 -2205.76487378396 1020 0.002 0.108317318495042 -2200.39172132133 -5.39179331134703 2513.42968070374 0.144319963844279 -2200.38241256643
1040 0.004 0.108317415532953 -2205.90771081135 -10.9092708333549 4927.95927843222 2.21443906326453 -2205.76487769286 1040 0.004 0.108317415558744 -2200.41811580407 -5.418541526637 2478.87571728648 0.553516420254567 -2200.38241354532
1060 0.006 0.108317473584086 -2206.06738585221 -11.0748008072977 4837.32955198593 4.68991434259399 -2205.76488256723 1060 0.006 0.108317473592946 -2200.45801216332 -5.45990062771403 2449.77257658726 1.17203792179707 -2200.38241476526
1080 0.008 0.108317450667394 -2206.26307866122 -11.2852665400894 4752.65742551055 7.7237909750654 -2205.76488786887 1080 0.008 0.108317450745396 -2200.5068824087 -5.51245983698347 2427.25022669715 1.92968606059505 -2200.3824160902
1100 0.01 0.108317381194814 -2206.47496470578 -11.52585602487 4656.83083447122 11.0087303030003 -2205.76489265824 1100 0.01 0.108317381572202 -2200.55976028827 -5.57250071024394 2400.86131889957 2.74946927499959 -2200.38241728649
Loop time of 0.984859 on 1 procs for 100 steps with 500 atoms Loop time of 0.954493 on 1 procs for 100 steps with 500 atoms
Performance: 0.877 ns/day, 27.357 hours/ns, 101.537 timesteps/s Performance: 0.905 ns/day, 26.514 hours/ns, 104.768 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.3014 | 0.3014 | 0.3014 | 0.0 | 30.60 Pair | 0.27043 | 0.27043 | 0.27043 | 0.0 | 28.33
Neigh | 0.26063 | 0.26063 | 0.26063 | 0.0 | 26.46 Neigh | 0.26148 | 0.26148 | 0.26148 | 0.0 | 27.40
Comm | 0.0070357 | 0.0070357 | 0.0070357 | 0.0 | 0.71 Comm | 0.0071123 | 0.0071123 | 0.0071123 | 0.0 | 0.75
Output | 0.14148 | 0.14148 | 0.14148 | 0.0 | 14.37 Output | 0.14169 | 0.14169 | 0.14169 | 0.0 | 14.84
Modify | 0.27309 | 0.27309 | 0.27309 | 0.0 | 27.73 Modify | 0.2726 | 0.2726 | 0.2726 | 0.0 | 28.56
Other | | 0.001222 | | | 0.12 Other | | 0.001178 | | | 0.12
Nlocal: 500 ave 500 max 500 min Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

36
examples/SPIN/read_restart/log.30Mar20.spin.restart.g++.4 → examples/SPIN/read_restart/log.14Apr20.spin.restart.g++.4
View File

@ -1,4 +1,6 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# start a spin-lattice simulation from a data file # start a spin-lattice simulation from a data file
units metal units metal
atom_style spin atom_style spin
@ -15,7 +17,7 @@ read_restart restart_hcp_cobalt.equil
1 by 2 by 2 MPI processor grid 1 by 2 by 2 MPI processor grid
restoring pair style spin/exchange from restart restoring pair style spin/exchange from restart
500 atoms 500 atoms
read_restart CPU = 0.001544 secs read_restart CPU = 0.00173593 secs
# setting mass, mag. moments, and interactions # setting mass, mag. moments, and interactions
@ -73,26 +75,26 @@ Neighbor list info ...
bin: standard bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.324 | 7.324 | 7.324 Mbytes Per MPI rank memory allocation (min/avg/max) = 7.324 | 7.324 | 7.324 Mbytes
Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng Step Time v_magnorm PotEng v_emag v_tmag Temp TotEng
1000 0 0.108317262557656 -2205.7648720085 -10.7649197733649 5076.8495737242 0 -2205.7648720085 1000 0 0.108317262557656 -2200.38241212182 -5.38245988668244 2538.4247868621 0 -2200.38241212182
1020 0.002 0.108317316207642 -2205.8021103808 -10.8022550521284 5018.9568156529 0.577304308061779 -2205.76487378396 1020 0.002 0.108317316216432 -2200.39172132147 -5.39179331147409 2513.42945241007 0.14431996581917 -2200.38241256644
1040 0.004 0.108317347902639 -2205.90771081804 -10.9092708400684 4927.95873059348 2.21443916694928 -2205.76487769286 1040 0.004 0.108317347939802 -2200.41811580574 -5.41854152831072 2478.87544274124 0.553516446104432 -2200.38241354532
1060 0.006 0.108317342445881 -2206.06738587612 -11.0748008315013 4837.32877526428 4.68991471343994 -2205.76488256723 1060 0.006 0.108317342440309 -2200.45801216927 -5.45990063373049 2449.77218633122 1.17203801398165 -2200.38241476526
1080 0.008 0.108317320750099 -2206.26307869757 -11.2852665775656 4752.65641838558 7.7237915384778 -2205.76488786888 1080 0.008 0.108317320345284 -2200.50688241767 -5.51245984623572 2427.2497145488 1.92968619968329 -2200.3824160902
1100 0.01 0.108317284409678 -2206.47496468544 -11.5258560062539 4656.82944752479 11.0087299868288 -2205.76489265829 1100 0.01 0.10831728372281 -2200.55976028296 -5.57250070536486 2400.86059511731 2.74946919265255 -2200.38241728649
Loop time of 0.431045 on 4 procs for 100 steps with 500 atoms Loop time of 0.405615 on 4 procs for 100 steps with 500 atoms
Performance: 2.004 ns/day, 11.973 hours/ns, 231.995 timesteps/s Performance: 2.130 ns/day, 11.267 hours/ns, 246.539 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.088207 | 0.088619 | 0.088949 | 0.1 | 20.56 Pair | 0.075661 | 0.076798 | 0.077343 | 0.2 | 18.93
Neigh | 0.06517 | 0.066388 | 0.068188 | 0.5 | 15.40 Neigh | 0.063154 | 0.064974 | 0.066991 | 0.5 | 16.02
Comm | 0.01411 | 0.015963 | 0.017203 | 0.9 | 3.70 Comm | 0.012538 | 0.013787 | 0.015151 | 0.8 | 3.40
Output | 0.040537 | 0.042234 | 0.043886 | 0.6 | 9.80 Output | 0.039155 | 0.040842 | 0.042502 | 0.6 | 10.07
Modify | 0.21579 | 0.21742 | 0.21891 | 0.2 | 50.44 Modify | 0.20709 | 0.20883 | 0.21036 | 0.3 | 51.49
Other | | 0.0004218 | | | 0.10 Other | | 0.0003826 | | | 0.09
Nlocal: 125 ave 127 max 122 min Nlocal: 125 ave 127 max 122 min
Histogram: 1 0 0 0 1 0 0 0 0 2 Histogram: 1 0 0 0 1 0 0 0 0 2

44
examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.1 → examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.1
View File

@ -1,4 +1,6 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# fcc cobalt in a 3d periodic box # fcc cobalt in a 3d periodic box
units metal units metal
@ -18,7 +20,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 500 atoms Created 500 atoms
create_atoms CPU = 0.00110984 secs create_atoms CPU = 0.000952005 secs
# setting mass, mag. moments, and interactions for cobalt # setting mass, mag. moments, and interactions for cobalt
@ -72,31 +74,31 @@ Neighbor list info ...
bin: standard bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.947 | 6.947 | 6.947 Mbytes Per MPI rank memory allocation (min/avg/max) = 6.947 | 6.947 | 6.947 Mbytes
Step Time v_magnorm PotEng v_emag Temp TotEng Step Time v_magnorm PotEng v_emag Temp TotEng
0 0 0.076558814 1.7982359 1.7982359 0 1.7982359 0 0 0.076558814 0.89911794 0.89911794 0 0.89911794
100 0.01 0.077628154 0.73387834 0.73387834 0 0.73387834 100 0.01 0.077628154 0.36693917 0.36693917 0 0.36693917
200 0.02 0.076678996 -0.4048463 -0.4048463 0 -0.4048463 200 0.02 0.076678996 -0.20242315 -0.20242315 0 -0.20242315
300 0.03 0.079174837 -1.3519103 -1.3519103 0 -1.3519103 300 0.03 0.079174837 -0.67595514 -0.67595514 0 -0.67595514
400 0.04 0.085031632 -3.0345702 -3.0345702 0 -3.0345702 400 0.04 0.085031632 -1.5172851 -1.5172851 0 -1.5172851
500 0.05 0.08702747 -4.0853256 -4.0853256 0 -4.0853256 500 0.05 0.08702747 -2.0426628 -2.0426628 0 -2.0426628
600 0.06 0.087066482 -5.259549 -5.259549 0 -5.259549 600 0.06 0.087066482 -2.6297745 -2.6297745 0 -2.6297745
700 0.07 0.089788894 -6.629076 -6.629076 0 -6.629076 700 0.07 0.089788894 -3.314538 -3.314538 0 -3.314538
800 0.08 0.091699611 -8.0574087 -8.0574087 0 -8.0574087 800 0.08 0.091699611 -4.0287043 -4.0287043 0 -4.0287043
900 0.09 0.090038899 -9.2012019 -9.2012019 0 -9.2012019 900 0.09 0.090038899 -4.600601 -4.600601 0 -4.600601
1000 0.1 0.093257309 -10.470452 -10.470452 0 -10.470452 1000 0.1 0.093257309 -5.2352261 -5.2352261 0 -5.2352261
Loop time of 3.38866 on 1 procs for 1000 steps with 500 atoms Loop time of 3.30071 on 1 procs for 1000 steps with 500 atoms
Performance: 2.550 ns/day, 9.413 hours/ns, 295.102 timesteps/s Performance: 2.618 ns/day, 9.169 hours/ns, 302.965 timesteps/s
99.4% CPU use with 1 MPI tasks x no OpenMP threads 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.46673 | 0.46673 | 0.46673 | 0.0 | 13.77 Pair | 0.3844 | 0.3844 | 0.3844 | 0.0 | 11.65
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.019901 | 0.019901 | 0.019901 | 0.0 | 0.59 Comm | 0.019863 | 0.019863 | 0.019863 | 0.0 | 0.60
Output | 1.3838 | 1.3838 | 1.3838 | 0.0 | 40.84 Output | 1.3844 | 1.3844 | 1.3844 | 0.0 | 41.94
Modify | 1.5145 | 1.5145 | 1.5145 | 0.0 | 44.69 Modify | 1.5084 | 1.5084 | 1.5084 | 0.0 | 45.70
Other | | 0.003689 | | | 0.11 Other | | 0.00367 | | | 0.11
Nlocal: 500 ave 500 max 500 min Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

44
examples/SPIN/read_restart/log.30Mar20.spin.write_restart.g++.4 → examples/SPIN/read_restart/log.14Apr20.spin.write_restart.g++.4
View File

@ -1,4 +1,6 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# fcc cobalt in a 3d periodic box # fcc cobalt in a 3d periodic box
units metal units metal
@ -18,7 +20,7 @@ Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
1 by 2 by 2 MPI processor grid 1 by 2 by 2 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 500 atoms Created 500 atoms
create_atoms CPU = 0.000762224 secs create_atoms CPU = 0.000663042 secs
# setting mass, mag. moments, and interactions for cobalt # setting mass, mag. moments, and interactions for cobalt
@ -72,31 +74,31 @@ Neighbor list info ...
bin: standard bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.868 | 6.868 | 6.868 Mbytes Per MPI rank memory allocation (min/avg/max) = 6.868 | 6.868 | 6.868 Mbytes
Step Time v_magnorm PotEng v_emag Temp TotEng Step Time v_magnorm PotEng v_emag Temp TotEng
0 0 0.076558814 1.7982359 1.7982359 0 1.7982359 0 0 0.076558814 0.89911794 0.89911794 0 0.89911794
100 0.01 0.078299981 0.88259584 0.88259584 0 0.88259584 100 0.01 0.078299981 0.44129792 0.44129792 0 0.44129792
200 0.02 0.081260508 -0.43484722 -0.43484722 0 -0.43484722 200 0.02 0.081260508 -0.21742361 -0.21742361 0 -0.21742361
300 0.03 0.081195603 -1.7408209 -1.7408209 0 -1.7408209 300 0.03 0.081195603 -0.87041046 -0.87041046 0 -0.87041046
400 0.04 0.087298495 -3.4139038 -3.4139038 0 -3.4139038 400 0.04 0.087298495 -1.7069519 -1.7069519 0 -1.7069519
500 0.05 0.087663924 -4.3766089 -4.3766089 0 -4.3766089 500 0.05 0.087663924 -2.1883045 -2.1883045 0 -2.1883045
600 0.06 0.091713683 -5.8534921 -5.8534921 0 -5.8534921 600 0.06 0.091713683 -2.9267461 -2.9267461 0 -2.9267461
700 0.07 0.093779119 -6.706628 -6.706628 0 -6.706628 700 0.07 0.093779119 -3.353314 -3.353314 0 -3.353314
800 0.08 0.097960611 -7.8688568 -7.8688568 0 -7.8688568 800 0.08 0.097960611 -3.9344284 -3.9344284 0 -3.9344284
900 0.09 0.10193463 -9.5888008 -9.5888008 0 -9.5888008 900 0.09 0.10193463 -4.7944004 -4.7944004 0 -4.7944004
1000 0.1 0.10831726 -10.76492 -10.76492 0 -10.76492 1000 0.1 0.10831726 -5.3824599 -5.3824599 0 -5.3824599
Loop time of 1.77116 on 4 procs for 1000 steps with 500 atoms Loop time of 1.7839 on 4 procs for 1000 steps with 500 atoms
Performance: 4.878 ns/day, 4.920 hours/ns, 564.603 timesteps/s Performance: 4.843 ns/day, 4.955 hours/ns, 560.569 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads 99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.11596 | 0.11824 | 0.12217 | 0.7 | 6.68 Pair | 0.10068 | 0.10749 | 0.11461 | 1.5 | 6.03
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.05593 | 0.058951 | 0.062542 | 1.2 | 3.33 Comm | 0.052378 | 0.062171 | 0.07177 | 2.8 | 3.49
Output | 0.38413 | 0.40227 | 0.41918 | 2.1 | 22.71 Output | 0.4054 | 0.42334 | 0.44025 | 2.0 | 23.73
Modify | 1.1736 | 1.1903 | 1.2068 | 1.2 | 67.20 Modify | 1.174 | 1.1893 | 1.2043 | 1.1 | 66.67
Other | | 0.001427 | | | 0.08 Other | | 0.001558 | | | 0.09
Nlocal: 125 ave 125 max 125 min Nlocal: 125 ave 125 max 125 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0

BIN
examples/SPIN/read_restart/restart_hcp_cobalt.equil
View File

Binary file not shown.

2
examples/SPIN/run_spin_examples.sh
View File

@ -1,6 +1,6 @@
#!/bin/bash #!/bin/bash
DATE=21Fev20 DATE=14Apr20
# bfo # bfo
cd bfo/ cd bfo/

46
examples/SPIN/setforce_spin/log.30Mar20.spin.setforce.g++.1 → examples/SPIN/setforce_spin/log.14Apr20.spin.setforce.g++.1
View File

@ -1,4 +1,6 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal units metal
dimension 3 dimension 3
@ -18,10 +20,10 @@ region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0
region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0 region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0
create_atoms 1 region reg1 create_atoms 1 region reg1
Created 120 atoms Created 120 atoms
create_atoms CPU = 0.001055 secs create_atoms CPU = 0.000992775 secs
create_atoms 2 region reg2 create_atoms 2 region reg2
Created 80 atoms Created 80 atoms
create_atoms CPU = 0.000218153 secs create_atoms CPU = 0.000215054 secs
# setting mass, mag. moments, and interactions for bcc iron # setting mass, mag. moments, and interactions for bcc iron
@ -88,25 +90,25 @@ Neighbor list info ...
bin: none bin: none
Per MPI rank memory allocation (min/avg/max) = 7.215 | 7.215 | 7.215 Mbytes Per MPI rank memory allocation (min/avg/max) = 7.215 | 7.215 | 7.215 Mbytes
Step Time v_magx v_magz v_magnorm v_tmag PotEng v_emag TotEng Step Time v_magx v_magz v_magnorm v_tmag PotEng v_emag TotEng
0 0 0.000143282585570239 0.615515043943419 0.615726279597251 49.8728401964955 0.251043691626527 0.251043691626527 0.251043691626527 0 0 0.000143282585570239 0.615515043943419 0.615726279597251 24.9364200982478 0.121881906963737 0.121881906963737 0.121881906963737
100 0.01 0.000616167502203097 0.594467364025194 0.594498630048783 0.00377928879167604 0.0834709010541719 0.0834709010541712 0.0834709010541719 100 0.01 0.000616167502203097 0.594467364025194 0.594498630048783 0.00188964439583802 0.0371335982020527 0.0371335982020522 0.0371335982020527
200 0.02 0.000498981016106215 0.595175581059792 0.595218717456538 0.00031722996860077 0.0832283413495717 0.0832283413495712 0.0832283413495717 200 0.02 0.000498981016106215 0.595175581059792 0.595218717456538 0.000158614984300385 0.036877233648055 0.0368772336480544 0.036877233648055
300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 2.88909782484355e-05 0.0832377953250733 0.0832377953250725 0.0832377953250733 300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 1.44454891242177e-05 0.0368548794182375 0.0368548794182369 0.0368548794182375
400 0.04 7.98967577397158e-05 0.595395828381057 0.595440657806237 3.01443565415194e-06 0.083244344104517 0.0832443441045165 0.083244344104517 400 0.04 7.98967577397158e-05 0.595395828381057 0.595440657806237 1.50721782707597e-06 0.0368527556548781 0.0368527556548775 0.0368527556548781
500 0.05 2.9121648914103e-05 0.595403174462525 0.595448064489507 3.48660949086791e-07 0.083246108993562 0.0832461089935612 0.083246108993562 500 0.05 2.9121648914103e-05 0.595403174462525 0.595448064489507 1.74330474543395e-07 0.0368525254239539 0.0368525254239533 0.0368525254239539
600 0.06 1.04772320898497e-05 0.595404457003426 0.595449362424563 4.24408428996442e-08 0.0832465159731265 0.0832465159731254 0.0832465159731265 600 0.06 1.04772320898497e-05 0.595404457003426 0.595449362424563 2.12204214498221e-08 0.0368524982492743 0.0368524982492735 0.0368524982492743
700 0.07 3.74634771616422e-06 0.595404627382825 0.595449536940641 5.27704815780927e-09 0.083246603592368 0.0832466035923677 0.083246603592368 700 0.07 3.74634771616422e-06 0.595404627382825 0.595449536940641 2.63852407890463e-09 0.036852494912626 0.0368524949126256 0.036852494912626
800 0.08 1.33525617457914e-06 0.595404626884198 0.595449537611055 6.61545013399702e-10 0.0832466213447961 0.0832466213447953 0.0832466213447961 800 0.08 1.33525617457914e-06 0.595404626884198 0.595449537611055 3.30772506699851e-10 0.0368524944963445 0.0368524944963439 0.0368524944963445
900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 8.31880890514288e-11 0.0832466246300996 0.083246624630099 0.0832466246300996 900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 4.15940445257144e-11 0.0368524944440918 0.0368524944440912 0.0368524944440918
1000 0.1 1.68843135202601e-07 0.59540460640039 0.595449517580793 1.04726516235783e-11 0.083246625128602 0.0832466251286012 0.083246625128602 1000 0.1 1.68843135202601e-07 0.59540460640039 0.595449517580793 5.23632581178917e-12 0.036852494437518 0.0368524944375173 0.036852494437518
Loop time of 0.0999272 on 1 procs for 1000 steps with 200 atoms Loop time of 0.093256 on 1 procs for 1000 steps with 200 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = max iterations Stopping criterion = max iterations
Energy initial, next-to-last, final = Energy initial, next-to-last, final =
0.251043691627 0.0832466251273 0.0832466251286 0.121881906964 0.0368524944375 0.0368524944375
Force two-norm initial, final = 0 0 Force two-norm initial, final = 0 0
Force max component initial, final = 0 0 Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0 Final line search alpha, max atom move = 0 0
@ -115,12 +117,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.089765 | 0.089765 | 0.089765 | 0.0 | 89.83 Pair | 0.08325 | 0.08325 | 0.08325 | 0.0 | 89.27
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.07 Comm | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.06
Output | 0.0033209 | 0.0033209 | 0.0033209 | 0.0 | 3.32 Output | 0.0033138 | 0.0033138 | 0.0033138 | 0.0 | 3.55
Modify | 0.0024664 | 0.0024664 | 0.0024664 | 0.0 | 2.47 Modify | 0.0023961 | 0.0023961 | 0.0023961 | 0.0 | 2.57
Other | | 0.004302 | | | 4.30 Other | | 0.004236 | | | 4.54
Nlocal: 200 ave 200 max 200 min Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

46
examples/SPIN/setforce_spin/log.30Mar20.spin.setforce.g++.4 → examples/SPIN/setforce_spin/log.14Apr20.spin.setforce.g++.4
View File

@ -1,4 +1,6 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
units metal units metal
dimension 3 dimension 3
@ -18,10 +20,10 @@ region reg1 block 0.0 10.0 0.0 5.0 0.0 1.0
region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0 region reg2 block 0.0 10.0 6.0 10.0 0.0 1.0
create_atoms 1 region reg1 create_atoms 1 region reg1
Created 120 atoms Created 120 atoms
create_atoms CPU = 0.000792027 secs create_atoms CPU = 0.000747204 secs
create_atoms 2 region reg2 create_atoms 2 region reg2
Created 80 atoms Created 80 atoms
create_atoms CPU = 0.000160933 secs create_atoms CPU = 0.000154018 secs
# setting mass, mag. moments, and interactions for bcc iron # setting mass, mag. moments, and interactions for bcc iron
@ -88,25 +90,25 @@ Neighbor list info ...
bin: none bin: none
Per MPI rank memory allocation (min/avg/max) = 7.2 | 7.2 | 7.2 Mbytes Per MPI rank memory allocation (min/avg/max) = 7.2 | 7.2 | 7.2 Mbytes
Step Time v_magx v_magz v_magnorm v_tmag PotEng v_emag TotEng Step Time v_magx v_magz v_magnorm v_tmag PotEng v_emag TotEng
0 0 0.000143282585570239 0.615515043943419 0.615726279597251 49.8728401964955 0.251043691626527 0.251043691626527 0.251043691626527 0 0 0.000143282585570239 0.615515043943419 0.615726279597251 24.9364200982478 0.121881906963737 0.121881906963737 0.121881906963737
100 0.01 0.000616167502203098 0.594467364025194 0.594498630048784 0.00377928879167604 0.0834709010541715 0.0834709010541708 0.0834709010541715 100 0.01 0.000616167502203098 0.594467364025194 0.594498630048784 0.00188964439583802 0.0371335982020525 0.037133598202052 0.0371335982020525
200 0.02 0.000498981016106215 0.595175581059791 0.595218717456538 0.00031722996860077 0.0832283413495714 0.0832283413495707 0.0832283413495714 200 0.02 0.000498981016106215 0.595175581059791 0.595218717456538 0.000158614984300385 0.0368772336480548 0.0368772336480543 0.0368772336480548
300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 2.88909782484355e-05 0.0832377953250728 0.0832377953250722 0.0832377953250728 300 0.03 0.000211899815837572 0.595357874794342 0.595402442288391 1.44454891242177e-05 0.0368548794182373 0.0368548794182367 0.0368548794182373
400 0.04 7.9896757739716e-05 0.595395828381057 0.595440657806237 3.01443565415194e-06 0.0832443441045167 0.0832443441045159 0.0832443441045167 400 0.04 7.9896757739716e-05 0.595395828381057 0.595440657806237 1.50721782707597e-06 0.0368527556548779 0.0368527556548773 0.0368527556548779
500 0.05 2.91216489141033e-05 0.595403174462525 0.595448064489507 3.48660949086791e-07 0.0832461089935615 0.0832461089935607 0.0832461089935615 500 0.05 2.91216489141033e-05 0.595403174462525 0.595448064489507 1.74330474543395e-07 0.0368525254239537 0.0368525254239531 0.0368525254239537
600 0.06 1.04772320898493e-05 0.595404457003426 0.595449362424563 4.24408428996442e-08 0.0832465159731258 0.0832465159731252 0.0832465159731258 600 0.06 1.04772320898493e-05 0.595404457003426 0.595449362424563 2.12204214498221e-08 0.036852498249274 0.0368524982492735 0.036852498249274
700 0.07 3.74634771616408e-06 0.595404627382825 0.59544953694064 5.27704815780927e-09 0.0832466035923679 0.0832466035923672 0.0832466035923679 700 0.07 3.74634771616408e-06 0.595404627382825 0.59544953694064 2.63852407890464e-09 0.0368524949126259 0.0368524949126254 0.0368524949126259
800 0.08 1.33525617457997e-06 0.595404626884198 0.595449537611055 6.61545013399702e-10 0.0832466213447956 0.0832466213447949 0.0832466213447956 800 0.08 1.33525617457997e-06 0.595404626884198 0.595449537611055 3.30772506699851e-10 0.0368524944963442 0.0368524944963437 0.0368524944963442
900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 8.31880890514289e-11 0.0832466246300992 0.0832466246300985 0.0832466246300992 900 0.09 4.75054785504803e-07 0.595404613763238 0.595449524836571 4.15940445257144e-11 0.0368524944440915 0.036852494444091 0.0368524944440915
1000 0.1 1.68843135202462e-07 0.59540460640039 0.595449517580793 1.04726516235783e-11 0.0832466251286016 0.083246625128601 0.0832466251286016 1000 0.1 1.68843135202462e-07 0.59540460640039 0.595449517580793 5.23632581178917e-12 0.0368524944375178 0.0368524944375172 0.0368524944375178
Loop time of 0.0425889 on 4 procs for 1000 steps with 200 atoms Loop time of 0.041718 on 4 procs for 1000 steps with 200 atoms
99.8% CPU use with 4 MPI tasks x no OpenMP threads 97.4% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = max iterations Stopping criterion = max iterations
Energy initial, next-to-last, final = Energy initial, next-to-last, final =
0.251043691627 0.0832466251273 0.0832466251286 0.121881906964 0.0368524944375 0.0368524944375
Force two-norm initial, final = 0 0 Force two-norm initial, final = 0 0
Force max component initial, final = 0 0 Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0 Final line search alpha, max atom move = 0 0
@ -115,12 +117,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.021537 | 0.022273 | 0.022721 | 0.3 | 52.30 Pair | 0.020462 | 0.021665 | 0.024967 | 1.3 | 51.93
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0090227 | 0.010484 | 0.011241 | 0.9 | 24.62 Comm | 0.0074174 | 0.010855 | 0.012527 | 2.0 | 26.02
Output | 0.0012829 | 0.0012937 | 0.001322 | 0.0 | 3.04 Output | 0.0012774 | 0.0012916 | 0.0013213 | 0.0 | 3.10
Modify | 0.00059366 | 0.00065958 | 0.00074434 | 0.0 | 1.55 Modify | 0.00056291 | 0.00068498 | 0.00096655 | 0.0 | 1.64
Other | | 0.007879 | | | 18.50 Other | | 0.007222 | | | 17.31
Nlocal: 50 ave 50 max 50 min Nlocal: 50 ave 50 max 50 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0

66
examples/SPIN/spinmin/log.30Mar20.spin.bfo_min.g++.1 → examples/SPIN/spinmin/log.14Apr20.spin.bfo_min.g++.1
View File

@ -1,4 +1,6 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# bfo in a 3d periodic box # bfo in a 3d periodic box
units metal units metal
@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 5780 atoms Created 5780 atoms
create_atoms CPU = 0.00263715 secs create_atoms CPU = 0.00207901 secs
# setting mass, mag. moments, and interactions for bcc iron # setting mass, mag. moments, and interactions for bcc iron
@ -88,35 +90,35 @@ Neighbor list info ...
bin: none bin: none
Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0100717228668283 -0.157514482753577 29662.6138827913 0 -0.157514482753568 0 0 0.0100717228668283 -0.0819172086358897 14831.3069413956 0 -0.0819172086358848
50 0.005 0.000106105812337003 -128.302297864595 0.20852963611197 0 -128.302297864593 50 0.005 0.000106105812337003 -64.1537237421016 0.104264818055985 0 -64.1537237421011
100 0.01 7.95347901119144e-06 -131.443802454864 0.0443887208129934 0 -131.443802454864 100 0.01 7.95347901119144e-06 -65.7246948990358 0.0221943604064967 0 -65.7246948990356
150 0.015 5.63006161138875e-07 -132.290742445363 0.0170945755448696 0 -132.290742445362 150 0.015 5.63006161138875e-07 -66.1482265152101 0.0085472877724348 0 -66.1482265152089
200 0.02 5.07390677383517e-07 -132.617042381797 0.00722760902397416 0 -132.617042381794 200 0.02 5.07390677383517e-07 -66.3114288519027 0.00361380451198708 0 -66.3114288519012
250 0.025 3.28458336892231e-07 -132.768391387196 0.00375506323936985 0 -132.768391387196 250 0.025 3.28458336892231e-07 -66.3872059963515 0.00187753161968493 0 -66.3872059963511
300 0.03 1.93294839202864e-07 -132.855050448035 0.00242748797849198 0 -132.855050448037 300 0.03 1.93294839202864e-07 -66.430641863042 0.00121374398924599 0 -66.4306418630428
350 0.035 1.13872157437693e-07 -132.916721243295 0.00190947374340301 0 -132.916721243294 350 0.035 1.13872157437693e-07 -66.461568509568 0.000954736871701507 0 -66.4615685095675
400 0.04 6.42075545620808e-08 -132.968673717532 0.00170812947236722 0 -132.968673717531 400 0.04 6.42075545620808e-08 -66.4876195742958 0.000854064736183609 0 -66.4876195742954
450 0.045 3.44210513403008e-08 -133.016835853948 0.00162581891801001 0 -133.01683585395 450 0.045 3.44210513403008e-08 -66.5117616436528 0.000812909459005007 0 -66.5117616436536
500 0.05 1.80394981485933e-08 -133.063285618522 0.00157948575061027 0 -133.063285618521 500 0.05 1.80394981485933e-08 -66.535035988126 0.000789742875305133 0 -66.5350359881254
550 0.055 9.54697157105863e-09 -133.108546735844 0.00153972043779074 0 -133.108546735848 550 0.055 9.54697157105863e-09 -66.5577061696949 0.000769860218895372 0 -66.5577061696963
600 0.06 5.22455110720346e-09 -133.152747376224 0.00150588231693256 0 -133.152747376224 600 0.06 5.22455110720346e-09 -66.5798382239523 0.000752941158466282 0 -66.5798382239526
650 0.065 2.95172977724016e-09 -133.196213916157 0.00149013043325255 0 -133.196213916157 650 0.065 2.95172977724016e-09 -66.6015980978057 0.000745065216626277 0 -66.6015980978057
700 0.07 1.6727567441294e-09 -133.239664937213 0.00150579785200124 0 -133.239664937215 700 0.07 1.6727567441294e-09 -66.6233484071647 0.000752898926000619 0 -66.6233484071653
750 0.075 9.17127001723567e-10 -133.284143160988 0.00156098281158252 0 -133.284143160988 750 0.075 9.17127001723567e-10 -66.6456135037774 0.000780491405791262 0 -66.6456135037769
800 0.08 4.72669535949609e-10 -133.330821565019 0.00165588566880277 0 -133.330821565018 800 0.08 4.72669535949609e-10 -66.6689812966982 0.000827942834401386 0 -66.6689812966976
850 0.085 2.25696738407094e-10 -133.380744852994 0.00178049276786377 0 -133.380744852991 850 0.085 2.25696738407094e-10 -66.6939726229253 0.000890246383931885 0 -66.6939726229243
900 0.09 1.0030717061716e-10 -133.434486347662 0.00191080746296935 0 -133.434486347662 900 0.09 1.0030717061716e-10 -66.7208685437728 0.000955403731484674 0 -66.720868543773
950 0.095 4.19867626359036e-11 -133.491696918799 0.00200704481090777 0 -133.491696918798 950 0.095 4.19867626359036e-11 -66.7494848991559 0.00100352240545389 0 -66.7494848991554
1000 0.1 1.64283478182092e-11 -133.550734414677 0.00202324820632667 0 -133.550734414676 1000 0.1 1.64283478182092e-11 -66.778989952382 0.00101162410316333 0 -66.7789899523816
Loop time of 9.33368 on 1 procs for 1000 steps with 5780 atoms Loop time of 8.81793 on 1 procs for 1000 steps with 5780 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = max iterations Stopping criterion = max iterations
Energy initial, next-to-last, final = Energy initial, next-to-last, final =
-0.157514482754 -133.549552626 -133.550734415 -0.0819172086359 -66.778399627 -66.7789899524
Force two-norm initial, final = 0 0 Force two-norm initial, final = 0 0
Force max component initial, final = 0 0 Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0 Final line search alpha, max atom move = 0 0
@ -125,12 +127,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 8.8542 | 8.8542 | 8.8542 | 0.0 | 94.86 Pair | 8.3388 | 8.3388 | 8.3388 | 0.0 | 94.57
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 0.25 Comm | 0.023951 | 0.023951 | 0.023951 | 0.0 | 0.27
Output | 0.31765 | 0.31765 | 0.31765 | 0.0 | 3.40 Output | 0.3172 | 0.3172 | 0.3172 | 0.0 | 3.60
Modify | 0.034948 | 0.034948 | 0.034948 | 0.0 | 0.37 Modify | 0.034405 | 0.034405 | 0.034405 | 0.0 | 0.39
Other | | 0.1033 | | | 1.11 Other | | 0.1036 | | | 1.17
Nlocal: 5780 ave 5780 max 5780 min Nlocal: 5780 ave 5780 max 5780 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -145,4 +147,4 @@ Total # of neighbors = 92480
Ave neighs/atom = 16 Ave neighs/atom = 16
Neighbor list builds = 0 Neighbor list builds = 0
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:09 Total wall time: 0:00:08

64
examples/SPIN/spinmin/log.30Mar20.spin.bfo_min.g++.4 → examples/SPIN/spinmin/log.14Apr20.spin.bfo_min.g++.4
View File

@ -1,4 +1,6 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# bfo in a 3d periodic box # bfo in a 3d periodic box
units metal units metal
@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
2 by 2 by 1 MPI processor grid 2 by 2 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 5780 atoms Created 5780 atoms
create_atoms CPU = 0.00143695 secs create_atoms CPU = 0.00117207 secs
# setting mass, mag. moments, and interactions for bcc iron # setting mass, mag. moments, and interactions for bcc iron
@ -88,35 +90,35 @@ Neighbor list info ...
bin: none bin: none
Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0100717228668283 -0.157514482753577 29662.6138827912 0 -0.157514482753586 0 0 0.0100717228668283 -0.0819172086358889 14831.3069413956 0 -0.0819172086358937
50 0.005 0.000106105812337003 -128.302297864594 0.20852963611197 0 -128.302297864594 50 0.005 0.000106105812337003 -64.1537237421014 0.104264818055985 0 -64.1537237421015
100 0.01 7.95347901119157e-06 -131.443802454864 0.0443887208129933 0 -131.443802454864 100 0.01 7.95347901119157e-06 -65.7246948990355 0.0221943604064966 0 -65.7246948990356
150 0.015 5.63006161138918e-07 -132.290742445363 0.0170945755448696 0 -132.290742445363 150 0.015 5.63006161138918e-07 -66.1482265152097 0.0085472877724348 0 -66.1482265152095
200 0.02 5.07390677383159e-07 -132.617042381796 0.00722760902397417 0 -132.617042381796 200 0.02 5.07390677383159e-07 -66.3114288519023 0.00361380451198709 0 -66.3114288519024
250 0.025 3.28458336892466e-07 -132.768391387196 0.00375506323936985 0 -132.768391387196 250 0.025 3.28458336892466e-07 -66.3872059963513 0.00187753161968492 0 -66.3872059963514
300 0.03 1.93294839202718e-07 -132.855050448036 0.00242748797849197 0 -132.855050448035 300 0.03 1.93294839202718e-07 -66.4306418630421 0.00121374398924599 0 -66.4306418630421
350 0.035 1.1387215743759e-07 -132.916721243294 0.00190947374340302 0 -132.916721243294 350 0.035 1.1387215743759e-07 -66.461568509568 0.00095473687170151 0 -66.4615685095675
400 0.04 6.42075545625297e-08 -132.968673717531 0.00170812947236721 0 -132.968673717531 400 0.04 6.42075545625297e-08 -66.4876195742954 0.000854064736183607 0 -66.4876195742956
450 0.045 3.44210513402635e-08 -133.016835853948 0.00162581891801002 0 -133.016835853949 450 0.045 3.44210513402635e-08 -66.5117616436528 0.000812909459005008 0 -66.5117616436531
500 0.05 1.80394981487191e-08 -133.063285618522 0.00157948575061026 0 -133.063285618522 500 0.05 1.80394981487191e-08 -66.5350359881262 0.000789742875305131 0 -66.5350359881262
550 0.055 9.54697157097866e-09 -133.108546735845 0.00153972043779074 0 -133.108546735845 550 0.055 9.54697157097866e-09 -66.5577061696951 0.000769860218895372 0 -66.5577061696951
600 0.06 5.22455110708009e-09 -133.152747376224 0.00150588231693256 0 -133.152747376224 600 0.06 5.22455110708009e-09 -66.5798382239529 0.000752941158466282 0 -66.5798382239528
650 0.065 2.95172977729162e-09 -133.196213916157 0.00149013043325256 0 -133.196213916158 650 0.065 2.95172977729162e-09 -66.601598097806 0.000745065216626281 0 -66.6015980978062
700 0.07 1.67275674393186e-09 -133.239664937213 0.00150579785200123 0 -133.239664937213 700 0.07 1.67275674393186e-09 -66.6233484071645 0.000752898926000615 0 -66.6233484071643
750 0.075 9.17127001716818e-10 -133.284143160989 0.00156098281158253 0 -133.284143160988 750 0.075 9.17127001716818e-10 -66.6456135037772 0.000780491405791264 0 -66.6456135037769
800 0.08 4.72669535990986e-10 -133.330821565019 0.00165588566880277 0 -133.330821565018 800 0.08 4.72669535990986e-10 -66.6689812966981 0.000827942834401387 0 -66.668981296698
850 0.085 2.25696738737671e-10 -133.380744852993 0.00178049276786377 0 -133.380744852993 850 0.085 2.25696738737671e-10 -66.6939726229253 0.000890246383931887 0 -66.6939726229253
900 0.09 1.00307170296094e-10 -133.434486347661 0.00191080746296935 0 -133.434486347661 900 0.09 1.00307170296094e-10 -66.7208685437728 0.000955403731484673 0 -66.7208685437728
950 0.095 4.19867626693269e-11 -133.4916969188 0.00200704481090778 0 -133.4916969188 950 0.095 4.19867626693269e-11 -66.7494848991562 0.00100352240545389 0 -66.7494848991562
1000 0.1 1.64283481770759e-11 -133.550734414677 0.00202324820632667 0 -133.550734414677 1000 0.1 1.64283481770759e-11 -66.7789899523816 0.00101162410316333 0 -66.7789899523818
Loop time of 2.5017 on 4 procs for 1000 steps with 5780 atoms Loop time of 2.42884 on 4 procs for 1000 steps with 5780 atoms
99.9% CPU use with 4 MPI tasks x no OpenMP threads 99.9% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = max iterations Stopping criterion = max iterations
Energy initial, next-to-last, final = Energy initial, next-to-last, final =
-0.157514482754 -133.549552626 -133.550734415 -0.0819172086359 -66.778399627 -66.7789899524
Force two-norm initial, final = 0 0 Force two-norm initial, final = 0 0
Force max component initial, final = 0 0 Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0 Final line search alpha, max atom move = 0 0
@ -125,12 +127,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 2.2676 | 2.2956 | 2.3111 | 1.1 | 91.76 Pair | 2.1221 | 2.164 | 2.2349 | 2.9 | 89.10
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.066787 | 0.08206 | 0.11001 | 5.9 | 3.28 Comm | 0.065814 | 0.13626 | 0.17868 | 11.7 | 5.61
Output | 0.085784 | 0.085815 | 0.085896 | 0.0 | 3.43 Output | 0.090046 | 0.090083 | 0.090171 | 0.0 | 3.71
Modify | 0.0082495 | 0.0087934 | 0.010231 | 0.9 | 0.35 Modify | 0.0081615 | 0.0083774 | 0.008673 | 0.2 | 0.34
Other | | 0.02939 | | | 1.17 Other | | 0.03009 | | | 1.24
Nlocal: 1445 ave 1445 max 1445 min Nlocal: 1445 ave 1445 max 1445 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0

44
examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_cg.g++.1 → examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_cg.g++.1
View File

@ -1,4 +1,6 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# bfo in a 3d periodic box # bfo in a 3d periodic box
units metal units metal
@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 5780 atoms Created 5780 atoms
create_atoms CPU = 0.00265002 secs create_atoms CPU = 0.00267482 secs
# setting mass, mag. moments, and interactions for bcc iron # setting mass, mag. moments, and interactions for bcc iron
@ -88,25 +90,25 @@ Neighbor list info ...
bin: none bin: none
Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes Per MPI rank memory allocation (min/avg/max) = 8.331 | 8.331 | 8.331 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0100717228668283 -0.157514482753577 29662.6138827913 0 -0.157514482753568 0 0 0.0100717228668283 -0.0819172086358897 14831.3069413956 0 -0.0819172086358848
100 0.01 8.80197005314557e-06 -132.800575336655 0.00453321072433843 0 -132.800575336654 100 0.01 8.80197005314557e-06 -66.4031731988352 0.00226660536216922 0 -66.4031731988347
200 0.02 6.70903250218956e-06 -133.121000843933 0.00207567256723324 0 -133.121000843933 200 0.02 6.70903250218956e-06 -66.5635391216766 0.00103783628361662 0 -66.563539121677
300 0.03 4.5381603452565e-06 -133.464726217611 0.00289666750134901 0 -133.464726217614 300 0.03 4.5381603452565e-06 -66.7355384861724 0.00144833375067451 0 -66.7355384861738
400 0.04 9.04820921016732e-07 -133.762019235444 0.00136447920297185 0 -133.762019235444 400 0.04 9.04820921016732e-07 -66.8839217283316 0.000682239601485924 0 -66.8839217283314
500 0.05 1.6866160174916e-06 -133.88833778215 0.00064925251985426 0 -133.888337782148 500 0.05 1.6866160174916e-06 -66.9469610803664 0.00032462625992713 0 -66.946961080365
600 0.06 1.78038217785001e-06 -133.951571511609 0.000321461409698896 0 -133.951571511609 600 0.06 1.78038217785001e-06 -66.9786113403508 0.000160730704849448 0 -66.9786113403509
700 0.07 1.49199057723078e-06 -133.981489428218 0.000147972931351619 0 -133.981489428217 700 0.07 1.49199057723078e-06 -66.9936279438935 7.39864656758093e-05 0 -66.9936279438931
800 0.08 1.15173756711067e-06 -133.99509691648 6.67918930412923e-05 0 -133.995096916483 800 0.08 1.15173756711067e-06 -67.0004605630263 3.33959465206462e-05 0 -67.0004605630278
900 0.09 8.48526364752965e-07 -134.001205290718 2.98691474716501e-05 0 -134.001205290719 900 0.09 8.48526364752965e-07 -67.0035249294341 1.49345737358251e-05 0 -67.0035249294347
1000 0.1 6.10346492876059e-07 -134.00394062735 1.34329761421094e-05 0 -134.003940627348 1000 0.1 6.10346492876059e-07 -67.004895757836 6.71648807105468e-06 0 -67.0048957578347
Loop time of 9.56002 on 1 procs for 1000 steps with 5780 atoms Loop time of 9.0061 on 1 procs for 1000 steps with 5780 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = max iterations Stopping criterion = max iterations
Energy initial, next-to-last, final = Energy initial, next-to-last, final =
-0.157514482754 -134.00391102 -134.003940627 -0.0819172086359 -67.0048809251 -67.0048957578
Force two-norm initial, final = 0 0 Force two-norm initial, final = 0 0
Force max component initial, final = 0 0 Force max component initial, final = 0 0
Final line search alpha, max atom move = 2.122e-314 0 Final line search alpha, max atom move = 2.122e-314 0
@ -115,12 +117,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 8.8771 | 8.8771 | 8.8771 | 0.0 | 92.86 Pair | 8.3237 | 8.3237 | 8.3237 | 0.0 | 92.42
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.023437 | 0.023437 | 0.023437 | 0.0 | 0.25 Comm | 0.023927 | 0.023927 | 0.023927 | 0.0 | 0.27
Output | 0.32043 | 0.32043 | 0.32043 | 0.0 | 3.35 Output | 0.31783 | 0.31783 | 0.31783 | 0.0 | 3.53
Modify | 0.034444 | 0.034444 | 0.034444 | 0.0 | 0.36 Modify | 0.034633 | 0.034633 | 0.034633 | 0.0 | 0.38
Other | | 0.3046 | | | 3.19 Other | | 0.306 | | | 3.40
Nlocal: 5780 ave 5780 max 5780 min Nlocal: 5780 ave 5780 max 5780 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

44
examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_cg.g++.4 → examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_cg.g++.4
View File

@ -1,4 +1,6 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# bfo in a 3d periodic box # bfo in a 3d periodic box
units metal units metal
@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 19.8)
2 by 2 by 1 MPI processor grid 2 by 2 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 5780 atoms Created 5780 atoms
create_atoms CPU = 0.00109196 secs create_atoms CPU = 0.000908136 secs
# setting mass, mag. moments, and interactions for bcc iron # setting mass, mag. moments, and interactions for bcc iron
@ -88,25 +90,25 @@ Neighbor list info ...
bin: none bin: none
Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0100717228668283 -0.157514482753577 29662.6138827912 0 -0.157514482753586 0 0 0.0100717228668283 -0.0819172086358889 14831.3069413956 0 -0.0819172086358937
100 0.01 8.80197005315463e-06 -132.800575336655 0.00453321072433844 0 -132.800575336655 100 0.01 8.80197005315463e-06 -66.403173198835 0.00226660536216922 0 -66.4031731988351
200 0.02 6.7090325022051e-06 -133.121000843933 0.00207567256723326 0 -133.121000843933 200 0.02 6.7090325022051e-06 -66.563539121677 0.00103783628361663 0 -66.5635391216769
300 0.03 4.53816034526952e-06 -133.464726217612 0.00289666750134902 0 -133.464726217612 300 0.03 4.53816034526952e-06 -66.7355384861727 0.00144833375067451 0 -66.7355384861724
400 0.04 9.04820921046463e-07 -133.762019235443 0.00136447920297183 0 -133.762019235443 400 0.04 9.04820921046463e-07 -66.8839217283311 0.000682239601485917 0 -66.883921728331
500 0.05 1.68661601751279e-06 -133.888337782149 0.00064925251985426 0 -133.888337782149 500 0.05 1.68661601751279e-06 -66.9469610803655 0.00032462625992713 0 -66.9469610803655
600 0.06 1.78038217786708e-06 -133.951571511608 0.000321461409698895 0 -133.951571511608 600 0.06 1.78038217786708e-06 -66.9786113403506 0.000160730704849447 0 -66.9786113403508
700 0.07 1.4919905772389e-06 -133.981489428217 0.000147972931351615 0 -133.981489428218 700 0.07 1.4919905772389e-06 -66.9936279438931 7.39864656758075e-05 0 -66.9936279438932
800 0.08 1.15173756711682e-06 -133.995096916479 6.67918930412913e-05 0 -133.99509691648 800 0.08 1.15173756711682e-06 -67.0004605630262 3.33959465206457e-05 0 -67.0004605630265
900 0.09 8.48526364761828e-07 -134.001205290718 2.98691474716502e-05 0 -134.001205290718 900 0.09 8.48526364761828e-07 -67.0035249294341 1.49345737358251e-05 0 -67.0035249294341
1000 0.1 6.10346492874848e-07 -134.00394062735 1.34329761421094e-05 0 -134.00394062735 1000 0.1 6.10346492874848e-07 -67.0048957578355 6.71648807105468e-06 0 -67.0048957578356
Loop time of 2.54966 on 4 procs for 1000 steps with 5780 atoms Loop time of 2.40179 on 4 procs for 1000 steps with 5780 atoms
99.9% CPU use with 4 MPI tasks x no OpenMP threads 100.0% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = max iterations Stopping criterion = max iterations
Energy initial, next-to-last, final = Energy initial, next-to-last, final =
-0.157514482754 -134.00391102 -134.003940627 -0.0819172086359 -67.0048809251 -67.0048957578
Force two-norm initial, final = 0 0 Force two-norm initial, final = 0 0
Force max component initial, final = 0 0 Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0 Final line search alpha, max atom move = 0 0
@ -115,12 +117,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 2.2558 | 2.2844 | 2.3289 | 1.9 | 89.59 Pair | 2.1174 | 2.1533 | 2.179 | 1.6 | 89.66
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.048988 | 0.093425 | 0.12194 | 9.5 | 3.66 Comm | 0.049849 | 0.075596 | 0.11152 | 8.4 | 3.15
Output | 0.082843 | 0.083898 | 0.084919 | 0.3 | 3.29 Output | 0.082974 | 0.084081 | 0.085145 | 0.3 | 3.50
Modify | 0.0081415 | 0.0082042 | 0.0082667 | 0.1 | 0.32 Modify | 0.0082345 | 0.008339 | 0.008424 | 0.1 | 0.35
Other | | 0.07977 | | | 3.13 Other | | 0.08043 | | | 3.35
Nlocal: 1445 ave 1445 max 1445 min Nlocal: 1445 ave 1445 max 1445 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0

43
examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_lbfgs.g++.1 → examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_lbfgs.g++.1
View File

@ -1,4 +1,6 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# bfo in a 3d periodic box # bfo in a 3d periodic box
units metal units metal
@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 3.96)
1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 1156 atoms Created 1156 atoms
create_atoms CPU = 0.00190592 secs create_atoms CPU = 0.00159788 secs
# setting mass, mag. moments, and interactions for bcc iron # setting mass, mag. moments, and interactions for bcc iron
@ -89,37 +91,36 @@ Neighbor list info ...
bin: none bin: none
Per MPI rank memory allocation (min/avg/max) = 7.748 | 7.748 | 7.748 Mbytes Per MPI rank memory allocation (min/avg/max) = 7.748 | 7.748 | 7.748 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0205636053306396 -0.21723077139301 3074.80958674664 0 -0.21723077139301 0 0 0.0205636053306396 -0.109252321944233 1537.40479337332 0 -0.109252321944233
50 0.005 0.000800557938107919 -19.3172378712837 0.587052452031493 0 -19.3172378712837 50 0.005 0.000800557938107919 -9.65918446070017 0.293526226015746 0 -9.65918446070018
100 0.01 0.000434178067296136 -19.6347095376085 0.273684186181794 0 -19.6347095376086 100 0.01 0.000434178067296136 -9.81803976806455 0.136842093090897 0 -9.81803976806459
150 0.015 9.48307628510239e-06 -19.7051208100556 0.00167029725424758 0 -19.7051208100558 150 0.015 9.48307628510239e-06 -9.85315267460926 0.000835148627123792 0 -9.85315267460932
200 0.02 9.40072944704056e-06 -19.7061021549234 1.54466954002072e-05 0 -19.7061021549234 200 0.02 9.40072944704056e-06 -9.85364693487847 7.72334770010361e-06 0 -9.85364693487844
250 0.025 5.05117500164935e-07 -19.7061079450706 1.14487564389966e-07 0 -19.7061079450706 250 0.025 5.05117500164935e-07 -9.85364764712935 5.72437821949831e-08 0 -9.85364764712939
300 0.03 2.15063977474981e-09 -19.7061079411039 4.19940489046789e-12 0 -19.7061079411039 300 0.03 2.15063977474981e-09 -9.85364764787459 2.09970244523395e-12 0 -9.8536476478746
350 0.035 2.68770538011538e-10 -19.7061079387852 4.28062843775746e-14 0 -19.706107938785 303 0.0303 1.43831710574092e-09 -9.85364764787493 1.70336397715489e-13 0 -9.85364764787493
355 0.0355 3.55891894817714e-11 -19.7061079389004 1.20287624754126e-15 0 -19.7061079389003 Loop time of 0.328641 on 1 procs for 303 steps with 1156 atoms
Loop time of 0.409322 on 1 procs for 355 steps with 1156 atoms
99.0% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = force tolerance Stopping criterion = energy tolerance
Energy initial, next-to-last, final = Energy initial, next-to-last, final =
-0.217230771393 -19.7061079389 -19.7061079389 -0.109252321944 -9.85364764787 -9.85364764787
Force two-norm initial, final = 0 0 Force two-norm initial, final = 0 0
Force max component initial, final = 0 0 Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0 Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 355 355 Iterations, force evaluations = 303 303
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.344 | 0.344 | 0.344 | 0.0 | 84.04 Pair | 0.27332 | 0.27332 | 0.27332 | 0.0 | 83.17
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 0.33 Comm | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.34
Output | 0.021055 | 0.021055 | 0.021055 | 0.0 | 5.14 Output | 0.018038 | 0.018038 | 0.018038 | 0.0 | 5.49
Modify | 0.0024285 | 0.0024285 | 0.0024285 | 0.0 | 0.59 Modify | 0.0020421 | 0.0020421 | 0.0020421 | 0.0 | 0.62
Other | | 0.04048 | | | 9.89 Other | | 0.03412 | | | 10.38
Nlocal: 1156 ave 1156 max 1156 min Nlocal: 1156 ave 1156 max 1156 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

42
examples/SPIN/spinmin/log.30Mar20.spin.bfo_min_lbfgs.g++.4 → examples/SPIN/spinmin/log.14Apr20.spin.bfo_min_lbfgs.g++.4
View File

@ -1,4 +1,6 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# bfo in a 3d periodic box # bfo in a 3d periodic box
units metal units metal
@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (134.64 134.64 3.96)
2 by 2 by 1 MPI processor grid 2 by 2 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 1156 atoms Created 1156 atoms
create_atoms CPU = 0.000856876 secs create_atoms CPU = 0.00098896 secs
# setting mass, mag. moments, and interactions for bcc iron # setting mass, mag. moments, and interactions for bcc iron
@ -89,36 +91,36 @@ Neighbor list info ...
bin: none bin: none
Per MPI rank memory allocation (min/avg/max) = 7.619 | 7.619 | 7.619 Mbytes Per MPI rank memory allocation (min/avg/max) = 7.619 | 7.619 | 7.619 Mbytes
Step Time v_magnorm v_emag v_tmag Temp TotEng Step Time v_magnorm v_emag v_tmag Temp TotEng
0 0 0.0205636053306396 -0.217230771393011 3074.80958674665 0 -0.217230771393012 0 0 0.0205636053306396 -0.109252321944234 1537.40479337332 0 -0.109252321944234
50 0.005 0.00080055793810568 -19.3172378712837 0.587052452031484 0 -19.3172378712837 50 0.005 0.00080055793810568 -9.65918446070018 0.293526226015742 0 -9.65918446070018
100 0.01 0.000434178089299568 -19.6347095374991 0.273684182125484 0 -19.6347095374991 100 0.01 0.000434178089299568 -9.81803976800935 0.136842091062742 0 -9.81803976800936
150 0.015 9.48305696976556e-06 -19.7051208101142 0.00167024832242908 0 -19.7051208101142 150 0.015 9.48305696976556e-06 -9.85315267463944 0.000835124161214539 0 -9.85315267463943
200 0.02 9.48404729540188e-06 -19.7061021677869 1.56791127524357e-05 0 -19.7061021677869 200 0.02 9.48404729540188e-06 -9.85364693589303 7.83955637621785e-06 0 -9.85364693589302
250 0.025 2.53129638591035e-07 -19.7061079301131 1.07608919893302e-07 0 -19.706107930113 250 0.025 2.53129638591035e-07 -9.85364764689316 5.38044599466511e-08 0 -9.85364764689315
300 0.03 1.70353573452093e-08 -19.7061079351544 1.13074385981283e-10 0 -19.7061079351544 300 0.03 1.70353573452093e-08 -9.85364764787448 5.65371929906417e-11 0 -9.85364764787448
345 0.0345 1.54519631528762e-11 -19.7061079391073 1.36581425973311e-15 0 -19.7061079391074 318 0.0318 1.78606698438076e-09 -9.85364764787558 5.01580212144594e-14 0 -9.85364764787559
Loop time of 0.119735 on 4 procs for 345 steps with 1156 atoms Loop time of 0.107177 on 4 procs for 318 steps with 1156 atoms
99.7% CPU use with 4 MPI tasks x no OpenMP threads 99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = force tolerance Stopping criterion = energy tolerance
Energy initial, next-to-last, final = Energy initial, next-to-last, final =
-0.217230771393 -19.7061079391 -19.7061079391 -0.109252321944 -9.85364764788 -9.85364764788
Force two-norm initial, final = 0 0 Force two-norm initial, final = 0 0
Force max component initial, final = 0 0 Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0 Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 345 345 Iterations, force evaluations = 318 318
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.084716 | 0.088366 | 0.093719 | 1.1 | 73.80 Pair | 0.074155 | 0.077992 | 0.081876 | 1.2 | 72.77
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0052106 | 0.010567 | 0.014209 | 3.3 | 8.82 Comm | 0.005573 | 0.0094561 | 0.013285 | 3.4 | 8.82
Output | 0.0051038 | 0.0051106 | 0.0051301 | 0.0 | 4.27 Output | 0.005054 | 0.0050632 | 0.0050869 | 0.0 | 4.72
Modify | 0.00058246 | 0.00063002 | 0.00066781 | 0.0 | 0.53 Modify | 0.00055051 | 0.00058657 | 0.00066018 | 0.0 | 0.55
Other | | 0.01506 | | | 12.58 Other | | 0.01408 | | | 13.14
Nlocal: 289 ave 289 max 289 min Nlocal: 289 ave 289 max 289 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0

42
examples/SPIN/spinmin/log.30Mar20.spin.iron_min.g++.1 → examples/SPIN/spinmin/log.14Apr20.spin.iron_min.g++.1
View File

@ -1,4 +1,6 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# bcc iron in a 3d periodic box # bcc iron in a 3d periodic box
units metal units metal
@ -76,25 +78,25 @@ Neighbor list info ...
bin: standard bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.848 | 6.848 | 6.848 Mbytes Per MPI rank memory allocation (min/avg/max) = 6.848 | 6.848 | 6.848 Mbytes
Step Time v_magx v_magz v_magnorm v_tmag TotEng Step Time v_magx v_magz v_magnorm v_tmag TotEng
0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 10097.1215247536 -0.701465876910694 0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.56076237679 -0.354774619362398
100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 0.000125111389755694 -50.578744362023 100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778472e-05 -25.2894057771132
200 0.02 -0.584864756506845 -0.0547143484057153 0.999999990495506 6.99564520908124e-06 -50.5787971409244 200 0.02 -0.584864756506845 -0.0547143484057153 0.999999990495506 3.49782260454062e-06 -25.289435991418
300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988174 7.66190453610032e-06 -50.5788061208586 300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988174 3.83095226805016e-06 -25.2894449433165
400 0.04 -0.584642875238893 -0.0612373075362701 0.999999999999986 8.57151665416451e-06 -50.5788161053511 400 0.04 -0.584642875238893 -0.0612373075362701 0.999999999999986 4.28575832708226e-06 -25.2894549277735
500 0.05 -0.584511765589529 -0.0647826190376231 1 9.58842973898173e-06 -50.5788272748485 500 0.05 -0.584511765589529 -0.0647826190376231 1 4.79421486949086e-06 -25.2894660972709
600 0.06 -0.584365074206159 -0.0685313536438759 1 1.07248414528367e-05 -50.5788397688161 600 0.06 -0.584365074206159 -0.0685313536438759 1 5.36242072641834e-06 -25.2894785912384
700 0.07 -0.584200963215273 -0.072494846958872 1 1.19945049891844e-05 -50.5788537427261 700 0.07 -0.584200963215273 -0.072494846958872 1 5.99725249459222e-06 -25.2894925651485
800 0.08 -0.584017381477007 -0.0766850043611195 0.999999999999999 1.34126838398365e-05 -50.5788693699026 800 0.08 -0.584017381477007 -0.0766850043611195 0.999999999999999 6.70634191991825e-06 -25.289508192325
900 0.09 -0.583812040722351 -0.0811143180675364 0.999999999999999 1.4996298871883e-05 -50.5788868434701 900 0.09 -0.583812040722351 -0.0811143180675364 0.999999999999999 7.49814943594148e-06 -25.2895256658925
1000 0.1 -0.583582389243979 -0.0857958823565731 0.999999999999998 1.67640851822444e-05 -50.5789063784909 1000 0.1 -0.583582389243979 -0.0857958823565731 0.999999999999998 8.38204259112222e-06 -25.2895452009133
Loop time of 0.198638 on 1 procs for 1000 steps with 250 atoms Loop time of 0.199799 on 1 procs for 1000 steps with 250 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = max iterations Stopping criterion = max iterations
Energy initial, next-to-last, final = Energy initial, next-to-last, final =
-0.701465876911 -50.5789061722 -50.5789063785 -0.354774619362 -25.2895449946 -25.2895452009
Force two-norm initial, final = 0 0 Force two-norm initial, final = 0 0
Force max component initial, final = 0 0 Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0 Final line search alpha, max atom move = 0 0
@ -103,12 +105,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.18003 | 0.18003 | 0.18003 | 0.0 | 90.63 Pair | 0.1795 | 0.1795 | 0.1795 | 0.0 | 89.84
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0052125 | 0.0052125 | 0.0052125 | 0.0 | 2.62 Comm | 0.0056038 | 0.0056038 | 0.0056038 | 0.0 | 2.80
Output | 0.0067494 | 0.0067494 | 0.0067494 | 0.0 | 3.40 Output | 0.0074773 | 0.0074773 | 0.0074773 | 0.0 | 3.74
Modify | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.75 Modify | 0.0016823 | 0.0016823 | 0.0016823 | 0.0 | 0.84
Other | | 0.005157 | | | 2.60 Other | | 0.005533 | | | 2.77
Nlocal: 250 ave 250 max 250 min Nlocal: 250 ave 250 max 250 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

44
examples/SPIN/spinmin/log.30Mar20.spin.iron_min.g++.4 → examples/SPIN/spinmin/log.14Apr20.spin.iron_min.g++.4
View File

@ -1,4 +1,6 @@
LAMMPS (18 Feb 2020) LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# bcc iron in a 3d periodic box # bcc iron in a 3d periodic box
units metal units metal
@ -17,7 +19,7 @@ Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
1 by 2 by 2 MPI processor grid 1 by 2 by 2 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 250 atoms Created 250 atoms
create_atoms CPU = 0.00105882 secs create_atoms CPU = 0.000731945 secs
# setting mass, mag. moments, and interactions for bcc iron # setting mass, mag. moments, and interactions for bcc iron
@ -76,25 +78,25 @@ Neighbor list info ...
bin: standard bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.828 | 6.829 | 6.829 Mbytes Per MPI rank memory allocation (min/avg/max) = 6.828 | 6.829 | 6.829 Mbytes
Step Time v_magx v_magz v_magnorm v_tmag TotEng Step Time v_magx v_magz v_magnorm v_tmag TotEng
0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 10097.1215247536 -0.701465876910695 0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.5607623768 -0.354774619362399
100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 0.000125111389755698 -50.5787443620229 100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778489e-05 -25.2894057771132
200 0.02 -0.584864756506845 -0.0547143484057154 0.999999990495506 6.99564520908101e-06 -50.5787971409246 200 0.02 -0.584864756506845 -0.0547143484057154 0.999999990495506 3.49782260454051e-06 -25.2894359914181
300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988173 7.66190453609995e-06 -50.5788061208592 300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988173 3.83095226804998e-06 -25.2894449433168
400 0.04 -0.584642875238891 -0.06123730753627 0.999999999999984 8.57151665416457e-06 -50.5788161053499 400 0.04 -0.584642875238891 -0.06123730753627 0.999999999999984 4.28575832708228e-06 -25.2894549277729
500 0.05 -0.584511765589526 -0.0647826190376232 0.999999999999999 9.58842973898121e-06 -50.5788272748473 500 0.05 -0.584511765589526 -0.0647826190376232 0.999999999999999 4.79421486949061e-06 -25.2894660972702
600 0.06 -0.584365074206158 -0.0685313536438759 0.999999999999999 1.07248414528365e-05 -50.5788397688148 600 0.06 -0.584365074206158 -0.0685313536438759 0.999999999999999 5.36242072641826e-06 -25.2894785912378
700 0.07 -0.584200963215272 -0.0724948469588718 1 1.19945049891844e-05 -50.5788537427249 700 0.07 -0.584200963215272 -0.0724948469588718 1 5.99725249459218e-06 -25.2894925651479
800 0.08 -0.584017381477007 -0.0766850043611196 1 1.34126838398368e-05 -50.5788693699014 800 0.08 -0.584017381477007 -0.0766850043611196 1 6.7063419199184e-06 -25.2895081923244
900 0.09 -0.583812040722352 -0.0811143180675365 0.999999999999998 1.49962988718831e-05 -50.5788868434688 900 0.09 -0.583812040722352 -0.0811143180675365 0.999999999999998 7.49814943594153e-06 -25.2895256658919
1000 0.1 -0.583582389243979 -0.0857958823565732 0.999999999999999 1.67640851822441e-05 -50.5789063784897 1000 0.1 -0.583582389243979 -0.0857958823565732 0.999999999999999 8.38204259112203e-06 -25.2895452009127
Loop time of 0.0884451 on 4 procs for 1000 steps with 250 atoms Loop time of 0.086317 on 4 procs for 1000 steps with 250 atoms
98.5% CPU use with 4 MPI tasks x no OpenMP threads 99.9% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = max iterations Stopping criterion = max iterations
Energy initial, next-to-last, final = Energy initial, next-to-last, final =
-0.701465876911 -50.5789061722 -50.5789063785 -0.354774619362 -25.2895449946 -25.2895452009
Force two-norm initial, final = 0 0 Force two-norm initial, final = 0 0
Force max component initial, final = 0 0 Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0 Final line search alpha, max atom move = 0 0
@ -103,12 +105,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.042681 | 0.045882 | 0.051702 | 1.6 | 51.88 Pair | 0.042744 | 0.045964 | 0.049416 | 1.2 | 53.25
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.026088 | 0.032027 | 0.034881 | 2.0 | 36.21 Comm | 0.026905 | 0.030113 | 0.033464 | 1.5 | 34.89
Output | 0.0023928 | 0.0024027 | 0.0024304 | 0.0 | 2.72 Output | 0.0023746 | 0.0023909 | 0.0024335 | 0.1 | 2.77
Modify | 0.00047779 | 0.00051093 | 0.00056863 | 0.0 | 0.58 Modify | 0.00052047 | 0.00055218 | 0.00058579 | 0.0 | 0.64
Other | | 0.007622 | | | 8.62 Other | | 0.007297 | | | 8.45
Nlocal: 62.5 ave 65 max 60 min Nlocal: 62.5 ave 65 max 60 min
Histogram: 2 0 0 0 0 0 0 0 0 2 Histogram: 2 0 0 0 0 0 0 0 0 2