Merge remote-tracking branch 'github/develop' into collected-small-fixes
This commit is contained in:
Axel Kohlmeyer
35
examples/PACKAGES/moments/in.converge
Normal file
35
examples/PACKAGES/moments/in.converge
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@ -0,0 +1,35 @@
|
||||
# Detect convergence in a simulation using the relative change in
|
||||
# moments. This demonstrates the "history" option.
|
||||
# ---------------------------------------------------------------------
|
||||
|
||||
# create pure copper system
|
||||
units metal
|
||||
lattice fcc 3.75
|
||||
region box block 0 6 0 6 0 6
|
||||
create_box 2 box
|
||||
|
||||
timestep 0.002
|
||||
create_atoms 1 box
|
||||
|
||||
pair_style eam/alloy
|
||||
pair_coeff * * AlCu.eam.alloy Cu Al
|
||||
|
||||
# Initialize to a high temperature, then cool in npt ensemble
|
||||
velocity all create 1000.0 6567345
|
||||
fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt)
|
||||
|
||||
# compute mean and stddev over the preceding 5000 steps, every 20 steps
|
||||
variable toteng equal "etotal"
|
||||
fix 2 all ave/moments 10 500 200 v_toteng mean stddev history 5
|
||||
|
||||
# Convergence criterion: stddev is smaller than threshold and was previously larger
|
||||
# This avoids issues with system oscillations in the order of the averaging window
|
||||
# that would otherwise lead to "nodes" in the stddev.
|
||||
variable conv equal "(f_2[2] < 2.0) && (f_2[2][1] < f_2[2][5])"
|
||||
fix 3 all halt 100 v_conv == 1
|
||||
|
||||
thermo_style custom step temp press etotal f_2[*][1] f_2[*][5] v_conv
|
||||
|
||||
thermo 100
|
||||
run 10000
|
||||
|
||||
27
examples/PACKAGES/moments/in.simple
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27
examples/PACKAGES/moments/in.simple
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@ -0,0 +1,27 @@
|
||||
# Perform a simple simulation and output the moments of the total energy
|
||||
# ---------------------------------------------------------------------
|
||||
|
||||
# create pure copper system
|
||||
units metal
|
||||
lattice fcc 3.75
|
||||
region box block 0 6 0 6 0 6
|
||||
create_box 2 box
|
||||
|
||||
timestep 0.002
|
||||
create_atoms 1 box
|
||||
|
||||
pair_style eam/alloy
|
||||
pair_coeff * * AlCu.eam.alloy Cu Al
|
||||
|
||||
# Initialize to a high temperature, then cool in npt ensemble
|
||||
velocity all create 1000.0 6567345
|
||||
fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt)
|
||||
|
||||
variable toteng equal "etotal"
|
||||
fix 2 all ave/moments 5 200 100 v_toteng mean stddev variance skew kurtosis
|
||||
|
||||
thermo_style custom step temp press etotal f_2[*]
|
||||
|
||||
thermo 100
|
||||
run 10000
|
||||
|
||||
28
examples/PACKAGES/moments/in.valtest
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28
examples/PACKAGES/moments/in.valtest
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@ -0,0 +1,28 @@
|
||||
# Output raw and computed data. This can be used to perform the moment
|
||||
# calculation in some external tool and validate our results
|
||||
# ---------------------------------------------------------------------
|
||||
|
||||
# create pure copper system
|
||||
units metal
|
||||
lattice fcc 3.75
|
||||
region box block 0 6 0 6 0 6
|
||||
create_box 2 box
|
||||
|
||||
timestep 0.002
|
||||
create_atoms 1 box
|
||||
|
||||
pair_style eam/alloy
|
||||
pair_coeff * * AlCu.eam.alloy Cu Al
|
||||
|
||||
# Initialize to a high temperature, then cool in npt ensemble
|
||||
velocity all create 1000.0 6567345
|
||||
fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt)
|
||||
|
||||
variable toteng equal "etotal"
|
||||
fix 2 all ave/moments 1 10 10 v_toteng mean variance skew kurtosis
|
||||
|
||||
thermo_style custom step etotal f_2[*]
|
||||
thermo_modify format float %14.8f
|
||||
|
||||
thermo 1
|
||||
run 100
|
||||
171
examples/PACKAGES/moments/log.02May2025.converge.g++.1
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171
examples/PACKAGES/moments/log.02May2025.converge.g++.1
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@ -0,0 +1,171 @@
|
||||
LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# create pure copper system
|
||||
units metal
|
||||
lattice fcc 3.75
|
||||
Lattice spacing in x,y,z = 3.75 3.75 3.75
|
||||
region box block 0 6 0 6 0 6
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 0) to (22.5 22.5 22.5)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
|
||||
timestep 0.002
|
||||
create_atoms 1 box
|
||||
Created 864 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
|
||||
pair_style eam/alloy
|
||||
pair_coeff * * AlCu.eam.alloy Cu Al
|
||||
|
||||
# Initialize to a high temperature, then cool in npt ensemble
|
||||
velocity all create 1000.0 6567345
|
||||
fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt)
|
||||
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt)
|
||||
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111
|
||||
|
||||
variable toteng equal "etotal"
|
||||
fix 2 all ave/moments 10 500 200 v_toteng mean stddev history 5
|
||||
|
||||
variable conv equal "(f_2[2] < 2) && (f_2[2][1] < f_2[2][5])"
|
||||
fix 3 all halt 1000 v_conv == 1
|
||||
|
||||
thermo_style custom step temp press etotal f_2[*][1] f_2[*][5] v_conv
|
||||
|
||||
thermo 100
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 8.6825
|
||||
ghost atom cutoff = 8.6825
|
||||
binsize = 4.34125, bins = 6 6 6
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair eam/alloy, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.484 | 3.484 | 3.484 Mbytes
|
||||
Step Temp Press TotEng f_2[1][1] f_2[2][1] f_2[1][5] f_2[2][5] v_conv
|
||||
0 1000 -107410.22 -2884.9159 0 0 0 0 0
|
||||
100 512.04214 -124.66263 -2928.6 0 0 0 0 0
|
||||
200 479.34328 -136.26635 -2931.3905 -2928.6251 2.1584834 0 0 0
|
||||
300 480.05298 128.92946 -2933.9233 -2928.6251 2.1584834 0 0 0
|
||||
400 471.83641 -29.253334 -2936.8631 -2931.3742 3.3668783 0 0 0
|
||||
500 456.96309 -274.69336 -2939.9081 -2931.3742 3.3668783 0 0 0
|
||||
600 450.32413 14.606227 -2942.973 -2934.277 5.0681849 0 0 0
|
||||
700 431.71192 -45.641261 -2946.006 -2934.277 5.0681849 0 0 0
|
||||
800 436.4217 589.91981 -2948.8885 -2937.2386 6.823233 0 0 0
|
||||
900 407.84688 -3728.1499 -2951.6643 -2937.2386 6.823233 0 0 0
|
||||
1000 401.69178 6695.3653 -2954.2959 -2940.1463 8.4728269 -2928.6251 2.1584834 0
|
||||
1100 370.87469 -2294.843 -2956.9413 -2940.1463 8.4728269 -2928.6251 2.1584834 0
|
||||
1200 375.15562 704.6568 -2959.3841 -2942.9613 10.001542 -2931.3742 3.3668783 0
|
||||
1300 371.09077 -493.04016 -2961.6803 -2942.9613 10.001542 -2931.3742 3.3668783 0
|
||||
1400 365.88512 490.98174 -2963.8365 -2945.6475 11.378724 -2934.277 5.0681849 0
|
||||
1500 358.42655 -218.94911 -2965.8652 -2945.6475 11.378724 -2934.277 5.0681849 0
|
||||
1600 329.08402 56.411923 -2967.7662 -2948.1844 12.597017 -2937.2386 6.823233 0
|
||||
1700 317.74207 1192.918 -2969.557 -2948.1844 12.597017 -2937.2386 6.823233 0
|
||||
1800 331.98966 -2205.7213 -2971.1465 -2950.559 13.653575 -2940.1463 8.4728269 0
|
||||
1900 330.96814 1401.3066 -2972.6923 -2950.559 13.653575 -2940.1463 8.4728269 0
|
||||
2000 315.41816 -909.41909 -2974.0785 -2952.7764 14.568194 -2942.9613 10.001542 0
|
||||
2100 320.4269 1226.2006 -2975.3676 -2952.7764 14.568194 -2942.9613 10.001542 0
|
||||
2200 302.88235 -1238.8052 -2976.5099 -2954.8327 15.341787 -2945.6475 11.378724 0
|
||||
2300 300.4349 2667.202 -2977.5329 -2954.8327 15.341787 -2945.6475 11.378724 0
|
||||
2400 292.94691 -5532.1854 -2978.3724 -2956.7266 15.978754 -2948.1844 12.597017 0
|
||||
2500 286.12064 4647.3841 -2979.2217 -2956.7266 15.978754 -2948.1844 12.597017 0
|
||||
2600 290.74305 -1950.526 -2979.9142 -2958.4592 16.485773 -2950.559 13.653575 0
|
||||
2700 281.51347 937.60472 -2980.4808 -2958.4592 16.485773 -2950.559 13.653575 0
|
||||
2800 279.71836 -801.62498 -2980.8899 -2960.032 16.869365 -2952.7764 14.568194 0
|
||||
2900 277.41241 609.21495 -2981.1721 -2960.032 16.869365 -2952.7764 14.568194 0
|
||||
3000 281.31161 -760.27203 -2981.3003 -2961.4399 17.128547 -2954.8327 15.341787 0
|
||||
3100 284.72904 315.53038 -2981.297 -2961.4399 17.128547 -2954.8327 15.341787 0
|
||||
3200 278.39445 516.25074 -2981.1224 -2962.6768 17.263037 -2956.7266 15.978754 0
|
||||
3300 294.46998 -655.06212 -2980.8266 -2962.6768 17.263037 -2956.7266 15.978754 0
|
||||
3400 290.04647 788.30424 -2980.3963 -2963.7417 17.280979 -2958.4592 16.485773 0
|
||||
3500 283.218 -844.33188 -2979.8504 -2963.7417 17.280979 -2958.4592 16.485773 0
|
||||
3600 288.76031 1339.2734 -2979.2382 -2964.6345 17.192698 -2960.032 16.869365 0
|
||||
3700 289.44519 -3015.7161 -2978.5394 -2964.6345 17.192698 -2960.032 16.869365 0
|
||||
3800 309.04206 5579.3265 -2977.8282 -2965.3649 17.01845 -2961.4399 17.128547 0
|
||||
3900 309.34588 -4255.5213 -2977.1281 -2965.3649 17.01845 -2961.4399 17.128547 0
|
||||
4000 305.79444 2358.1383 -2976.5251 -2965.9537 16.784519 -2962.6768 17.263037 0
|
||||
4100 309.12957 -1401.6484 -2975.9173 -2965.9537 16.784519 -2962.6768 17.263037 0
|
||||
4200 309.41928 1180.4111 -2975.3857 -2966.4277 16.516135 -2963.7417 17.280979 0
|
||||
4300 299.88949 -1549.6591 -2974.927 -2966.4277 16.516135 -2963.7417 17.280979 0
|
||||
4400 319.09918 1937.7006 -2974.5598 -2966.8138 16.232551 -2964.6345 17.192698 0
|
||||
4500 326.48719 -1489.2073 -2974.311 -2966.8138 16.232551 -2964.6345 17.192698 0
|
||||
4600 310.93392 37.586899 -2974.1959 -2967.1394 15.948448 -2965.3649 17.01845 0
|
||||
4700 314.28994 317.12347 -2974.1763 -2967.1394 15.948448 -2965.3649 17.01845 0
|
||||
4800 309.88756 -698.72705 -2974.2892 -2967.4334 15.675606 -2965.9537 16.784519 0
|
||||
4900 309.53444 962.42921 -2974.5261 -2967.4334 15.675606 -2965.9537 16.784519 0
|
||||
5000 316.06666 -1869.3275 -2974.8492 -2967.7182 15.421633 -2966.4277 16.516135 0
|
||||
5100 304.82485 4042.6797 -2975.2715 -2967.7182 15.421633 -2966.4277 16.516135 0
|
||||
5200 307.75342 -5058.4814 -2975.7195 -2969.5853 13.236776 -2966.8138 16.232551 0
|
||||
5300 298.83511 3096.4566 -2976.3329 -2969.5853 13.236776 -2966.8138 16.232551 0
|
||||
5400 296.85413 -1929.1654 -2976.8797 -2971.2747 11.121537 -2967.1394 15.948448 0
|
||||
5500 295.88343 1449.3005 -2977.4488 -2971.2747 11.121537 -2967.1394 15.948448 0
|
||||
5600 305.59328 -1504.0321 -2977.9573 -2972.77 9.1579616 -2967.4334 15.675606 0
|
||||
5700 293.40683 2579.0134 -2978.4364 -2972.77 9.1579616 -2967.4334 15.675606 0
|
||||
5800 297.93644 -2742.705 -2978.8276 -2974.0625 7.4101102 -2967.7182 15.421633 0
|
||||
5900 290.39408 1189.4042 -2979.2224 -2974.0625 7.4101102 -2967.7182 15.421633 0
|
||||
6000 293.73148 -232.54292 -2979.503 -2975.1594 5.8959922 -2969.5853 13.236776 0
|
||||
6100 292.04933 -168.30971 -2979.6898 -2975.1594 5.8959922 -2969.5853 13.236776 0
|
||||
6200 299.23747 839.17828 -2979.7883 -2976.0647 4.6378408 -2971.2747 11.121537 0
|
||||
6300 294.92201 -1597.9426 -2979.7975 -2976.0647 4.6378408 -2971.2747 11.121537 0
|
||||
6400 291.7185 3411.2916 -2979.6978 -2976.7848 3.643826 -2972.77 9.1579616 0
|
||||
6500 285.34227 -4280.7968 -2979.4874 -2976.7848 3.643826 -2972.77 9.1579616 0
|
||||
6600 295.53838 2138.7496 -2979.2799 -2977.3265 2.9178925 -2974.0625 7.4101102 0
|
||||
6700 288.54718 -1818.7662 -2978.9379 -2977.3265 2.9178925 -2974.0625 7.4101102 0
|
||||
6800 290.41342 2175.3559 -2978.543 -2977.7009 2.4532223 -2975.1594 5.8959922 0
|
||||
6900 296.34456 -4782.08 -2978.0362 -2977.7009 2.4532223 -2975.1594 5.8959922 0
|
||||
7000 303.74314 5905.219 -2977.577 -2977.9137 2.2279716 -2976.0647 4.6378408 0
|
||||
7100 303.90284 -3291.7627 -2977.1308 -2977.9137 2.2279716 -2976.0647 4.6378408 0
|
||||
7200 296.13966 2209.574 -2976.7001 -2977.9829 2.1708943 -2976.7848 3.643826 0
|
||||
7300 295.79694 -1609.1898 -2976.2816 -2977.9829 2.1708943 -2976.7848 3.643826 0
|
||||
7400 306.53289 988.50902 -2975.8992 -2977.931 2.1935882 -2977.3265 2.9178925 0
|
||||
7500 303.89992 -631.22838 -2975.5597 -2977.931 2.1935882 -2977.3265 2.9178925 0
|
||||
7600 303.83684 -348.48744 -2975.3074 -2977.7831 2.2226664 -2977.7009 2.4532223 0
|
||||
7700 309.67313 1350.9414 -2975.1279 -2977.7831 2.2226664 -2977.7009 2.4532223 0
|
||||
7800 309.74314 -1182.8905 -2975.0174 -2977.5683 2.2106484 -2977.9137 2.2279716 0
|
||||
7900 309.42429 999.08033 -2975.0089 -2977.5683 2.2106484 -2977.9137 2.2279716 0
|
||||
8000 315.51872 -1337.8894 -2975.0791 -2977.3233 2.1379295 -2977.9829 2.1708943 0
|
||||
8100 314.80533 2392.3424 -2975.25 -2977.3233 2.1379295 -2977.9829 2.1708943 0
|
||||
8200 303.80236 -3224.5976 -2975.4744 -2977.0851 2.0176342 -2977.931 2.1935882 0
|
||||
8300 295.0505 3296.6912 -2975.8196 -2977.0851 2.0176342 -2977.931 2.1935882 0
|
||||
8400 302.4154 -3314.5096 -2976.1586 -2976.8877 1.883051 -2977.7831 2.2226664 1
|
||||
8500 300.95491 2971.1291 -2976.5859 -2976.8877 1.883051 -2977.7831 2.2226664 1
|
||||
8600 301.68919 -2297.6673 -2976.9953 -2976.7596 1.785401 -2977.5683 2.2106484 1
|
||||
8700 291.21002 1477.5703 -2977.4323 -2976.7596 1.785401 -2977.5683 2.2106484 1
|
||||
8800 305.87126 -1085.459 -2977.8247 -2976.7169 1.7541517 -2977.3233 2.1379295 1
|
||||
8900 296.17567 777.95805 -2978.2081 -2976.7169 1.7541517 -2977.3233 2.1379295 1
|
||||
Fix halt condition for fix-id 3 met on step 9000 with value 1 (src/fix_halt.cpp:310)
|
||||
9000 295.71917 -425.00708 -2978.5264 -2976.7595 1.7755885 -2977.0851 2.0176342 1
|
||||
Loop time of 42.1758 on 1 procs for 9000 steps with 864 atoms
|
||||
|
||||
Performance: 36.874 ns/day, 0.651 hours/ns, 213.393 timesteps/s, 184.371 katom-step/s
|
||||
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 41.126 | 41.126 | 41.126 | 0.0 | 97.51
|
||||
Neigh | 0.0078787 | 0.0078787 | 0.0078787 | 0.0 | 0.02
|
||||
Comm | 0.26508 | 0.26508 | 0.26508 | 0.0 | 0.63
|
||||
Output | 0.0096224 | 0.0096224 | 0.0096224 | 0.0 | 0.02
|
||||
Modify | 0.65597 | 0.65597 | 0.65597 | 0.0 | 1.56
|
||||
Other | | 0.1108 | | | 0.26
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 3767 ave 3767 max 3767 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 96746 ave 96746 max 96746 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 96746
|
||||
Ave neighs/atom = 111.97454
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:42
|
||||
171
examples/PACKAGES/moments/log.02May2025.converge.g++.4
Normal file
171
examples/PACKAGES/moments/log.02May2025.converge.g++.4
Normal file
@ -0,0 +1,171 @@
|
||||
LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# create pure copper system
|
||||
units metal
|
||||
lattice fcc 3.75
|
||||
Lattice spacing in x,y,z = 3.75 3.75 3.75
|
||||
region box block 0 6 0 6 0 6
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 0) to (22.5 22.5 22.5)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
|
||||
timestep 0.002
|
||||
create_atoms 1 box
|
||||
Created 864 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
|
||||
pair_style eam/alloy
|
||||
pair_coeff * * AlCu.eam.alloy Cu Al
|
||||
|
||||
# Initialize to a high temperature, then cool in npt ensemble
|
||||
velocity all create 1000.0 6567345
|
||||
fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt)
|
||||
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt)
|
||||
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111
|
||||
|
||||
variable toteng equal "etotal"
|
||||
fix 2 all ave/moments 10 500 200 v_toteng mean stddev history 5
|
||||
|
||||
variable conv equal "(f_2[2] < 2) && (f_2[2][1] < f_2[2][5])"
|
||||
fix 3 all halt 1000 v_conv == 1
|
||||
|
||||
thermo_style custom step temp press etotal f_2[*][1] f_2[*][5] v_conv
|
||||
|
||||
thermo 100
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 8.6825
|
||||
ghost atom cutoff = 8.6825
|
||||
binsize = 4.34125, bins = 6 6 6
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair eam/alloy, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.42 | 3.42 | 3.42 Mbytes
|
||||
Step Temp Press TotEng f_2[1][1] f_2[2][1] f_2[1][5] f_2[2][5] v_conv
|
||||
0 1000 -107410.22 -2884.9159 0 0 0 0 0
|
||||
100 492.38014 -134.33622 -2928.6874 0 0 0 0 0
|
||||
200 484.82396 -214.26318 -2931.4603 -2928.6979 2.1805063 0 0 0
|
||||
300 476.69743 15.78678 -2934.0022 -2928.6979 2.1805063 0 0 0
|
||||
400 482.51415 141.67184 -2936.9347 -2931.4437 3.3715811 0 0 0
|
||||
500 455.45411 2.4424602 -2939.9649 -2931.4437 3.3715811 0 0 0
|
||||
600 455.20054 -6.8170934 -2943.0454 -2934.339 5.0598781 0 0 0
|
||||
700 429.81168 -75.812923 -2946.0438 -2934.339 5.0598781 0 0 0
|
||||
800 428.22097 604.18705 -2948.9285 -2937.2965 6.813037 0 0 0
|
||||
900 399.10914 -3622.6904 -2951.7252 -2937.2965 6.813037 0 0 0
|
||||
1000 394.62543 7905.9041 -2954.2925 -2940.2044 8.4668749 -2928.6979 2.1805063 0
|
||||
1100 404.27007 -2565.5508 -2956.9736 -2940.2044 8.4668749 -2928.6979 2.1805063 0
|
||||
1200 368.47178 741.43707 -2959.4264 -2943.0151 9.9914785 -2931.4437 3.3715811 0
|
||||
1300 360.91266 -267.08372 -2961.69 -2943.0151 9.9914785 -2931.4437 3.3715811 0
|
||||
1400 356.74405 158.09093 -2963.8501 -2945.696 11.36357 -2934.339 5.0598781 0
|
||||
1500 335.45696 -71.007783 -2965.8817 -2945.696 11.36357 -2934.339 5.0598781 0
|
||||
1600 331.01199 -454.90004 -2967.7708 -2948.2278 12.577884 -2937.2965 6.813037 0
|
||||
1700 329.223 2428.4284 -2969.5452 -2948.2278 12.577884 -2937.2965 6.813037 0
|
||||
1800 327.61481 -4757.648 -2971.1105 -2950.5985 13.632251 -2940.2044 8.4668749 0
|
||||
1900 318.18741 2226.7765 -2972.6906 -2950.5985 13.632251 -2940.2044 8.4668749 0
|
||||
2000 308.79313 -1089.8603 -2974.0899 -2952.8123 14.545164 -2943.0151 9.9914785 0
|
||||
2100 303.32047 757.53534 -2975.3597 -2952.8123 14.545164 -2943.0151 9.9914785 0
|
||||
2200 307.41102 -837.97246 -2976.4966 -2954.8654 15.317558 -2945.696 11.36357 0
|
||||
2300 303.01088 1618.29 -2977.5454 -2954.8654 15.317558 -2945.696 11.36357 0
|
||||
2400 297.59385 -3233.8282 -2978.4064 -2956.7565 15.953758 -2948.2278 12.577884 0
|
||||
2500 288.72232 5209.2099 -2979.1999 -2956.7565 15.953758 -2948.2278 12.577884 0
|
||||
2600 298.92201 -2193.618 -2979.8873 -2958.4845 16.457635 -2950.5985 13.632251 0
|
||||
2700 282.61818 765.88178 -2980.4563 -2958.4845 16.457635 -2950.5985 13.632251 0
|
||||
2800 273.63104 -389.49749 -2980.8636 -2960.0533 16.839029 -2952.8123 14.545164 0
|
||||
2900 274.12166 -9.2552992 -2981.1421 -2960.0533 16.839029 -2952.8123 14.545164 0
|
||||
3000 279.43592 212.25445 -2981.2716 -2961.4578 17.096628 -2954.8654 15.317558 0
|
||||
3100 291.10071 -1139.205 -2981.2475 -2961.4578 17.096628 -2954.8654 15.317558 0
|
||||
3200 281.53171 3124.6411 -2981.0818 -2962.6921 17.230604 -2956.7565 15.953758 0
|
||||
3300 277.0223 -2795.9494 -2980.7825 -2962.6921 17.230604 -2956.7565 15.953758 0
|
||||
3400 284.8443 1587.8876 -2980.3701 -2963.754 17.247489 -2958.4845 16.457635 0
|
||||
3500 281.19 -1143.0785 -2979.8374 -2963.754 17.247489 -2958.4845 16.457635 0
|
||||
3600 296.58287 1156.4706 -2979.2182 -2964.645 17.159411 -2960.0533 16.839029 0
|
||||
3700 297.24517 -1888.4993 -2978.5352 -2964.645 17.159411 -2960.0533 16.839029 0
|
||||
3800 290.81586 3843.3483 -2977.8509 -2965.3746 16.985916 -2961.4578 17.096628 0
|
||||
3900 300.39456 -5584.8386 -2977.0837 -2965.3746 16.985916 -2961.4578 17.096628 0
|
||||
4000 306.15811 3310.0105 -2976.5086 -2965.9619 16.752214 -2962.6921 17.230604 0
|
||||
4100 295.907 -1475.0458 -2975.9096 -2965.9619 16.752214 -2962.6921 17.230604 0
|
||||
4200 322.70162 933.76586 -2975.3867 -2966.4348 16.484219 -2963.754 17.247489 0
|
||||
4300 306.69631 -512.7048 -2974.9324 -2966.4348 16.484219 -2963.754 17.247489 0
|
||||
4400 309.23776 226.77219 -2974.5791 -2966.8208 16.201471 -2964.645 17.159411 0
|
||||
4500 313.15783 508.29785 -2974.3263 -2966.8208 16.201471 -2964.645 17.159411 0
|
||||
4600 316.26151 -2043.7571 -2974.1697 -2967.1463 15.918137 -2965.3746 16.985916 0
|
||||
4700 312.27329 1831.682 -2974.1732 -2967.1463 15.918137 -2965.3746 16.985916 0
|
||||
4800 307.61066 -1476.0019 -2974.2885 -2967.4397 15.645834 -2965.9619 16.752214 0
|
||||
4900 305.73489 1303.4848 -2974.5506 -2967.4397 15.645834 -2965.9619 16.752214 0
|
||||
5000 309.3774 -1574.6812 -2974.8687 -2967.7249 15.392787 -2966.4348 16.484219 0
|
||||
5100 304.8602 2679.7476 -2975.3082 -2967.7249 15.392787 -2966.4348 16.484219 0
|
||||
5200 297.54226 -5008.0905 -2975.7443 -2969.5904 13.211657 -2966.8208 16.201471 0
|
||||
5300 306.18872 4840.4175 -2976.324 -2969.5904 13.211657 -2966.8208 16.201471 0
|
||||
5400 299.57661 -2513.1706 -2976.8842 -2971.2774 11.099846 -2967.1463 15.918137 0
|
||||
5500 302.30844 1301.3525 -2977.4539 -2971.2774 11.099846 -2967.1463 15.918137 0
|
||||
5600 302.11038 -760.79712 -2977.9764 -2972.7712 9.1381778 -2967.4397 15.645834 0
|
||||
5700 294.49825 718.67318 -2978.4584 -2972.7712 9.1381778 -2967.4397 15.645834 0
|
||||
5800 305.97636 -478.64224 -2978.8638 -2974.0628 7.3929182 -2967.7249 15.392787 0
|
||||
5900 291.93868 -419.74179 -2979.2292 -2974.0628 7.3929182 -2967.7249 15.392787 0
|
||||
6000 289.50667 859.85085 -2979.5018 -2975.1575 5.8837236 -2969.5904 13.211657 0
|
||||
6100 305.70118 -933.35917 -2979.6877 -2975.1575 5.8837236 -2969.5904 13.211657 0
|
||||
6200 284.37805 1526.0707 -2979.806 -2976.062 4.6281363 -2971.2774 11.099846 0
|
||||
6300 291.08863 -2156.6708 -2979.8064 -2976.062 4.6281363 -2971.2774 11.099846 0
|
||||
6400 295.99073 2819.8245 -2979.7378 -2976.7827 3.6358684 -2972.7712 9.1381778 0
|
||||
6500 298.06769 -3396.3504 -2979.5428 -2976.7827 3.6358684 -2972.7712 9.1381778 0
|
||||
6600 301.78514 5496.6525 -2979.2768 -2977.3261 2.9112079 -2974.0628 7.3929182 0
|
||||
6700 290.80665 -5229.4989 -2978.9177 -2977.3261 2.9112079 -2974.0628 7.3929182 0
|
||||
6800 296.75761 2401.7807 -2978.5996 -2977.7014 2.4473856 -2975.1575 5.8837236 0
|
||||
6900 295.77553 -1521.6269 -2978.1619 -2977.7014 2.4473856 -2975.1575 5.8837236 0
|
||||
7000 303.59015 1530.7255 -2977.7097 -2977.9176 2.2219164 -2976.062 4.6281363 0
|
||||
7100 297.51038 -3016.4426 -2977.2025 -2977.9176 2.2219164 -2976.062 4.6281363 0
|
||||
7200 293.53789 2705.9808 -2976.7651 -2977.9894 2.1638143 -2976.7827 3.6358684 0
|
||||
7300 301.78809 -1042.1076 -2976.3388 -2977.9894 2.1638143 -2976.7827 3.6358684 0
|
||||
7400 307.50053 214.56923 -2975.9581 -2977.9394 2.1852009 -2977.3261 2.9112079 0
|
||||
7500 301.98985 281.86495 -2975.6146 -2977.9394 2.1852009 -2977.3261 2.9112079 0
|
||||
7600 318.37347 -1145.7795 -2975.3473 -2977.7949 2.2136707 -2977.7014 2.4473856 0
|
||||
7700 314.94512 4536.9887 -2975.1351 -2977.7949 2.2136707 -2977.7014 2.4473856 0
|
||||
7800 312.91485 -2980.6408 -2975.0156 -2977.5818 2.2038198 -2977.9176 2.2219164 0
|
||||
7900 310.06854 2244.3877 -2975.0094 -2977.5818 2.2038198 -2977.9176 2.2219164 0
|
||||
8000 308.55007 -2427.1464 -2975.0491 -2977.3378 2.1348358 -2977.9894 2.1638143 0
|
||||
8100 323.02796 3187.4728 -2975.2081 -2977.3378 2.1348358 -2977.9894 2.1638143 0
|
||||
8200 327.05029 -6447.7875 -2975.3162 -2977.0986 2.0196599 -2977.9394 2.1852009 0
|
||||
8300 311.194 4273.1174 -2975.7217 -2977.0986 2.0196599 -2977.9394 2.1852009 0
|
||||
8400 290.61931 -2301.019 -2976.0963 -2976.8989 1.8918948 -2977.7949 2.2136707 1
|
||||
8500 314.00559 1966.1297 -2976.5206 -2976.8989 1.8918948 -2977.7949 2.2136707 1
|
||||
8600 288.26541 -1608.4524 -2976.9304 -2976.7685 1.7971228 -2977.5818 2.2038198 1
|
||||
8700 298.92083 1353.9988 -2977.355 -2976.7685 1.7971228 -2977.5818 2.2038198 1
|
||||
8800 299.97274 -638.68301 -2977.766 -2976.722 1.7650747 -2977.3378 2.1348358 1
|
||||
8900 300.66443 -279.62514 -2978.1476 -2976.722 1.7650747 -2977.3378 2.1348358 1
|
||||
Fix halt condition for fix-id 3 met on step 9000 with value 1 (src/fix_halt.cpp:310)
|
||||
9000 290.44715 489.06352 -2978.4892 -2976.7631 1.7846181 -2977.0986 2.0196599 1
|
||||
Loop time of 14.7347 on 4 procs for 9000 steps with 864 atoms
|
||||
|
||||
Performance: 105.547 ns/day, 0.227 hours/ns, 610.804 timesteps/s, 527.735 katom-step/s
|
||||
92.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 10.565 | 11.474 | 12.015 | 16.1 | 77.87
|
||||
Neigh | 0.0020313 | 0.0020966 | 0.002163 | 0.1 | 0.01
|
||||
Comm | 2.008 | 2.5374 | 3.4278 | 33.5 | 17.22
|
||||
Output | 0.0030284 | 0.0036299 | 0.0051776 | 1.5 | 0.02
|
||||
Modify | 0.42442 | 0.43307 | 0.44329 | 1.0 | 2.94
|
||||
Other | | 0.2849 | | | 1.93
|
||||
|
||||
Nlocal: 216 ave 224 max 204 min
|
||||
Histogram: 1 0 0 0 0 0 0 2 0 1
|
||||
Nghost: 2147 ave 2159 max 2139 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
Neighs: 24185.8 ave 26045 max 21309 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
|
||||
Total # of neighbors = 96743
|
||||
Ave neighs/atom = 111.97106
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:14
|
||||
177
examples/PACKAGES/moments/log.02May2025.simple.g++.1
Normal file
177
examples/PACKAGES/moments/log.02May2025.simple.g++.1
Normal file
@ -0,0 +1,177 @@
|
||||
LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# create pure copper system
|
||||
units metal
|
||||
lattice fcc 3.75
|
||||
Lattice spacing in x,y,z = 3.75 3.75 3.75
|
||||
region box block 0 6 0 6 0 6
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 0) to (22.5 22.5 22.5)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
|
||||
timestep 0.002
|
||||
create_atoms 1 box
|
||||
Created 864 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
|
||||
pair_style eam/alloy
|
||||
pair_coeff * * AlCu.eam.alloy Cu Al
|
||||
|
||||
# Initialize to a high temperature, then cool in npt ensemble
|
||||
velocity all create 1000.0 6567345
|
||||
fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt)
|
||||
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt)
|
||||
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111
|
||||
|
||||
variable toteng equal "etotal"
|
||||
fix 2 all ave/moments 5 200 100 v_toteng mean stddev variance skew kurtosis
|
||||
|
||||
thermo_style custom step temp press etotal f_2[*]
|
||||
|
||||
thermo 100
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 8.6825
|
||||
ghost atom cutoff = 8.6825
|
||||
binsize = 4.34125, bins = 6 6 6
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair eam/alloy, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.484 | 3.484 | 3.484 Mbytes
|
||||
Step Temp Press TotEng f_2[1] f_2[2] f_2[3] f_2[4] f_2[5]
|
||||
0 1000 -107410.22 -2884.9159 0 0 0 0 0
|
||||
100 512.04214 -124.66263 -2928.6 -2927.1688 1.6797138 2.8214386 2.5218138 6.164012
|
||||
200 479.34328 -136.26635 -2931.3905 -2928.6374 1.9791406 3.9169976 1.3377745 3.2426285
|
||||
300 480.05298 128.92946 -2933.9233 -2929.9825 2.5401119 6.4521682 0.66415393 0.77130236
|
||||
400 471.83641 -29.253334 -2936.8631 -2931.346 3.2640831 10.654239 0.29075579 -0.26904542
|
||||
500 456.96309 -274.69336 -2939.9081 -2932.7721 4.1077082 16.873267 0.094954709 -0.72240572
|
||||
600 450.32413 14.606227 -2942.973 -2934.2328 4.9928765 24.928816 0.0090731063 -0.93757177
|
||||
700 431.71192 -45.641261 -2946.006 -2935.7111 5.8871117 34.658084 -0.024573652 -1.0540107
|
||||
800 436.4217 589.91981 -2948.8885 -2937.1871 6.762411 45.730202 -0.028553126 -1.1275153
|
||||
900 407.84688 -3728.1499 -2951.6643 -2938.652 7.6129868 57.957569 -0.020186137 -1.172618
|
||||
1000 401.69178 6695.3653 -2954.2959 -2940.0921 8.423174 70.949861 -0.0018224075 -1.2051609
|
||||
1100 370.87469 -2294.843 -2956.9413 -2942.9469 8.384346 70.297257 0.016964628 -1.2643199
|
||||
1200 375.15562 704.6568 -2959.3841 -2945.7589 8.3201293 69.224551 0.070500644 -1.2400262
|
||||
1300 371.09077 -493.04016 -2961.6803 -2948.5516 8.1425118 66.300499 0.11183042 -1.2099873
|
||||
1400 365.88512 490.98174 -2963.8365 -2951.2897 7.8673969 61.895934 0.13639588 -1.198071
|
||||
1500 358.42655 -218.94911 -2965.8652 -2953.9337 7.5491659 56.989906 0.15564307 -1.1896984
|
||||
1600 329.08402 56.411923 -2967.7662 -2956.467 7.2016413 51.863637 0.17198437 -1.186472
|
||||
1700 317.74207 1192.918 -2969.557 -2958.8765 6.8379658 46.757776 0.19041811 -1.1812241
|
||||
1800 331.98966 -2205.7213 -2971.1465 -2961.1601 6.4614065 41.749774 0.20925197 -1.1714131
|
||||
1900 330.96814 1401.3066 -2972.6923 -2963.3191 6.0867317 37.048302 0.22552163 -1.1523125
|
||||
2000 315.41816 -909.41909 -2974.0785 -2965.3567 5.7020261 32.513101 0.2328316 -1.1454375
|
||||
2100 320.4269 1226.2006 -2975.3676 -2967.2609 5.3260556 28.366869 0.24130517 -1.1432352
|
||||
2200 302.88235 -1238.8052 -2976.5099 -2969.0355 4.9584282 24.58601 0.25200271 -1.141699
|
||||
2300 300.4349 2667.202 -2977.5329 -2970.6815 4.5986371 21.147463 0.26764984 -1.1380521
|
||||
2400 292.94691 -5532.1854 -2978.3724 -2972.201 4.2403749 17.980779 0.28797864 -1.1357902
|
||||
2500 286.12064 4647.3841 -2979.2217 -2973.5946 3.8875889 15.113348 0.31556585 -1.1249025
|
||||
2600 290.74305 -1950.526 -2979.9142 -2974.8686 3.5422986 12.547879 0.34719546 -1.0987558
|
||||
2700 281.51347 937.60472 -2980.4808 -2976.0235 3.1955646 10.211633 0.38268676 -1.0664838
|
||||
2800 279.71836 -801.62498 -2980.8899 -2977.0588 2.844105 8.0889331 0.41930147 -1.0460672
|
||||
2900 277.41241 609.21495 -2981.1721 -2977.9673 2.4956133 6.2280855 0.47337432 -1.0140054
|
||||
3000 281.31161 -760.27203 -2981.3003 -2978.7489 2.1466012 4.6078967 0.55325134 -0.95161956
|
||||
3100 284.72904 315.53038 -2981.297 -2979.4023 1.7929581 3.2146986 0.66481771 -0.84726207
|
||||
3200 278.39445 516.25074 -2981.1224 -2979.9226 1.4369984 2.0649644 0.82583409 -0.63830994
|
||||
3300 294.46998 -655.06212 -2980.8266 -2980.3134 1.0905211 1.1892364 1.0357766 -0.22841943
|
||||
3400 290.04647 788.30424 -2980.3963 -2980.5732 0.77030961 0.59337689 1.1867647 0.34447355
|
||||
3500 283.218 -844.33188 -2979.8504 -2980.6995 0.54590076 0.29800764 0.78163948 -0.42619888
|
||||
3600 288.76031 1339.2734 -2979.2382 -2980.6921 0.56032295 0.31396181 0.83603869 -0.30853278
|
||||
3700 289.44519 -3015.7161 -2978.5394 -2980.5581 0.77708069 0.60385439 1.0796997 -0.022962365
|
||||
3800 309.04206 5579.3265 -2977.8282 -2980.3052 1.0531468 1.1091181 0.890018 -0.56034495
|
||||
3900 309.34588 -4255.5213 -2977.1281 -2979.9487 1.3153981 1.7302721 0.65242676 -0.95498589
|
||||
4000 305.79444 2358.1383 -2976.5251 -2979.5068 1.5325477 2.3487025 0.44420123 -1.1839975
|
||||
4100 309.12957 -1401.6484 -2975.9173 -2978.9985 1.6923829 2.86416 0.26850538 -1.3006942
|
||||
4200 309.41928 1180.4111 -2975.3857 -2978.4446 1.7941259 3.2188877 0.11443933 -1.3365167
|
||||
4300 299.88949 -1549.6591 -2974.927 -2977.8616 1.8268192 3.3372683 -0.018659059 -1.3293426
|
||||
4400 319.09918 1937.7006 -2974.5598 -2977.273 1.7942266 3.219249 -0.13743367 -1.2958767
|
||||
4500 326.48719 -1489.2073 -2974.311 -2976.7017 1.7042328 2.9044096 -0.25309558 -1.2385503
|
||||
4600 310.93392 37.586899 -2974.1959 -2976.1697 1.5590672 2.4306905 -0.3757949 -1.1641151
|
||||
4700 314.28994 317.12347 -2974.1763 -2975.6978 1.3661244 1.8662958 -0.51792367 -1.0609001
|
||||
4800 309.88756 -698.72705 -2974.2892 -2975.3021 1.1422822 1.3048085 -0.69587053 -0.87319738
|
||||
4900 309.53444 962.42921 -2974.5261 -2974.9944 0.89961859 0.80931361 -0.91892105 -0.49661907
|
||||
5000 316.06666 -1869.3275 -2974.8492 -2974.7804 0.65817496 0.43319428 -1.0974595 0.048447651
|
||||
5100 304.82485 4042.6797 -2975.2715 -2974.6661 0.47073268 0.22158926 -0.82059377 -0.31531887
|
||||
5200 307.75342 -5058.4814 -2975.7195 -2974.6547 0.44733518 0.20010876 -0.68956594 -0.65171579
|
||||
5300 298.83511 3096.4566 -2976.3329 -2974.7467 0.60599527 0.36723026 -1.0652601 0.032591262
|
||||
5400 296.85413 -1929.1654 -2976.8797 -2974.9367 0.82832935 0.68612952 -0.91576774 -0.50322222
|
||||
5500 295.88343 1449.3005 -2977.4488 -2975.215 1.044317 1.090598 -0.67574925 -0.92510515
|
||||
5600 305.59328 -1504.0321 -2977.9573 -2975.5653 1.2243609 1.4990595 -0.46160433 -1.1708115
|
||||
5700 293.40683 2579.0134 -2978.4364 -2975.97 1.3577316 1.843435 -0.27746111 -1.2993802
|
||||
5800 297.93644 -2742.705 -2978.8276 -2976.411 1.4332742 2.054275 -0.11245859 -1.3584974
|
||||
5900 290.39408 1189.4042 -2979.2224 -2976.8733 1.4576633 2.1247823 0.030209056 -1.3466833
|
||||
6000 293.73148 -232.54292 -2979.503 -2977.3408 1.4300816 2.0451335 0.15663025 -1.2965878
|
||||
6100 292.04933 -168.30971 -2979.6898 -2977.7936 1.3523929 1.8289665 0.28027258 -1.2214523
|
||||
6200 299.23747 839.17828 -2979.7883 -2978.2154 1.2284868 1.5091798 0.40149929 -1.1382373
|
||||
6300 294.92201 -1597.9426 -2979.7975 -2978.589 1.072002 1.1491883 0.53769821 -1.0262094
|
||||
6400 291.7185 3411.2916 -2979.6978 -2978.9013 0.89165749 0.79505308 0.70748196 -0.83601078
|
||||
6500 285.34227 -4280.7968 -2979.4874 -2979.1407 0.69727552 0.48619315 0.91500724 -0.4890805
|
||||
6600 295.53838 2138.7496 -2979.2799 -2979.3084 0.50938648 0.25947459 1.0827149 -0.0043801382
|
||||
6700 288.54718 -1818.7662 -2978.9379 -2979.3979 0.3658125 0.13381879 0.85573626 -0.20104653
|
||||
6800 290.41342 2175.3559 -2978.543 -2979.4085 0.34439248 0.11860618 0.70989241 -0.55138716
|
||||
6900 296.34456 -4782.08 -2978.0362 -2979.3362 0.47081063 0.22166265 1.1051059 0.16381282
|
||||
7000 303.74314 5905.219 -2977.577 -2979.182 0.65635739 0.43080502 0.97456755 -0.34269231
|
||||
7100 303.90284 -3291.7627 -2977.1308 -2978.9595 0.83412944 0.69577192 0.71973637 -0.85687335
|
||||
7200 296.13966 2209.574 -2976.7001 -2978.6767 0.98885368 0.97783159 0.50554418 -1.124705
|
||||
7300 295.79694 -1609.1898 -2976.2816 -2978.3446 1.1093729 1.2307082 0.32952142 -1.2657581
|
||||
7400 306.53289 988.50902 -2975.8992 -2977.977 1.1910167 1.4185209 0.17936365 -1.331845
|
||||
7500 303.89992 -631.22838 -2975.5597 -2977.5901 1.2352698 1.5258915 0.033110856 -1.3362459
|
||||
7600 303.83684 -348.48744 -2975.3074 -2977.1915 1.2312686 1.5160224 -0.094817417 -1.3063491
|
||||
7700 309.67313 1350.9414 -2975.1279 -2976.7984 1.1829266 1.3993154 -0.21343083 -1.2573517
|
||||
7800 309.74314 -1182.8905 -2975.0174 -2976.4294 1.0913021 1.1909402 -0.3401118 -1.198459
|
||||
7900 309.42429 999.08033 -2975.0089 -2976.0995 0.96393318 0.92916717 -0.48456322 -1.1149956
|
||||
8000 315.51872 -1337.8894 -2975.0791 -2975.822 0.81535467 0.66480324 -0.67906685 -0.90499956
|
||||
8100 314.80533 2392.3424 -2975.25 -2975.6019 0.64582022 0.41708376 -0.90521871 -0.5328796
|
||||
8200 303.80236 -3224.5976 -2975.4744 -2975.4481 0.47449379 0.22514436 -1.0884377 -0.00018150871
|
||||
8300 295.0505 3296.6912 -2975.8196 -2975.3667 0.34164698 0.11672266 -0.83269043 -0.31809119
|
||||
8400 302.4154 -3314.5096 -2976.1586 -2975.3606 0.32904826 0.10827276 -0.73500255 -0.57861735
|
||||
8500 300.95491 2971.1291 -2976.5859 -2975.4288 0.44584452 0.19877734 -1.0760301 0.014924509
|
||||
8600 301.68919 -2297.6673 -2976.9953 -2975.5682 0.60852433 0.37030186 -0.91802963 -0.5143582
|
||||
8700 291.21002 1477.5703 -2977.4323 -2975.7733 0.76843347 0.59048999 -0.68059043 -0.92051715
|
||||
8800 305.87126 -1085.459 -2977.8247 -2976.0327 0.90672273 0.82214612 -0.47413162 -1.1492716
|
||||
8900 296.17567 777.95805 -2978.2081 -2976.3349 1.0129061 1.0259789 -0.29734681 -1.271416
|
||||
9000 295.71917 -425.00708 -2978.5264 -2976.6672 1.0786137 1.1634075 -0.14055755 -1.3302079
|
||||
9100 296.85578 -533.46289 -2978.8197 -2977.0152 1.1000855 1.2101882 0.0045950751 -1.3434868
|
||||
9200 293.949 605.27065 -2979.0349 -2977.3702 1.0854405 1.1781811 0.123965 -1.3093197
|
||||
9300 289.11704 -896.44753 -2979.1981 -2977.7166 1.0353526 1.071955 0.23898813 -1.2558296
|
||||
9400 285.34521 1181.7542 -2979.2879 -2978.0404 0.95298596 0.90818224 0.36461645 -1.1736585
|
||||
9500 296.17714 -2503.9848 -2979.2668 -2978.3301 0.8407037 0.70678272 0.50841734 -1.0540275
|
||||
9600 296.43744 4912.6395 -2979.1829 -2978.5736 0.70352404 0.49494608 0.68312042 -0.86335848
|
||||
9700 288.63317 -3935.8902 -2979.0381 -2978.7635 0.55322477 0.30605764 0.88509388 -0.54108379
|
||||
9800 296.27133 1365.4106 -2978.8723 -2978.8969 0.40665162 0.16536554 1.0460992 -0.092552905
|
||||
9900 299.37628 -1267.2668 -2978.5934 -2978.9673 0.29467695 0.086834506 0.80391757 -0.38307943
|
||||
10000 296.60645 1950.1018 -2978.2725 -2978.9739 0.28169006 0.079349287 0.70171659 -0.62026504
|
||||
Loop time of 47.4814 on 1 procs for 10000 steps with 864 atoms
|
||||
|
||||
Performance: 36.393 ns/day, 0.659 hours/ns, 210.609 timesteps/s, 181.966 katom-step/s
|
||||
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 46.299 | 46.299 | 46.299 | 0.0 | 97.51
|
||||
Neigh | 0.010908 | 0.010908 | 0.010908 | 0.0 | 0.02
|
||||
Comm | 0.29643 | 0.29643 | 0.29643 | 0.0 | 0.62
|
||||
Output | 0.0090682 | 0.0090682 | 0.0090682 | 0.0 | 0.02
|
||||
Modify | 0.7406 | 0.7406 | 0.7406 | 0.0 | 1.56
|
||||
Other | | 0.1254 | | | 0.26
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 3767 ave 3767 max 3767 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 96746 ave 96746 max 96746 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 96746
|
||||
Ave neighs/atom = 111.97454
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:47
|
||||
177
examples/PACKAGES/moments/log.02May2025.simple.g++.4
Normal file
177
examples/PACKAGES/moments/log.02May2025.simple.g++.4
Normal file
@ -0,0 +1,177 @@
|
||||
LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# create pure copper system
|
||||
units metal
|
||||
lattice fcc 3.75
|
||||
Lattice spacing in x,y,z = 3.75 3.75 3.75
|
||||
region box block 0 6 0 6 0 6
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 0) to (22.5 22.5 22.5)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
|
||||
timestep 0.002
|
||||
create_atoms 1 box
|
||||
Created 864 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5)
|
||||
create_atoms CPU = 0.010 seconds
|
||||
|
||||
pair_style eam/alloy
|
||||
pair_coeff * * AlCu.eam.alloy Cu Al
|
||||
|
||||
# Initialize to a high temperature, then cool in npt ensemble
|
||||
velocity all create 1000.0 6567345
|
||||
fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt)
|
||||
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt)
|
||||
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111
|
||||
|
||||
variable toteng equal "etotal"
|
||||
fix 2 all ave/moments 5 200 100 v_toteng mean stddev variance skew kurtosis
|
||||
|
||||
thermo_style custom step temp press etotal f_2[*]
|
||||
|
||||
thermo 100
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 8.6825
|
||||
ghost atom cutoff = 8.6825
|
||||
binsize = 4.34125, bins = 6 6 6
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair eam/alloy, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.42 | 3.42 | 3.42 Mbytes
|
||||
Step Temp Press TotEng f_2[1] f_2[2] f_2[3] f_2[4] f_2[5]
|
||||
0 1000 -107410.22 -2884.9159 0 0 0 0 0
|
||||
100 492.38014 -134.33622 -2928.6874 -2927.2291 1.7092959 2.9216925 2.5081594 6.099781
|
||||
200 484.82396 -214.26318 -2931.4603 -2928.71 2.0003214 4.0012857 1.3645049 3.3103886
|
||||
300 476.69743 15.78678 -2934.0022 -2930.0515 2.5470901 6.4876682 0.6954232 0.86102766
|
||||
400 482.51415 141.67184 -2936.9347 -2931.4152 3.2681043 10.680505 0.30641098 -0.22337036
|
||||
500 455.45411 2.4424602 -2939.9649 -2932.8397 4.1076295 16.87262 0.10483325 -0.6997127
|
||||
600 455.20054 -6.8170934 -2943.0454 -2934.2947 4.9842257 24.842506 0.018003661 -0.92490336
|
||||
700 429.81168 -75.812923 -2946.0438 -2935.7704 5.8766819 34.53539 -0.019539731 -1.0444564
|
||||
800 428.22097 604.18705 -2948.9285 -2937.2449 6.7522047 45.592268 -0.026384526 -1.1194924
|
||||
900 399.10914 -3622.6904 -2951.7252 -2938.7094 7.6043904 57.826753 -0.019997758 -1.1658244
|
||||
1000 394.62543 7905.9041 -2954.2925 -2940.15 8.4168551 70.84345 -0.0026187371 -1.2004009
|
||||
1100 404.27007 -2565.5508 -2956.9736 -2943.0009 8.3722389 70.094384 0.015852037 -1.2665587
|
||||
1200 368.47178 741.43707 -2959.4264 -2945.8091 8.3127243 69.101386 0.069744698 -1.2412651
|
||||
1300 360.91266 -267.08372 -2961.69 -2948.5981 8.1334656 66.153263 0.1116445 -1.2129213
|
||||
1400 356.74405 158.09093 -2963.8501 -2951.3302 7.8574973 61.740264 0.13825232 -1.1999727
|
||||
1500 335.45696 -71.007783 -2965.8817 -2953.9689 7.5384846 56.82875 0.15915227 -1.1877331
|
||||
1600 331.01199 -454.90004 -2967.7708 -2956.5 7.1862592 51.642321 0.17403957 -1.1840985
|
||||
1700 329.223 2428.4284 -2969.5452 -2958.9073 6.8228029 46.55064 0.19027454 -1.1778276
|
||||
1800 327.61481 -4757.648 -2971.1105 -2961.1863 6.4445074 41.531675 0.20819854 -1.1712539
|
||||
1900 318.18741 2226.7765 -2972.6906 -2963.3396 6.0703365 36.848986 0.22378928 -1.1556732
|
||||
2000 308.79313 -1089.8603 -2974.0899 -2965.3712 5.6913723 32.391718 0.23279863 -1.1445916
|
||||
2100 303.32047 757.53534 -2975.3597 -2967.2741 5.3153102 28.252523 0.23857925 -1.1465858
|
||||
2200 307.41102 -837.97246 -2976.4966 -2969.0433 4.9515105 24.517456 0.25216298 -1.1426077
|
||||
2300 303.01088 1618.29 -2977.5454 -2970.6862 4.593227 21.097734 0.26914071 -1.1356519
|
||||
2400 297.59385 -3233.8282 -2978.4064 -2972.2049 4.235209 17.936995 0.28804295 -1.1332908
|
||||
2500 288.72232 5209.2099 -2979.1999 -2973.5963 3.8804647 15.058006 0.31533205 -1.1258312
|
||||
2600 298.92201 -2193.618 -2979.8873 -2974.8649 3.5301507 12.461964 0.34927897 -1.1048024
|
||||
2700 282.61818 765.88178 -2980.4563 -2976.0148 3.1852407 10.145758 0.3879755 -1.0655899
|
||||
2800 273.63104 -389.49749 -2980.8636 -2977.0468 2.8322558 8.021673 0.4259426 -1.0370247
|
||||
2900 274.12166 -9.2552992 -2981.1421 -2977.9525 2.4816703 6.1586877 0.47721359 -1.0061337
|
||||
3000 279.43592 212.25445 -2981.2716 -2978.7309 2.1328425 4.5490171 0.5532015 -0.94983292
|
||||
3100 291.10071 -1139.205 -2981.2475 -2979.3812 1.7828537 3.1785674 0.66452451 -0.83906914
|
||||
3200 281.53171 3124.6411 -2981.0818 -2979.9003 1.4287164 2.0412304 0.81952022 -0.6386061
|
||||
3300 277.0223 -2795.9494 -2980.7825 -2980.287 1.0830229 1.1729385 1.0186688 -0.26502454
|
||||
3400 284.8443 1587.8876 -2980.3701 -2980.5435 0.76893619 0.59126286 1.1646672 0.27529682
|
||||
3500 281.19 -1143.0785 -2979.8374 -2980.6693 0.54860209 0.30096426 0.79069857 -0.36626891
|
||||
3600 296.58287 1156.4706 -2979.2182 -2980.6646 0.55745952 0.31076112 0.81914175 -0.31895116
|
||||
3700 297.24517 -1888.4993 -2978.5352 -2980.5318 0.77195451 0.59591377 1.0713124 -0.027796216
|
||||
3800 290.81586 3843.3483 -2977.8509 -2980.2819 1.0444771 1.0909324 0.88270245 -0.57339499
|
||||
3900 300.39456 -5584.8386 -2977.0837 -2979.9273 1.3073719 1.7092212 0.65444496 -0.94023014
|
||||
4000 306.15811 3310.0105 -2976.5086 -2979.4859 1.5269967 2.3317191 0.45120199 -1.1665402
|
||||
4100 295.907 -1475.0458 -2975.9096 -2978.9779 1.6878413 2.8488082 0.27738537 -1.2909517
|
||||
4200 322.70162 933.76586 -2975.3867 -2978.425 1.7872637 3.1943116 0.12322364 -1.3421568
|
||||
4300 306.69631 -512.7048 -2974.9324 -2977.8465 1.8221493 3.3202281 -0.016769435 -1.3380921
|
||||
4400 309.23776 226.77219 -2974.5791 -2977.2621 1.788532 3.1988469 -0.14279249 -1.3044784
|
||||
4500 313.15783 508.29785 -2974.3263 -2976.6947 1.6959722 2.8763217 -0.26351575 -1.2425552
|
||||
4600 316.26151 -2043.7571 -2974.1697 -2976.1635 1.5525328 2.4103582 -0.38443906 -1.156175
|
||||
4700 312.27329 1831.682 -2974.1732 -2975.6917 1.3614048 1.8534231 -0.52504872 -1.0383081
|
||||
4800 307.61066 -1476.0019 -2974.2885 -2975.296 1.1354139 1.2891647 -0.69734331 -0.84719677
|
||||
4900 305.73489 1303.4848 -2974.5506 -2974.9905 0.8913743 0.79454814 -0.90609876 -0.50216921
|
||||
5000 309.3774 -1574.6812 -2974.8687 -2974.7812 0.65272109 0.42604482 -1.0613188 0.00291608
|
||||
5100 304.8602 2679.7476 -2975.3082 -2974.6718 0.4727141 0.22345862 -0.75321909 -0.42028824
|
||||
5200 297.54226 -5008.0905 -2975.7443 -2974.6646 0.45797515 0.20974124 -0.66557441 -0.64583954
|
||||
5300 306.18872 4840.4175 -2976.324 -2974.7575 0.61348896 0.3763687 -1.0084709 -0.10258503
|
||||
5400 299.57661 -2513.1706 -2976.8842 -2974.9472 0.83376011 0.69515592 -0.88189118 -0.55222188
|
||||
5500 302.30844 1301.3525 -2977.4539 -2975.2244 1.0486412 1.0996484 -0.65075151 -0.94687541
|
||||
5600 302.11038 -760.79712 -2977.9764 -2975.5765 1.2259535 1.502962 -0.44510538 -1.1709493
|
||||
5700 294.49825 718.67318 -2978.4584 -2975.9844 1.357155 1.8418697 -0.27309672 -1.2848748
|
||||
5800 305.97636 -478.64224 -2978.8638 -2976.429 1.4331646 2.0539608 -0.1197893 -1.3417863
|
||||
5900 291.93868 -419.74179 -2979.2292 -2976.8905 1.4535887 2.1129201 0.024018983 -1.349863
|
||||
6000 289.50667 859.85085 -2979.5018 -2977.3557 1.4249736 2.0305497 0.15271261 -1.3095465
|
||||
6100 305.70118 -933.35917 -2979.6877 -2977.8064 1.3480601 1.8172659 0.27785119 -1.2402584
|
||||
6200 284.37805 1526.0707 -2979.806 -2978.2265 1.2296781 1.5121082 0.40681415 -1.1355005
|
||||
6300 291.08863 -2156.6708 -2979.8064 -2978.6017 1.0733214 1.1520189 0.54137333 -1.0156432
|
||||
6400 295.99073 2819.8245 -2979.7378 -2978.9165 0.8941904 0.79957647 0.7073501 -0.82385123
|
||||
6500 298.06769 -3396.3504 -2979.5428 -2979.1626 0.70228297 0.49320137 0.91043588 -0.48653641
|
||||
6600 301.78514 5496.6525 -2979.2768 -2979.3329 0.51276653 0.26292952 1.0681056 -0.036293782
|
||||
6700 290.80665 -5229.4989 -2978.9177 -2979.4217 0.36990055 0.13682642 0.81466085 -0.37332419
|
||||
6800 296.75761 2401.7807 -2978.5996 -2979.4338 0.34589164 0.11964103 0.65253856 -0.7737558
|
||||
6900 295.77553 -1521.6269 -2978.1619 -2979.3685 0.46007271 0.21166689 1.0427138 -0.013014477
|
||||
7000 303.59015 1530.7255 -2977.7097 -2979.225 0.63320287 0.40094588 0.93012255 -0.45527217
|
||||
7100 297.51038 -3016.4426 -2977.2025 -2979.0103 0.81101521 0.65774567 0.7114444 -0.84465178
|
||||
7200 293.53789 2705.9808 -2976.7651 -2978.7294 0.97512025 0.95085951 0.52979295 -1.0479526
|
||||
7300 301.78809 -1042.1076 -2976.3388 -2978.3998 1.1024575 1.2154126 0.35564664 -1.2137023
|
||||
7400 307.50053 214.56923 -2975.9581 -2978.0341 1.188001 1.4113463 0.20025025 -1.3077784
|
||||
7500 301.98985 281.86495 -2975.6146 -2977.6451 1.2301918 1.5133718 0.063886193 -1.3465506
|
||||
7600 318.37347 -1145.7795 -2975.3473 -2977.2486 1.2295055 1.5116837 -0.066939137 -1.3475567
|
||||
7700 314.94512 4536.9887 -2975.1351 -2976.8564 1.1948121 1.427576 -0.19450637 -1.2864658
|
||||
7800 312.91485 -2980.6408 -2975.0156 -2976.4828 1.1134406 1.2397499 -0.32749726 -1.207718
|
||||
7900 310.06854 2244.3877 -2975.0094 -2976.1462 0.99080702 0.98169854 -0.48336959 -1.0840695
|
||||
8000 308.55007 -2427.1464 -2975.0491 -2975.8566 0.83800849 0.70225823 -0.65822117 -0.89212512
|
||||
8100 323.02796 3187.4728 -2975.2081 -2975.6251 0.66510054 0.44235872 -0.84857729 -0.62984027
|
||||
8200 327.05029 -6447.7875 -2975.3162 -2975.4608 0.49730291 0.24731018 -1.0534735 -0.14095413
|
||||
8300 311.194 4273.1174 -2975.7217 -2975.3642 0.35491458 0.12596436 -0.95967595 -0.04445204
|
||||
8400 290.61931 -2301.019 -2976.0963 -2975.3446 0.31530296 0.09941596 -0.69056625 -0.72257435
|
||||
8500 314.00559 1966.1297 -2976.5206 -2975.3995 0.41659574 0.17355201 -1.1134124 0.18107632
|
||||
8600 288.26541 -1608.4524 -2976.9304 -2975.526 0.57968749 0.33603759 -1.0014591 -0.34698354
|
||||
8700 298.92083 1353.9988 -2977.355 -2975.7203 0.74176087 0.55020919 -0.74109062 -0.86227705
|
||||
8800 299.97274 -638.68301 -2977.766 -2975.9682 0.87950613 0.77353104 -0.50839929 -1.1555064
|
||||
8900 300.66443 -279.62514 -2978.1476 -2976.262 0.99526406 0.99055054 -0.33059914 -1.261881
|
||||
9000 290.44715 489.06352 -2978.4892 -2976.5918 1.0763797 1.1585932 -0.17871557 -1.3082755
|
||||
9100 289.06733 -1063.4482 -2978.784 -2976.943 1.1174524 1.2486999 -0.037767225 -1.3120851
|
||||
9200 297.63931 2664.6535 -2979.0202 -2977.3033 1.1127042 1.2381106 0.090936095 -1.2913777
|
||||
9300 297.9983 -4684.428 -2979.1316 -2977.6563 1.0596342 1.1228247 0.20756305 -1.2867214
|
||||
9400 285.14009 2779.1548 -2979.2804 -2977.9868 0.98034602 0.96107833 0.33668495 -1.2294268
|
||||
9500 284.11569 -2437.5003 -2979.2918 -2978.2852 0.87286876 0.76189987 0.48407552 -1.1274969
|
||||
9600 291.97193 2772.1396 -2979.2473 -2978.5402 0.74294711 0.55197041 0.67450455 -0.91152584
|
||||
9700 292.59563 -3615.4496 -2979.0801 -2978.7442 0.59448857 0.35341666 0.91630006 -0.47180257
|
||||
9800 296.1785 4869.2744 -2978.8849 -2978.891 0.43463281 0.18890568 1.1020846 0.093881572
|
||||
9900 298.44745 -3587.7391 -2978.5978 -2978.9712 0.30680426 0.094128854 0.8532075 -0.19634913
|
||||
10000 297.99863 1312.5643 -2978.3205 -2978.9854 0.27829395 0.077447522 0.60818263 -0.79004935
|
||||
Loop time of 15.3108 on 4 procs for 10000 steps with 864 atoms
|
||||
|
||||
Performance: 112.862 ns/day, 0.213 hours/ns, 653.136 timesteps/s, 564.309 katom-step/s
|
||||
92.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 11.428 | 12.158 | 12.621 | 13.0 | 79.41
|
||||
Neigh | 0.0019158 | 0.0020708 | 0.002163 | 0.2 | 0.01
|
||||
Comm | 1.936 | 2.3948 | 3.0967 | 28.3 | 15.64
|
||||
Output | 0.0026067 | 0.0037308 | 0.0066123 | 2.7 | 0.02
|
||||
Modify | 0.44688 | 0.45929 | 0.47131 | 1.6 | 3.00
|
||||
Other | | 0.2928 | | | 1.91
|
||||
|
||||
Nlocal: 216 ave 224 max 204 min
|
||||
Histogram: 1 0 0 0 0 0 0 2 0 1
|
||||
Nghost: 2147 ave 2159 max 2139 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
Neighs: 24185.8 ave 26045 max 21309 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
|
||||
Total # of neighbors = 96743
|
||||
Ave neighs/atom = 111.97106
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:15
|
||||
178
examples/PACKAGES/moments/log.02May2025.valtest.g++.1
Normal file
178
examples/PACKAGES/moments/log.02May2025.valtest.g++.1
Normal file
@ -0,0 +1,178 @@
|
||||
LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# create pure copper system
|
||||
units metal
|
||||
lattice fcc 3.75
|
||||
Lattice spacing in x,y,z = 3.75 3.75 3.75
|
||||
region box block 0 6 0 6 0 6
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 0) to (22.5 22.5 22.5)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
|
||||
timestep 0.002
|
||||
create_atoms 1 box
|
||||
Created 864 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
|
||||
pair_style eam/alloy
|
||||
pair_coeff * * AlCu.eam.alloy Cu Al
|
||||
|
||||
# Initialize to a high temperature, then cool in npt ensemble
|
||||
velocity all create 1000.0 6567345
|
||||
fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt)
|
||||
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt)
|
||||
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111
|
||||
|
||||
variable toteng equal "etotal"
|
||||
fix 2 all ave/moments 1 10 10 v_toteng mean variance skew kurtosis
|
||||
|
||||
thermo_style custom step etotal f_2[*]
|
||||
thermo_modify format float %14.8f
|
||||
|
||||
thermo 1
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 8.6825
|
||||
ghost atom cutoff = 8.6825
|
||||
binsize = 4.34125, bins = 6 6 6
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair eam/alloy, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.484 | 3.484 | 3.484 Mbytes
|
||||
Step TotEng f_2[1] f_2[2] f_2[3] f_2[4]
|
||||
0 -2884.91592826 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
1 -2888.74461907 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
2 -2898.78491936 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
3 -2910.70619667 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
4 -2919.41734302 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
5 -2923.24980175 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
6 -2923.79800148 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
7 -2922.97580252 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
8 -2921.95601941 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
9 -2921.45319499 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
10 -2921.81460149 -2915.29004998 148.32538381 1.60272422 1.50844200
|
||||
11 -2923.00059466 -2915.29004998 148.32538381 1.60272422 1.50844200
|
||||
12 -2924.63075671 -2915.29004998 148.32538381 1.60272422 1.50844200
|
||||
13 -2926.18037946 -2915.29004998 148.32538381 1.60272422 1.50844200
|
||||
14 -2927.22356281 -2915.29004998 148.32538381 1.60272422 1.50844200
|
||||
15 -2927.62053073 -2915.29004998 148.32538381 1.60272422 1.50844200
|
||||
16 -2927.49949128 -2915.29004998 148.32538381 1.60272422 1.50844200
|
||||
17 -2927.12292174 -2915.29004998 148.32538381 1.60272422 1.50844200
|
||||
18 -2926.73637250 -2915.29004998 148.32538381 1.60272422 1.50844200
|
||||
19 -2926.49482990 -2915.29004998 148.32538381 1.60272422 1.50844200
|
||||
20 -2926.44714720 -2926.29565870 2.07215006 1.62317861 2.37019300
|
||||
21 -2926.56102718 -2926.29565870 2.07215006 1.62317861 2.37019300
|
||||
22 -2926.76734347 -2926.29565870 2.07215006 1.62317861 2.37019300
|
||||
23 -2926.98403044 -2926.29565870 2.07215006 1.62317861 2.37019300
|
||||
24 -2927.15193693 -2926.29565870 2.07215006 1.62317861 2.37019300
|
||||
25 -2927.24498540 -2926.29565870 2.07215006 1.62317861 2.37019300
|
||||
26 -2927.26914121 -2926.29565870 2.07215006 1.62317861 2.37019300
|
||||
27 -2927.25021402 -2926.29565870 2.07215006 1.62317861 2.37019300
|
||||
28 -2927.21637817 -2926.29565870 2.07215006 1.62317861 2.37019300
|
||||
29 -2927.19085616 -2926.29565870 2.07215006 1.62317861 2.37019300
|
||||
30 -2927.18360687 -2927.08195198 0.05722486 1.54894969 1.44984748
|
||||
31 -2927.19243579 -2927.08195198 0.05722486 1.54894969 1.44984748
|
||||
32 -2927.20805612 -2927.08195198 0.05722486 1.54894969 1.44984748
|
||||
33 -2927.22285606 -2927.08195198 0.05722486 1.54894969 1.44984748
|
||||
34 -2927.23274852 -2927.08195198 0.05722486 1.54894969 1.44984748
|
||||
35 -2927.23953263 -2927.08195198 0.05722486 1.54894969 1.44984748
|
||||
36 -2927.24805761 -2927.08195198 0.05722486 1.54894969 1.44984748
|
||||
37 -2927.26215638 -2927.08195198 0.05722486 1.54894969 1.44984748
|
||||
38 -2927.28298252 -2927.08195198 0.05722486 1.54894969 1.44984748
|
||||
39 -2927.31025065 -2927.08195198 0.05722486 1.54894969 1.44984748
|
||||
40 -2927.33874897 -2927.25378252 0.00209108 -0.65432756 -0.21113798
|
||||
41 -2927.36224413 -2927.25378252 0.00209108 -0.65432756 -0.21113798
|
||||
42 -2927.37729800 -2927.25378252 0.00209108 -0.65432756 -0.21113798
|
||||
43 -2927.38671916 -2927.25378252 0.00209108 -0.65432756 -0.21113798
|
||||
44 -2927.39115082 -2927.25378252 0.00209108 -0.65432756 -0.21113798
|
||||
45 -2927.39614318 -2927.25378252 0.00209108 -0.65432756 -0.21113798
|
||||
46 -2927.40444730 -2927.25378252 0.00209108 -0.65432756 -0.21113798
|
||||
47 -2927.41888601 -2927.25378252 0.00209108 -0.65432756 -0.21113798
|
||||
48 -2927.43954388 -2927.25378252 0.00209108 -0.65432756 -0.21113798
|
||||
49 -2927.46210058 -2927.25378252 0.00209108 -0.65432756 -0.21113798
|
||||
50 -2927.48270024 -2927.41212333 0.00148630 -0.72914987 -0.39161968
|
||||
51 -2927.49822500 -2927.41212333 0.00148630 -0.72914987 -0.39161968
|
||||
52 -2927.50765361 -2927.41212333 0.00148630 -0.72914987 -0.39161968
|
||||
53 -2927.51223225 -2927.41212333 0.00148630 -0.72914987 -0.39161968
|
||||
54 -2927.51510653 -2927.41212333 0.00148630 -0.72914987 -0.39161968
|
||||
55 -2927.52035921 -2927.41212333 0.00148630 -0.72914987 -0.39161968
|
||||
56 -2927.53170012 -2927.41212333 0.00148630 -0.72914987 -0.39161968
|
||||
57 -2927.54910408 -2927.41212333 0.00148630 -0.72914987 -0.39161968
|
||||
58 -2927.57357292 -2927.41212333 0.00148630 -0.72914987 -0.39161968
|
||||
59 -2927.60356966 -2927.41212333 0.00148630 -0.72914987 -0.39161968
|
||||
60 -2927.63344447 -2927.54449679 0.00204640 -1.06571776 0.04430271
|
||||
61 -2927.66186165 -2927.54449679 0.00204640 -1.06571776 0.04430271
|
||||
62 -2927.68810360 -2927.54449679 0.00204640 -1.06571776 0.04430271
|
||||
63 -2927.71163480 -2927.54449679 0.00204640 -1.06571776 0.04430271
|
||||
64 -2927.73036225 -2927.54449679 0.00204640 -1.06571776 0.04430271
|
||||
65 -2927.74726656 -2927.54449679 0.00204640 -1.06571776 0.04430271
|
||||
66 -2927.76525638 -2927.54449679 0.00204640 -1.06571776 0.04430271
|
||||
67 -2927.78432762 -2927.54449679 0.00204640 -1.06571776 0.04430271
|
||||
68 -2927.80305095 -2927.54449679 0.00204640 -1.06571776 0.04430271
|
||||
69 -2927.82406714 -2927.54449679 0.00204640 -1.06571776 0.04430271
|
||||
70 -2927.84622122 -2927.75621522 0.00356092 0.06232090 -0.94076248
|
||||
71 -2927.86886493 -2927.75621522 0.00356092 0.06232090 -0.94076248
|
||||
72 -2927.89150302 -2927.75621522 0.00356092 0.06232090 -0.94076248
|
||||
73 -2927.91480122 -2927.75621522 0.00356092 0.06232090 -0.94076248
|
||||
74 -2927.93739399 -2927.75621522 0.00356092 0.06232090 -0.94076248
|
||||
75 -2927.96075707 -2927.75621522 0.00356092 0.06232090 -0.94076248
|
||||
76 -2927.98525702 -2927.75621522 0.00356092 0.06232090 -0.94076248
|
||||
77 -2928.00918972 -2927.75621522 0.00356092 0.06232090 -0.94076248
|
||||
78 -2928.03266453 -2927.75621522 0.00356092 0.06232090 -0.94076248
|
||||
79 -2928.05673430 -2927.75621522 0.00356092 0.06232090 -0.94076248
|
||||
80 -2928.08120268 -2927.97383685 0.00511363 -0.03242365 -1.20956903
|
||||
81 -2928.10618717 -2927.97383685 0.00511363 -0.03242365 -1.20956903
|
||||
82 -2928.13191751 -2927.97383685 0.00511363 -0.03242365 -1.20956903
|
||||
83 -2928.15675025 -2927.97383685 0.00511363 -0.03242365 -1.20956903
|
||||
84 -2928.18178044 -2927.97383685 0.00511363 -0.03242365 -1.20956903
|
||||
85 -2928.20538210 -2927.97383685 0.00511363 -0.03242365 -1.20956903
|
||||
86 -2928.22991006 -2927.97383685 0.00511363 -0.03242365 -1.20956903
|
||||
87 -2928.25238345 -2927.97383685 0.00511363 -0.03242365 -1.20956903
|
||||
88 -2928.27490378 -2927.97383685 0.00511363 -0.03242365 -1.20956903
|
||||
89 -2928.29697980 -2927.97383685 0.00511363 -0.03242365 -1.20956903
|
||||
90 -2928.31902032 -2928.21552149 0.00511983 0.08421866 -1.19120544
|
||||
91 -2928.34079951 -2928.21552149 0.00511983 0.08421866 -1.19120544
|
||||
92 -2928.36448072 -2928.21552149 0.00511983 0.08421866 -1.19120544
|
||||
93 -2928.38918869 -2928.21552149 0.00511983 0.08421866 -1.19120544
|
||||
94 -2928.41578734 -2928.21552149 0.00511983 0.08421866 -1.19120544
|
||||
95 -2928.44466633 -2928.21552149 0.00511983 0.08421866 -1.19120544
|
||||
96 -2928.47414034 -2928.21552149 0.00511983 0.08421866 -1.19120544
|
||||
97 -2928.50507273 -2928.21552149 0.00511983 0.08421866 -1.19120544
|
||||
98 -2928.53751007 -2928.21552149 0.00511983 0.08421866 -1.19120544
|
||||
99 -2928.56947939 -2928.21552149 0.00511983 0.08421866 -1.19120544
|
||||
100 -2928.60000318 -2928.46411283 0.00779929 -0.14908790 -1.24292534
|
||||
Loop time of 0.579661 on 1 procs for 100 steps with 864 atoms
|
||||
|
||||
Performance: 29.811 ns/day, 0.805 hours/ns, 172.515 timesteps/s, 149.053 katom-step/s
|
||||
96.3% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.54316 | 0.54316 | 0.54316 | 0.0 | 93.70
|
||||
Neigh | 0.0041212 | 0.0041212 | 0.0041212 | 0.0 | 0.71
|
||||
Comm | 0.0034702 | 0.0034702 | 0.0034702 | 0.0 | 0.60
|
||||
Output | 0.014085 | 0.014085 | 0.014085 | 0.0 | 2.43
|
||||
Modify | 0.01321 | 0.01321 | 0.01321 | 0.0 | 2.28
|
||||
Other | | 0.001612 | | | 0.28
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 3767 ave 3767 max 3767 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 96746 ave 96746 max 96746 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 96746
|
||||
Ave neighs/atom = 111.97454
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:00
|
||||
178
examples/PACKAGES/moments/log.02May2025.valtest.g++.4
Normal file
178
examples/PACKAGES/moments/log.02May2025.valtest.g++.4
Normal file
@ -0,0 +1,178 @@
|
||||
LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# create pure copper system
|
||||
units metal
|
||||
lattice fcc 3.75
|
||||
Lattice spacing in x,y,z = 3.75 3.75 3.75
|
||||
region box block 0 6 0 6 0 6
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 0) to (22.5 22.5 22.5)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
|
||||
timestep 0.002
|
||||
create_atoms 1 box
|
||||
Created 864 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
|
||||
pair_style eam/alloy
|
||||
pair_coeff * * AlCu.eam.alloy Cu Al
|
||||
|
||||
# Initialize to a high temperature, then cool in npt ensemble
|
||||
velocity all create 1000.0 6567345
|
||||
fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt)
|
||||
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt)
|
||||
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111
|
||||
|
||||
variable toteng equal "etotal"
|
||||
fix 2 all ave/moments 1 10 10 v_toteng mean variance skew kurtosis
|
||||
|
||||
thermo_style custom step etotal f_2[*]
|
||||
thermo_modify format float %14.8f
|
||||
|
||||
thermo 1
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 8.6825
|
||||
ghost atom cutoff = 8.6825
|
||||
binsize = 4.34125, bins = 6 6 6
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair eam/alloy, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.42 | 3.42 | 3.42 Mbytes
|
||||
Step TotEng f_2[1] f_2[2] f_2[3] f_2[4]
|
||||
0 -2884.91592826 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
1 -2888.74473521 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
2 -2898.78463435 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
3 -2910.70366466 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
4 -2919.40999553 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
5 -2923.23570887 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
6 -2923.77707961 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
7 -2922.94386730 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
8 -2921.92251474 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
9 -2921.42476103 0.00000000 0.00000000 0.00000000 0.00000000
|
||||
10 -2921.79501042 -2915.27419717 148.08574615 1.60354430 1.51194865
|
||||
11 -2922.99498349 -2915.27419717 148.08574615 1.60354430 1.51194865
|
||||
12 -2924.64023395 -2915.27419717 148.08574615 1.60354430 1.51194865
|
||||
13 -2926.19980790 -2915.27419717 148.08574615 1.60354430 1.51194865
|
||||
14 -2927.25022454 -2915.27419717 148.08574615 1.60354430 1.51194865
|
||||
15 -2927.64953875 -2915.27419717 148.08574615 1.60354430 1.51194865
|
||||
16 -2927.52804735 -2915.27419717 148.08574615 1.60354430 1.51194865
|
||||
17 -2927.14916045 -2915.27419717 148.08574615 1.60354430 1.51194865
|
||||
18 -2926.76078244 -2915.27419717 148.08574615 1.60354430 1.51194865
|
||||
19 -2926.51878380 -2915.27419717 148.08574615 1.60354430 1.51194865
|
||||
20 -2926.47129883 -2926.31628615 2.10313655 1.62594474 2.38000930
|
||||
21 -2926.59030835 -2926.31628615 2.10313655 1.62594474 2.38000930
|
||||
22 -2926.80121221 -2926.31628615 2.10313655 1.62594474 2.38000930
|
||||
23 -2927.02526150 -2926.31628615 2.10313655 1.62594474 2.38000930
|
||||
24 -2927.20079704 -2926.31628615 2.10313655 1.62594474 2.38000930
|
||||
25 -2927.30192483 -2926.31628615 2.10313655 1.62594474 2.38000930
|
||||
26 -2927.33194351 -2926.31628615 2.10313655 1.62594474 2.38000930
|
||||
27 -2927.31647527 -2926.31628615 2.10313655 1.62594474 2.38000930
|
||||
28 -2927.28391864 -2926.31628615 2.10313655 1.62594474 2.38000930
|
||||
29 -2927.25821953 -2926.31628615 2.10313655 1.62594474 2.38000930
|
||||
30 -2927.25085808 -2927.13609190 0.06387000 1.52055179 1.31247839
|
||||
31 -2927.25723201 -2927.13609190 0.06387000 1.52055179 1.31247839
|
||||
32 -2927.27197789 -2927.13609190 0.06387000 1.52055179 1.31247839
|
||||
33 -2927.28667044 -2927.13609190 0.06387000 1.52055179 1.31247839
|
||||
34 -2927.29879455 -2927.13609190 0.06387000 1.52055179 1.31247839
|
||||
35 -2927.30701891 -2927.13609190 0.06387000 1.52055179 1.31247839
|
||||
36 -2927.31785921 -2927.13609190 0.06387000 1.52055179 1.31247839
|
||||
37 -2927.33272014 -2927.13609190 0.06387000 1.52055179 1.31247839
|
||||
38 -2927.35282056 -2927.13609190 0.06387000 1.52055179 1.31247839
|
||||
39 -2927.37849130 -2927.13609190 0.06387000 1.52055179 1.31247839
|
||||
40 -2927.40448350 -2927.32080685 0.00219675 -0.52051260 -0.50322958
|
||||
41 -2927.42423249 -2927.32080685 0.00219675 -0.52051260 -0.50322958
|
||||
42 -2927.43769919 -2927.32080685 0.00219675 -0.52051260 -0.50322958
|
||||
43 -2927.44493813 -2927.32080685 0.00219675 -0.52051260 -0.50322958
|
||||
44 -2927.44923137 -2927.32080685 0.00219675 -0.52051260 -0.50322958
|
||||
45 -2927.45439729 -2927.32080685 0.00219675 -0.52051260 -0.50322958
|
||||
46 -2927.46365674 -2927.32080685 0.00219675 -0.52051260 -0.50322958
|
||||
47 -2927.48173952 -2927.32080685 0.00219675 -0.52051260 -0.50322958
|
||||
48 -2927.50371663 -2927.32080685 0.00219675 -0.52051260 -0.50322958
|
||||
49 -2927.52750629 -2927.32080685 0.00219675 -0.52051260 -0.50322958
|
||||
50 -2927.54872274 -2927.47358404 0.00168128 -0.79883601 -0.48497973
|
||||
51 -2927.56277664 -2927.47358404 0.00168128 -0.79883601 -0.48497973
|
||||
52 -2927.57050508 -2927.47358404 0.00168128 -0.79883601 -0.48497973
|
||||
53 -2927.57241043 -2927.47358404 0.00168128 -0.79883601 -0.48497973
|
||||
54 -2927.57517748 -2927.47358404 0.00168128 -0.79883601 -0.48497973
|
||||
55 -2927.58161786 -2927.47358404 0.00168128 -0.79883601 -0.48497973
|
||||
56 -2927.59393740 -2927.47358404 0.00168128 -0.79883601 -0.48497973
|
||||
57 -2927.61367876 -2927.47358404 0.00168128 -0.79883601 -0.48497973
|
||||
58 -2927.64096296 -2927.47358404 0.00168128 -0.79883601 -0.48497973
|
||||
59 -2927.67356621 -2927.47358404 0.00168128 -0.79883601 -0.48497973
|
||||
60 -2927.70625176 -2927.60908846 0.00241645 -1.10903745 0.07175615
|
||||
61 -2927.73673853 -2927.60908846 0.00241645 -1.10903745 0.07175615
|
||||
62 -2927.76292153 -2927.60908846 0.00241645 -1.10903745 0.07175615
|
||||
63 -2927.78541405 -2927.60908846 0.00241645 -1.10903745 0.07175615
|
||||
64 -2927.80292853 -2927.60908846 0.00241645 -1.10903745 0.07175615
|
||||
65 -2927.81988675 -2927.60908846 0.00241645 -1.10903745 0.07175615
|
||||
66 -2927.83680256 -2927.60908846 0.00241645 -1.10903745 0.07175615
|
||||
67 -2927.85379296 -2927.60908846 0.00241645 -1.10903745 0.07175615
|
||||
68 -2927.87418119 -2927.60908846 0.00241645 -1.10903745 0.07175615
|
||||
69 -2927.89451588 -2927.60908846 0.00241645 -1.10903745 0.07175615
|
||||
70 -2927.91602570 -2927.82832077 0.00334657 0.04700770 -0.91589129
|
||||
71 -2927.93874793 -2927.82832077 0.00334657 0.04700770 -0.91589129
|
||||
72 -2927.96195498 -2927.82832077 0.00334657 0.04700770 -0.91589129
|
||||
73 -2927.98521535 -2927.82832077 0.00334657 0.04700770 -0.91589129
|
||||
74 -2928.01060565 -2927.82832077 0.00334657 0.04700770 -0.91589129
|
||||
75 -2928.03584561 -2927.82832077 0.00334657 0.04700770 -0.91589129
|
||||
76 -2928.06090892 -2927.82832077 0.00334657 0.04700770 -0.91589129
|
||||
77 -2928.08509438 -2927.82832077 0.00334657 0.04700770 -0.91589129
|
||||
78 -2928.11095399 -2927.82832077 0.00334657 0.04700770 -0.91589129
|
||||
79 -2928.13711339 -2927.82832077 0.00334657 0.04700770 -0.91589129
|
||||
80 -2928.16413424 -2928.04905744 0.00575008 -0.05409710 -1.19501222
|
||||
81 -2928.19005959 -2928.04905744 0.00575008 -0.05409710 -1.19501222
|
||||
82 -2928.21654649 -2928.04905744 0.00575008 -0.05409710 -1.19501222
|
||||
83 -2928.24249986 -2928.04905744 0.00575008 -0.05409710 -1.19501222
|
||||
84 -2928.26861892 -2928.04905744 0.00575008 -0.05409710 -1.19501222
|
||||
85 -2928.29480718 -2928.04905744 0.00575008 -0.05409710 -1.19501222
|
||||
86 -2928.32144325 -2928.04905744 0.00575008 -0.05409710 -1.19501222
|
||||
87 -2928.34727619 -2928.04905744 0.00575008 -0.05409710 -1.19501222
|
||||
88 -2928.37131285 -2928.04905744 0.00575008 -0.05409710 -1.19501222
|
||||
89 -2928.39531126 -2928.04905744 0.00575008 -0.05409710 -1.19501222
|
||||
90 -2928.41739503 -2928.30652706 0.00595440 0.06693205 -1.24851322
|
||||
91 -2928.43978811 -2928.30652706 0.00595440 0.06693205 -1.24851322
|
||||
92 -2928.46316822 -2928.30652706 0.00595440 0.06693205 -1.24851322
|
||||
93 -2928.48654219 -2928.30652706 0.00595440 0.06693205 -1.24851322
|
||||
94 -2928.51132482 -2928.30652706 0.00595440 0.06693205 -1.24851322
|
||||
95 -2928.53938009 -2928.30652706 0.00595440 0.06693205 -1.24851322
|
||||
96 -2928.56852408 -2928.30652706 0.00595440 0.06693205 -1.24851322
|
||||
97 -2928.59814410 -2928.30652706 0.00595440 0.06693205 -1.24851322
|
||||
98 -2928.62787940 -2928.30652706 0.00595440 0.06693205 -1.24851322
|
||||
99 -2928.65853178 -2928.30652706 0.00595440 0.06693205 -1.24851322
|
||||
100 -2928.68735978 -2928.55806426 0.00711607 -0.13829819 -1.25519738
|
||||
Loop time of 0.327437 on 4 procs for 100 steps with 864 atoms
|
||||
|
||||
Performance: 52.774 ns/day, 0.455 hours/ns, 305.402 timesteps/s, 263.868 katom-step/s
|
||||
91.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.27213 | 0.27259 | 0.27312 | 0.1 | 83.25
|
||||
Neigh | 0.00096945 | 0.0015991 | 0.0022533 | 1.5 | 0.49
|
||||
Comm | 0.026726 | 0.027088 | 0.027516 | 0.2 | 8.27
|
||||
Output | 0.0029839 | 0.0048706 | 0.0097487 | 4.0 | 1.49
|
||||
Modify | 0.012374 | 0.016834 | 0.018623 | 2.0 | 5.14
|
||||
Other | | 0.004455 | | | 1.36
|
||||
|
||||
Nlocal: 216 ave 224 max 204 min
|
||||
Histogram: 1 0 0 0 0 0 0 2 0 1
|
||||
Nghost: 2147 ave 2159 max 2139 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
Neighs: 24185.8 ave 26045 max 21309 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
|
||||
Total # of neighbors = 96743
|
||||
Ave neighs/atom = 111.97106
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:00
|
||||
Reference in New Issue
Block a user