The author of the qtb user package has graduated (PhD) and I can’t find a current e-mail address.
Therefore I hope to get some input from this forum.
Before using the qtb-package for research I wanted to test the results from the examples scripts.
The equilibration of the crystal at an actual temperature, equilibrate at 500K
Using the Debye model:
E=9/8kBTDebye+ 3kBTDebyefunction(TDebye/T)
E=Eclassic=3kB*Tclassic
Alpha quarz has a debye temperature of 470 K according to D. E. Gray, The American Institute of Physics Handbook (McGraw-Hill, New York, 1972).
I find Tclassic=335 K
However, when I equilibrate alpha quartz using the example script posted by the package author on github, https://github.com/sheyua/LAMMPS-QTB equilibration happens at a classic temperature around 520 K which is nearly 200 K higher than predicted by the Debye model.
What am I missing here?
I am including (below) the example script that can be downloaded as an example on github (https://github.com/sheyua/LAMMPS-QTB) and the output.
Jorgen
-------------------------------------
mpiexec -np 2 lmp_mpi < alpha_quartz_qtb.in -pk omp 2 -sf omp
This script first constructs an alpha quartz structure of a given size. It then uses fix qtb to equilibrate the computational cell to the specified temperature and pressure.
variable x_rep equal 4 #x-direction replication number
variable y_rep equal 4 #y-direction replication number
variable z_rep equal 4 #z-direction replication number
variable cut_off equal 10.0 #Cut-off distance for the Buckingham term (Angstrom in metal units)
variable pressure equal 1.03125 #Initial state pressure (bar in metal units)
variable temperature equal 300.0 #Initial state quantum temperature (K in metal units)
variable delta_t equal 1.0e-3 #MD timestep length (ps in metal units)
variable damp_qtb equal 1 #1/gamma where gamma is the friction coefficient in quantum thermal bath (ps in metal units)
This part defines units, alpha-quartz crystal, and atomic information
#General
units metal
dimension 3
boundary p p p
atom_style charge
#Lattice
lattice custom 1.0 &
a1 4.916000 0.000000 0.000000 &
a2 -2.45800 4.257381 0.000000 &
a3 0.000000 0.000000 5.405400 &
&
basis 0.469700 0.000000 0.000000 &
basis 0.000000 0.469700 0.666667 &
basis 0.530300 0.530300 0.333333 &
&
basis 0.413500 0.266900 0.119100 &
basis 0.266900 0.413500 0.547567 &
basis 0.733100 0.146600 0.785767 &
basis 0.586500 0.853400 0.214233 &
basis 0.853400 0.586500 0.452433 &
basis 0.146600 0.733100 0.880900 #American Mineralogist 65 920 1980 (Space Group 154)
#Computational Cell
region orthorhombic_unit_cell block 0 4.916000 0 8.514762 0 5.405400 units box
create_box 2 orthorhombic_unit_cell
create_atoms 1 box &
basis 1 1 &
basis 2 1 &
basis 3 1 &
basis 4 2 &
basis 5 2 &
basis 6 2 &
basis 7 2 &
basis 8 2 &
basis 9 2
replicate {x_rep} {y_rep} ${z_rep}
#Atomic Information
mass 1 28.085500
mass 2 15.999400
set type 1 charge +2.4
set type 2 charge -1.2
This part implements the BKS pair potential with a cut-off distance for the Buckingham term. Long range Coulomb interactions are evaluated with the pppm method.
#Pair Potentials
pair_style buck/coul/long ${cut_off} #BKS interaction, PRL 64 1955 (1990)
pair_coeff 1 1 0.0 1.0 0.0
pair_coeff 1 2 18003.757200 0.205205 133.538100
pair_coeff 2 2 1388.773000 0.362319 175.000000
pair_modify shift yes
kspace_style pppm 1.0e-4
#Neighbor style
neighbor 2.0 bin
neigh_modify check yes every 1 delay 0 page 100000 one 2000
This part equilibrates your crystal to a pressure of {pressure}(unit pressure) and a temperature of {temperature}(unit temperatureture) with quantum nuclear effects
variable p_damp equal {delta_t}*1000 #Recommended pressure damping parameter in fix nph
fix scapegoat_qtb all nph iso {pressure} {pressure} {p_damp} #NPH does the time integration
fix quartz_qtb all qtb temp {temperature} damp {damp_qtb} seed 35082 f_max 120.00 N_f 100 #Change f_max (THz) if your Debye frequency is higher
thermo_style custom step temp press etotal vol lx ly lz pxx pyy pzz pxy pyz pxz
thermo 100
run 10000 # 10 ps
unfix quartz_qtb
unfix scapegoat_qtb
-------------
c:\LAMMPS 64-bit 24Jan2020-MPI\bin>mpiexec -np 2 lmp_mpi < alpha_quartz_qtb.in -pk omp 2 -sf omp
LAMMPS (24 Jan 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (…/comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
using multi-threaded neighbor list subroutines
set 2 OpenMP thread(s) per MPI task
using multi-threaded neighbor list subroutines
Lattice spacing in x,y,z = 7.374 4.25738 5.4054
Created orthogonal box = (0 0 0) to (4.916 8.51476 5.4054)
1 by 2 by 1 MPI processor grid
Created 18 atoms
create_atoms CPU = 0.0007016 secs
Replicating atoms …
orthogonal box = (0 0 0) to (19.664 34.059 21.6216)
1 by 2 by 1 MPI processor grid
1152 atoms
replicate CPU = 0.0009394 secs
Setting atom values …
384 settings made for charge
Setting atom values …
768 settings made for charge
PPPM initialization …
using 12-bit tables for long-range coulomb (…/kspace.cpp:332)
G vector (1/distance) = 0.300319
grid = 18 25 18
stencil order = 5
estimated absolute RMS force accuracy = 0.00126535
estimated relative force accuracy = 8.78739e-05
using double precision KISS FFT
3d grid and FFT values/proc = 11875 4212
Last active /omp style is kspace_style pppm/omp
The effective maximum frequncy is now 125.000000 inverse time unit with alpha value as 4!
Neighbor list info …
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6, bins = 4 6 4
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair buck/coul/long/omp, perpetual
attributes: half, newton on, omp
pair build: half/bin/atomonly/newton/omp
stencil: half/bin/3d/newton
bin: standard
Setting up Verlet run …
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 80.97 | 80.98 | 80.99 Mbytes
Step Temp Press TotEng Volume Lx Ly Lz Pxx Pyy Pzz Pxy Pyz Pxz
0 0 -34030.053 -22348.817 14480.788 19.664 34.059048 21.6216 -37467.127 -37481.227 -27141.805 3.661056e-10 0.9901723 -3.3972982e-10
100 173.07942 8416.006 -22337.623 14685.029 19.756018 34.218427 21.722778 4866.7515 5075.6534 15305.613 -423.13905 972.65247 1115.5766
200 157.66297 45291.234 -22327.303 14942.084 19.870625 34.416933 21.848795 44191.997 43599.222 48082.483 2358.0077 2267.743 -1049.9596
300 180.70334 25133.483 -22319.196 14939.707 19.869571 34.415108 21.847636 29242.618 25898.641 20259.191 -555.13552 -2358.8418 -1902.5624
400 253.62627 -21487.701 -22309.528 14799.501 19.807218 34.307109 21.779076 -19972.761 -21470.799 -23019.545 -1836.5358 1010.1791 1642.9123
500 228.21735 -42526.327 -22300.81 14875.552 19.841089 34.365774 21.816318 -47327.262 -47930.576 -32321.142 -1725.0277 -365.39353 -2143.1746
600 279.50159 -17559.093 -22293.63 14963.267 19.88001 34.433189 21.859115 -21187.489 -17643.771 -13846.019 1635.8289 -29.26554 -3536.9858
700 295.43195 16172.923 -22286.932 14931.478 19.865922 34.408788 21.843624 17696.795 18419.713 12402.262 941.70838 -2633.6915 2181.4948
800 311.63311 21416.206 -22283.163 14875.829 19.841212 34.365988 21.816454 20704.656 23255.003 20288.961 1612.0803 -1735.6497 -161.11603
900 342.523 1328.7951 -22278.266 14831.553 19.821507 34.331859 21.794788 -1673.3078 234.67395 5425.019 1368.1495 1443.7029 -237.42016
1000 336.68927 -16216.827 -22272.425 14910.247 19.856502 34.392472 21.833266 -16293.842 -19373.094 -12983.544 -2945.587 -958.00353 1542.3493
1100 372.45487 -12829.46 -22266.776 14962.617 19.879723 34.43269 21.858798 -10916.973 -13775.202 -13796.206 82.51095 1055.9627 -1336.5119
1200 376.99455 5926.074 -22262.231 14912.35 19.857436 34.394088 21.834293 4331.4807 6362.0943 7084.6471 1752.3099 4678.1756 -1486.0226
1300 405.35939 10719.574 -22258.332 14887.025 19.846188 34.374608 21.821926 10017.086 8833.3678 13308.266 2787.1722 -2770.0837 2311.5713
1400 412.38896 2188.7951 -22256.85 14913.61 19.857995 34.395057 21.834908 -1290.335 5757.9438 2098.7766 -3388.4007 470.66357 4303.3407
1500 417.23124 -4144.7697 -22252.488 14945.037 19.871934 34.4192 21.850234 -1266.7896 -7611.0101 -3556.5094 -1262.6236 -14.009395 -4065.0056
1600 420.96046 -3330.2546 -22248.055 14946.33 19.872507 34.420193 21.850864 -6238.2097 -3154.3411 -598.21304 1614.5182 1789.22 -2588.019
1700 436.08646 -77.746881 -22245.787 14937.877 19.86876 34.413702 21.846744 -1243.4239 -991.76539 2001.9486 -1265.7097 -936.60164 4362.1355
1800 451.03238 340.65041 -22244.788 14946.46 19.872564 34.420292 21.850927 833.05347 -822.9743 1011.8721 77.111885 744.57361 2577.613
1900 468.66446 -1009.518 -22239.731 14977.731 19.886414 34.44428 21.866156 -2415.769 594.09248 -1206.8775 3113.8313 -184.80257 -2459.4189
2000 466.4182 -2321.2859 -22240.014 14968.905 19.882507 34.437513 21.86186 -1775.0751 -2607.0489 -2581.7336 -2397.6284 -2884.6566 -157.21472
2100 466.64274 85.259313 -22237.062 14965.167 19.880852 34.434647 21.86004 -181.91534 -1746.7109 2184.4042 235.23169 455.00227 2453.7358
2200 467.81182 3391.8734 -22237.157 14987.18 19.890595 34.451522 21.870753 3406.0023 2886.1496 3883.4683 1192.8752 -874.79367 2243.4435
2300 469.14164 3547.397 -22235.917 14972.871 19.884263 34.440554 21.86379 107.80106 7054.4923 3479.8976 39.002204 2196.4324 88.887158
2400 470.91715 2415.2757 -22235.299 14946.59 19.872622 34.420392 21.850991 2243.941 497.30398 4504.582 640.08526 -3296.1269 -6279.3604
2500 484.83819 4444.7054 -22231.065 14963.393 19.880066 34.433286 21.859176 3753.4452 4267.8924 5312.7787 -4848.5173 1223.6953 841.01917
2600 490.79432 -2019.4695 -22230.547 15029.249 19.909188 34.483727 21.891198 -19.612929 -5137.4526 -901.34305 22.451796 -1360.8232 3553.7673
2700 481.8432 -8651.6991 -22228.752 15017.736 19.904103 34.474919 21.885606 -10277.771 -5988.6269 -9688.699 3571.9098 2187.3458 -344.76905
2800 488.2531 -3716.4657 -22229.101 14967.306 19.881799 34.436287 21.861082 -3924.0723 -6541.9675 -683.35713 -288.73646 -2723.483 -4337.9058
2900 485.79228 5836.5606 -22229.363 14913.983 19.858161 34.395344 21.83509 5881.2954 4790.7537 6837.6329 292.55643 1981.8256 -871.47177
3000 491.30947 5374.4815 -22228.047 14975.291 19.885334 34.44241 21.864968 5421.0232 6880.0071 3822.4143 -538.26471 -3477.6582 -1470.9423
3100 493.79127 -1693.0261 -22227.645 15017.947 19.904197 34.475081 21.885709 -6403.0305 3062.3665 -1738.4143 -4178.8538 2721.8855 1133.8066
3200 491.91553 -1962.9349 -22227.022 15001.247 19.896816 34.462297 21.877593 -233.45776 -6194.6343 539.28736 4521.6404 166.74614 -2596.2721
3300 508.05819 -2262.4954 -22225.42 14958.402 19.877856 34.429457 21.856746 323.62321 -3559.2573 -3551.852 -2024.3392 3604.8603 2628.7075
3400 501.27193 -1721.5952 -22226.106 15010.025 19.900696 34.469018 21.88186 -2774.6533 502.16315 -2892.2955 -1020.3655 -2866.3551 -845.46423
3500 491.95172 -2559.734 -22225.53 15025.002 19.907313 34.480478 21.889135 -5791.0694 -1280.5065 -607.62614 2872.0418 1663.9951 2720.1814
3600 511.20653 -2684.1145 -22225.524 15002.454 19.89735 34.463222 21.87818 -544.20443 -5073.2337 -2434.9052 1158.9161 -2685.814 -4025.9599
3700 501.92072 1444.6827 -22224.266 14947.391 19.872977 34.421007 21.851381 -3788.5381 6010.7191 2111.8671 -2031.2271 806.04154 -86.033216
3800 516.19682 3010.416 -22223.056 14959.14 19.878183 34.430023 21.857105 4084.5157 1083.5357 3863.1966 2766.2991 -1616.2767 -4473.9256
3900 492.9371 3160.9491 -22224.487 14958.954 19.8781 34.42988 21.857014 4786.9437 448.30956 4247.594 -3051.9925 591.23579 2666.6448
4000 519.48226 1407.7089 -22224.275 14988.256 19.891071 34.452347 21.871277 -67.318296 1437.6562 2852.7887 4275.3357 -1259.0306 -2268.1272
4100 509.65027 360.24441 -22223.615 15018.165 19.904293 34.475248 21.885815 -220.84413 891.6741 409.90327 2423.1104 3545.5733 5831.5277
4200 511.20505 2151.0464 -22222.478 14996.317 19.894636 34.458522 21.875197 1366.3374 1809.0027 3277.799 -1623.6952 -2799.061 -2806.8178
4300 518.87272 -323.67685 -22223.427 14997.563 19.895187 34.459476 21.875803 -3172.3607 247.84454 1953.4856 1373.7847 -1499.6562 -181.07327
4400 500.48485 -1419.9251 -22222.382 14990.275 19.891964 34.453893 21.872258 -1061.1307 -2027.8621 -1170.7824 2404.7116 -1006.0668 182.34512
4500 527.12993 170.55196 -22220.249 14991.329 19.89243 34.454701 21.872771 1181.2278 -470.72675 -198.84523 -1837.7826 -473.51728 2876.2283
4600 530.95342 -1150.668 -22221.582 14984.615 19.88946 34.449557 21.869505 -1664.2738 -500.9186 -1286.8116 645.02813 3700.5082 -4227.4806
4700 513.30876 1203.7912 -22222.288 14991.854 19.892663 34.455103 21.873027 -474.63924 817.07963 3268.9332 -2704.3805 -68.644639 1790.064
4800 514.15301 1110.6711 -22221.703 14983.653 19.889035 34.448819 21.869037 1769.3843 1793.6327 -231.00375 -796.7672 -156.10146 1163.3034
4900 535.84635 -1795.0826 -22219.139 14968.391 19.88228 34.437119 21.86161 682.48649 -3417.7502 -2649.9839 -61.620167 1057.9492 2436.3432
5000 526.00984 1607.6958 -22220.172 14967.955 19.882086 34.436785 21.861397 -1750.3344 2342.7686 4230.6533 3530.8565 935.41708 -1032.9558
5100 524.51092 6086.7794 -22218.652 15012.238 19.901674 34.470712 21.882935 6813.2989 3008.139 8438.9003 1956.4335 -1361.2332 -3788.2365
5200 539.85732 703.09737 -22217.272 15007.201 19.899448 34.466856 21.880488 2913.0109 -1673.2418 869.523 -4338.6768 961.57951 3185.9499
5300 528.94433 -3609.3977 -22217.725 14988.057 19.890983 34.452194 21.87118 -6820.5971 429.19173 -4436.7877 3713.0129 -1932.7222 -2205.011
5400 529.74222 -2540.0708 -22218.457 14967.506 19.881887 34.43644 21.861179 -433.99014 -5688.987 -1497.2352 -5085.3356 135.06303 2647.3441
5500 519.1422 2006.2492 -22217.043 15014.843 19.902825 34.472705 21.884201 -2118.6607 1910.9746 6226.4336 3017.2261 154.76606 -1553.2679
5600 516.05028 834.99008 -22218.146 15049.78 19.91825 34.499422 21.901162 -1837.2095 4526.0928 -183.91304 1793.0413 591.35435 4498.3834
5700 510.1071 -4442.4926 -22219.606 15050.148 19.918413 34.499704 21.90134 -1358.1968 -6475.0957 -5494.1852 -1798.8399 -1365.2493 1801.0757
5800 539.5014 -1583.1321 -22219.792 14993.398 19.893345 34.456286 21.873777 -2983.7856 -1507.346 -258.26481 1338.2624 2509.0977 -1360.1293
5900 542.12646 2270.5661 -22219.794 14962.584 19.879708 34.432665 21.858782 -402.12375 2476.0822 4737.7397 -1425.3552 -2322.4755 2613.134
6000 519.39847 5046.5744 -22221.035 14993.872 19.893555 34.456649 21.874008 5823.1834 4952.0187 4364.5211 624.32035 174.17933 -3236.5345
6100 534.81798 1402.0896 -22219.615 15070.388 19.927338 34.515162 21.911154 1903.5431 2598.1342 -295.4087 -2554.1162 726.60369 -1128.2807
6200 512.8575 -2682.0246 -22219.697 15046.264 19.916699 34.496735 21.899456 -3115.4298 -4269.0761 -661.56799 474.47826 -821.15086 1058.9563
6300 528.5277 -5998.64 -22218.937 14985.602 19.889897 34.450313 21.869986 -6913.1361 -7957.4955 -3125.2884 -623.20662 -483.17529 464.17805
6400 541.03125 -2540.9246 -22218.274 14964.427 19.880524 34.434079 21.85968 -510.60994 -2288.202 -4823.9619 -811.19848 1872.7464 -2998.2861
6500 512.59116 5181.7641 -22218.24 14993.235 19.893273 34.456161 21.873698 5487.9885 7118.8185 2938.4853 3340.8896 -2254.4797 -872.96863
6600 499.67401 731.08245 -22221.121 15041.238 19.914481 34.492894 21.897017 -2471.2671 -607.4274 5271.9418 655.4906 -2355.2885 -219.18415
6700 538.42524 -619.13503 -22217.321 14994.076 19.893645 34.456805 21.874107 -2068.8053 -513.26799 724.66817 -3961.3033 -1978.3059 -401.56588
6800 516.98733 -2414.285 -22217.953 14967.612 19.881935 34.436522 21.86123 -2827.0397 412.69154 -4828.5068 -1740.9747 2203.1504 -1270.975
6900 522.96149 -276.2955 -22216.667 15014.252 19.902564 34.472253 21.883914 2995.4689 -2829.7753 -994.58017 2284.463 -709.28869 -495.91171
7000 528.37054 3540.8847 -22216.723 15014.98 19.902886 34.47281 21.884267 2118.3015 3929.8697 4574.4828 2129.0483 -568.56767 471.39583
7100 526.58919 763.14819 -22215.148 15025.977 19.907744 34.481225 21.889609 1034.6882 -944.34639 2199.1028 1066.1039 280.95887 3140.8821
7200 540.94576 845.1498 -22214.682 14988.517 19.891186 34.452547 21.871403 945.35895 787.00295 803.08752 23.129764 2169.3194 1945.6281
7300 522.4765 2603.1583 -22214.361 14998.785 19.895728 34.460412 21.876397 -562.6853 4404.6891 3967.4712 55.205389 1936.7579 -545.39599
7400 561.94736 1702.0207 -22212.742 15062.137 19.9237 34.508862 21.907154 3771.5106 856.1452 478.4063 389.55321 -3846.061 -1788.6009
7500 543.54459 1960.9521 -22214.375 15032.919 19.910809 34.486534 21.892979 2940.9054 1697.2432 1244.7077 -1608.4231 -2648.0416 2209.7118
7600 542.69009 -1838.5071 -22213.939 14994.776 19.893955 34.457341 21.874447 -2652.6983 -2675.0074 -187.81557 2916.3979 651.85396 -376.45057
7700 521.8349 602.12771 -22213.33 14959.358 19.878279 34.43019 21.857211 -2606.878 683.05799 3730.2031 -952.37629 -1399.5576 140.98786
7800 539.20282 511.52254 -22214.433 14978.004 19.886535 34.44449 21.866289 3033.2249 -1017.272 -481.38524 -1321.1931 -583.44103 -2358.2323
7900 541.3174 416.04347 -22215.009 15001.675 19.897006 34.462625 21.877802 1429.2861 1332.6168 -1513.7725 1349.5955 2473.9038 1127.6654
8000 532.23989 1340.1567 -22215.048 15015.825 19.903259 34.473457 21.884678 -207.31747 1696.5471 2531.2404 -1564.0707 -1403.1699 1401.4169
8100 536.15661 692.63867 -22214.801 15001.247 19.896816 34.462298 21.877594 -741.23436 -2378.7941 5197.9445 1152.3806 -6311.1902 -2683.015
8200 555.05091 1587.1647 -22211.816 14994.776 19.893955 34.457341 21.874447 -854.70733 5797.4633 -181.26198 -2811.2027 3526.8579 -291.95679
8300 545.9536 -1395.0941 -22212.468 15000.509 19.89649 34.461733 21.877235 3956.9813 -3840.2395 -4302.0243 703.52745 -2111.082 -1799.8419
8400 545.82983 -961.35984 -22213.523 15006.737 19.899243 34.466501 21.880262 -2481.5086 -1675.1493 1272.5783 591.04751 6423.724 4998.7454
8500 535.12696 -1858.2674 -22214.235 15014.584 19.902711 34.472507 21.884075 736.88435 -8270.6927 1959.0063 283.72815 -5232.6772 -2787.0499
8600 502.82099 -411.37284 -22214.187 14967.294 19.881794 34.436278 21.861076 -251.92717 496.80724 -1478.9986 -2722.6866 1121.3248 -1480.1779
8700 549.5338 1595.7012 -22214.505 14950.992 19.874573 34.423771 21.853136 1921.7165 2243.5931 621.79409 93.297299 1067.7997 -309.53791
8800 559.60501 4148.3604 -22214.951 14998.06 19.895407 34.459857 21.876044 2510.0447 2823.7101 7111.3263 -1101.0892 2236.536 932.37051
8900 522.18475 -442.31582 -22218.324 15019.066 19.904691 34.475937 21.886253 2086.6049 -6241.3455 2827.7931 -1087.4371 -5596.1053 -3049.7915
9000 532.11987 -4157.5276 -22218.999 15028.72 19.908955 34.483322 21.890941 -7410.3629 -597.17749 -4465.0423 1806.9177 -922.11853 -699.22017
9100 515.77083 2480.7761 -22218.02 14969.877 19.882937 34.438258 21.862333 2912.3873 4836.0537 -306.11256 2006.2413 1507.2138 -749.4586
9200 538.37375 5962.5697 -22218.616 14965.67 19.881074 34.435032 21.860285 7869.9797 1616.0167 8401.7126 1994.9004 2060.2657 5237.574
9300 539.34906 2870.5632 -22217.402 15014.947 19.902871 34.472785 21.884251 -3364.3713 4417.0511 7559.0098 1847.0731 -1585.3265 -452.23348
9400 544.71614 -641.99835 -22218.058 14978.991 19.886971 34.445246 21.866769 226.01682 -1411.0156 -740.99629 -3484.9694 -1285.6081 -1833.9071
9500 518.19091 2074.764 -22219.217 14944.824 19.871839 34.419036 21.85013 3953.222 2204.0449 67.025013 -861.11896 -353.61955 -1240.9954
9600 530.64836 -604.36504 -22220.074 15026.167 19.907828 34.48137 21.889701 -1412.8216 -303.43692 -96.836564 -1636.7381 4931.6469 1932.0563
9700 522.60321 -2073.2224 -22220.463 15017.428 19.903967 34.474684 21.885457 -434.31588 -3336.625 -2448.7262 -239.94901 -3244.045 -4055.5805
9800 520.81725 -2793.0511 -22220.274 15015.86 19.903275 34.473484 21.884695 -2126.0399 -4703.1706 -1549.9429 1133.689 -2626.4555 -1210.3145
9900 540.39103 -3178.9469 -22218.638 15002.913 19.897553 34.463573 21.878404 -4439.3547 -2010.772 -3086.7139 -1308.5395 311.77893 3642.6211
10000 526.16689 1122.7987 -22221.428 14930.407 19.865447 34.407965 21.843102 -2484.9171 5988.5074 -135.19425 2511.0162 4420.8806 3935.9153
Loop time of 119.978 on 4 procs for 10000 steps with 1152 atoms
Performance: 7.201 ns/day, 3.333 hours/ns, 83.349 timesteps/s
166.7% CPU use with 2 MPI tasks x 2 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 73.259 | 74.082 | 74.904 | 9.6 | 61.75
Kspace | 20.179 | 20.994 | 21.81 | 17.8 | 17.50
Neigh | 0.0022389 | 0.0023008 | 0.0023627 | 0.1 | 0.00
Comm | 0.8644 | 0.87357 | 0.88274 | 1.0 | 0.73
Output | 0.0034725 | 0.0042772 | 0.0050818 | 1.2 | 0.00
Modify | 23.024 | 23.07 | 23.115 | 1.0 | 19.23
Other | | 0.9518 | | | 0.79
Nlocal: 576 ave 580 max 572 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 5875 ave 5877 max 5873 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 161820 ave 162930 max 160709 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 323639
Ave neighs/atom = 280.937
Neighbor list builds = 1
Dangerous builds = 0