add log files for example run
This commit is contained in:
Axel Kohlmeyer
2
examples/PACKAGES/pimd/para-h2/log.25Feb23.scp.g++.8
Normal file
2
examples/PACKAGES/pimd/para-h2/log.25Feb23.scp.g++.8
Normal file
@ -0,0 +1,2 @@
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LAMMPS (8 Feb 2023)
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Running on 8 partitions of processors
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199
examples/PACKAGES/pimd/para-h2/log.25Feb23.scp.g++.8.0
Normal file
199
examples/PACKAGES/pimd/para-h2/log.25Feb23.scp.g++.8.0
Normal file
@ -0,0 +1,199 @@
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LAMMPS (8 Feb 2023)
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Processor partition = 0
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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variable ibead uloop 32 pad
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variable out_freq string 100
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variable job_name string H2
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units real
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atom_style full
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pair_style table linear 10000
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neighbor 2.0 bin
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neigh_modify every 1 delay 0 check no
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read_data H2.data
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Reading data file ...
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orthogonal box = (0 0 0) to (19.71219 19.71219 19.71219)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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180 atoms
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 0 0
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special bond factors coul: 0 0 0
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0 = max # of 1-2 neighbors
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0 = max # of 1-3 neighbors
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0 = max # of 1-4 neighbors
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1 = max # of special neighbors
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special bonds CPU = 0.000 seconds
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read_data CPU = 0.003 seconds
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pair_coeff 1 * pair.table PAIR_H2
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WARNING: 5852 of 18000 force values in table PAIR_H2 are inconsistent with -dE/dr.
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WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466)
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timestep 0.001
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velocity all create 1.0 1985 rot yes dist gaussian
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fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 25.0 nhc 4
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thermo_style custom step temp pe etotal pzz f_1[1] f_1[2] f_1[3]
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thermo_modify colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
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thermo ${out_freq}
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thermo 100
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#dump dcd all dcd ${out_freq} ${job_name}_${ibead}.dcd
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#restart ${out_freq} ${job_name}_${ibead}.restart1 ${job_name}_${ibead}.restart2
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run 10000
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WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
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Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Fix pimd/nvt -P/(beta^2 * hbar^2) = -2.0510430e-01 (kcal/mol/A^2)
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Neighbor list info ...
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update: every = 1 steps, delay = 0 steps, check = no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 11.55117
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ghost atom cutoff = 11.55117
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binsize = 5.775585, bins = 4 4 4
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair table, perpetual
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attributes: half, newton on
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pair build: half/bin/newton
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stencil: half/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 11.97 | 11.97 | 11.97 Mbytes
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Step Temp PotEng TotEng Pzz espring T_ring virial
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0 1 -50.292986 -49.759421 16.18218 0 2.4190752e-312 4.331435e-14
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100 1.0017926 -50.292812 -49.758291 16.197861 4.265072e-05 0.99622709 -0.027624534
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200 1.0071966 -50.292414 -49.755009 16.235286 0.00017002327 1.0016011 -0.055248299
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300 1.0162913 -50.291757 -49.7495 16.297361 0.00038044032 1.0106453 -0.082873452
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400 1.0292116 -50.290849 -49.741697 16.38451 0.00067129747 1.0234938 -0.11047807
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500 1.046152 -50.289692 -49.731502 16.497053 0.0010393068 1.0403401 -0.13806207
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600 1.0673727 -50.288298 -49.718785 16.634959 0.0014807685 1.0614428 -0.16561253
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700 1.0932075 -50.286675 -49.703378 16.798983 0.0019918311 1.0871342 -0.19314289
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800 1.1240754 -50.284828 -49.68506 16.990234 0.0025687136 1.1178306 -0.22065895
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900 1.1604938 -50.28276 -49.663562 17.210179 0.0032078786 1.1540466 -0.24818038
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1000 1.2030968 -50.280481 -49.638551 17.460167 0.0039061562 1.196413 -0.27572028
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1100 1.2526583 -50.277991 -49.609616 17.742341 0.0046608267 1.2456991 -0.30331246
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1200 1.3101204 -50.275294 -49.576259 18.059364 0.0054696709 1.3028419 -0.33099732
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1300 1.3766308 -50.272386 -49.537864 18.415203 0.0063309999 1.3689828 -0.35880748
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1400 1.4535894 -50.269262 -49.493677 18.814095 0.007243672 1.4455139 -0.38678366
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1500 1.5427084 -50.265919 -49.442783 19.261431 0.0082071044 1.5341378 -0.41499269
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1600 1.6460882 -50.262344 -49.384049 19.763852 0.0092212862 1.6369433 -0.44348166
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1700 1.7663158 -50.25853 -49.316086 20.329991 0.010286796 1.756503 -0.47232409
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1800 1.9065905 -50.254461 -49.237171 20.96974 0.01140483 1.8959983 -0.50158483
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1900 2.0708856 -50.250115 -49.145163 21.696809 0.012577241 2.0593807 -0.53134846
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2000 2.2641571 -50.245477 -49.037402 22.525956 0.013806592 2.2515785 -0.5617101
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2100 2.4926123 -50.240516 -48.910546 23.477847 0.015096239 2.4787644 -0.59276642
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2200 2.7640541 -50.2352 -48.760398 24.577541 0.01645042 2.7486983 -0.62463764
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2300 3.088323 -50.229491 -48.58167 25.856282 0.017874391 3.0711656 -0.65745388
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2400 3.4778567 -50.223344 -48.367681 27.353194 0.01937458 3.4585353 -0.69135912
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2500 3.9483938 -50.216703 -48.109978 29.11873 0.020958791 3.9264583 -0.72652121
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2600 4.5198403 -50.209503 -47.797875 31.215234 0.02263645 4.4947301 -0.76313188
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2700 5.2173107 -50.201663 -47.417889 33.721815 0.024418904 5.1883257 -0.80140558
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2800 6.0723283 -50.193089 -46.953107 36.73757 0.026319777 6.0385931 -0.84159436
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2900 7.1241213 -50.183668 -46.382487 40.38551 0.028355393 7.0845429 -0.88396874
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||||
3000 8.4208727 -50.173266 -45.680183 44.816478 0.030545255 8.3740901 -0.9288431
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3100 10.020649 -50.161717 -44.81505 50.212214 0.032912578 9.9649788 -0.97656436
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3200 11.991558 -50.148837 -43.750561 56.786471 0.035484852 11.924938 -1.0275116
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||||
3300 14.410456 -50.134392 -42.445477 64.781319 0.038294377 14.330398 -1.0821007
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||||
3400 17.359303 -50.11813 -40.855813 74.455919 0.041378722 17.262863 -1.14076
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||||
3500 20.918126 -50.099744 -38.938564 86.068376 0.044780961 20.801915 -1.2039443
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||||
3600 25.153676 -50.078895 -36.657774 99.840861 0.048549564 25.013933 -1.2720773
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||||
3700 30.103431 -50.055212 -33.993075 115.91254 0.052737712 29.93619 -1.3455663
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||||
3800 35.755845 -50.028299 -30.950232 134.28175 0.057401834 35.557201 -1.4247605
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||||
3900 42.029581 -49.997746 -27.572232 154.74519 0.062599126 41.796084 -1.5098692
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4000 48.756702 -49.963159 -23.948289 176.84543 0.06838392 48.485832 -1.6010084
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4100 55.676392 -49.924188 -20.217214 199.84979 0.074802896 55.367079 -1.6980754
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4200 62.445716 -49.880563 -16.561714 222.7783 0.081889414 62.098795 -1.8007866
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||||
4300 68.671023 -49.832118 -13.191664 244.49021 0.089657516 68.289518 -1.9086164
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||||
4400 73.957826 -49.778843 -10.317535 263.82539 0.098096488 73.546949 -2.0208305
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||||
4500 77.969954 -49.7209 -8.1188616 279.77238 0.10716704 77.536788 -2.1364913
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||||
4600 80.483598 -49.658617 -6.7153862 291.6285 0.11680011 80.036467 -2.254524
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||||
4700 81.421471 -49.592506 -6.1488596 299.10183 0.12689894 80.969129 -2.3737378
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||||
4800 80.857888 -49.523204 -6.3802649 302.3328 0.13734453 80.408677 -2.492954
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||||
4900 78.994781 -49.451459 -7.3026086 301.83334 0.14800388 78.555921 -2.6110228
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||||
5000 76.117367 -49.378045 -8.7644823 298.36557 0.15873983 75.694493 -2.7269278
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||||
5100 72.542745 -49.303735 -10.597466 292.79593 0.16942116 72.139729 -2.8398052
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||||
5200 68.573953 -49.22923 -12.640569 285.96472 0.17993138 68.192987 -2.949009
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||||
5300 64.467624 -49.155126 -14.757458 278.59037 0.19017535 64.10947 -3.0540851
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||||
5400 60.41785 -49.081671 -16.844821 271.22804 0.20008281 60.082195 -3.1546148
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||||
5500 56.554431 -49.009666 -18.834201 264.2355 0.20960898 56.24024 -3.250862
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||||
5600 52.95111 -48.938861 -20.686002 257.84121 0.21873248 52.656937 -3.3428291
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||||
5700 49.638794 -48.869827 -22.384304 252.12886 0.22745138 49.363023 -3.4305128
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||||
5800 46.619514 -48.801888 -23.927347 247.13356 0.23577844 46.360517 -3.5141755
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||||
5900 43.878389 -48.73593 -25.323958 242.80111 0.24373625 43.634621 -3.5942967
|
||||
6000 41.392437 -48.671406 -26.585851 239.09246 0.25135296 41.162479 -3.6710953
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||||
6100 39.136252 -48.60798 -27.726246 235.9541 0.25865905 38.918828 -3.7449553
|
||||
6200 37.085195 -48.545774 -28.758412 233.32233 0.26568495 36.879167 -3.8159439
|
||||
6300 35.216896 -48.484909 -29.694407 231.1392 0.27245965 35.021246 -3.884503
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||||
6400 33.511732 -48.42458 -30.543893 229.37842 0.2790099 33.325556 -3.9507385
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||||
6500 31.952789 -48.365385 -31.316496 227.98228 0.2853599 31.775274 -4.0149897
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||||
6600 30.525576 -48.307233 -32.019853 226.91697 0.29153132 30.35599 -4.0774486
|
||||
6700 29.217672 -48.24981 -32.660283 226.16022 0.29754342 29.055351 -4.1382338
|
||||
6800 28.018378 -48.192803 -33.243177 225.69366 0.30341329 27.862721 -4.1974677
|
||||
6900 26.918418 -48.136622 -33.773896 225.48194 0.30915615 26.768871 -4.2553485
|
||||
7000 25.909681 -48.08096 -34.256461 225.51257 0.31478562 25.765738 -4.311968
|
||||
7100 24.985015 -48.025534 -34.694405 225.77479 0.32031392 24.84621 -4.3675242
|
||||
7200 24.138072 -47.970746 -35.091516 226.24048 0.32575216 24.003972 -4.4219335
|
||||
7300 23.36317 -47.916089 -35.450319 226.90757 0.33111051 23.233375 -4.4754578
|
||||
7400 22.655198 -47.861976 -35.773956 227.75054 0.33639834 22.529336 -4.5280134
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||||
7500 22.009532 -47.808135 -36.064618 228.76407 0.34162439 21.887257 -4.5797622
|
||||
7600 21.421974 -47.754508 -36.324492 229.93785 0.34679689 21.302963 -4.6307739
|
||||
7700 20.888691 -47.700827 -36.555352 231.26801 0.35192361 20.772643 -4.6812057
|
||||
7800 20.406177 -47.64705 -36.759028 232.73618 0.35701201 20.292809 -4.7306795
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7900 19.971205 -47.593833 -36.937897 234.33449 0.36206923 19.860254 -4.7798815
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8000 19.580795 -47.540435 -37.092808 236.06384 0.36710221 19.472013 -4.8285632
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8100 19.232176 -47.487281 -37.225665 237.90655 0.37211768 19.125331 -4.8768578
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||||
8200 18.922755 -47.4341 -37.33758 239.86116 0.37712221 18.817628 -4.9247735
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||||
8300 18.650078 -47.380856 -37.429827 241.92202 0.38212226 18.546466 -4.972363
|
||||
8400 18.4118 -47.327508 -37.503616 244.08393 0.38712418 18.309512 -5.0196756
|
||||
8500 18.205651 -47.273789 -37.559891 246.34742 0.3921342 18.104508 -5.06671
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||||
8600 18.029398 -47.219424 -37.599568 248.71065 0.39715848 17.929235 -5.1133124
|
||||
8700 17.880815 -47.165549 -37.624972 251.14475 0.4022031 17.781477 -5.1600447
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||||
8800 17.757645 -47.110958 -37.636101 253.66312 0.40727406 17.658991 -5.2066259
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||||
8900 17.657573 -47.056554 -37.635091 256.25454 0.41237724 17.559475 -5.2531731
|
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9000 17.578197 -47.001835 -37.622724 258.91696 0.41751847 17.48054 -5.2996769
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9100 17.517006 -46.946535 -37.600073 261.64727 0.42270345 17.41969 -5.3462575
|
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9200 17.471368 -46.890625 -37.568515 264.44427 0.42793776 17.374305 -5.3925966
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9300 17.438519 -46.834765 -37.530181 267.28872 0.43322691 17.341639 -5.4391596
|
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9400 17.415579 -46.778464 -37.486121 270.18178 0.43857628 17.318826 -5.485798
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||||
9500 17.399563 -46.721685 -37.437887 273.11812 0.44399119 17.302899 -5.5325337
|
||||
9600 17.387425 -46.664405 -37.387083 276.08982 0.44947693 17.290829 -5.5793912
|
||||
9700 17.376109 -46.606364 -37.335081 279.09236 0.45503878 17.279575 -5.6264788
|
||||
9800 17.362615 -46.547755 -37.283671 282.11747 0.46068208 17.266156 -5.6736623
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9900 17.344087 -46.488783 -37.234585 285.15699 0.46641232 17.247731 -5.7209993
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10000 17.317913 -46.42918 -37.188947 288.20641 0.4722352 17.221703 -5.7685405
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Loop time of 14.691 on 1 procs for 10000 steps with 180 atoms
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|
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Performance: 0.059 ns/day, 408.083 hours/ns, 680.689 timesteps/s, 122.524 katom-step/s
|
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96.5% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 3.0453 | 3.0453 | 3.0453 | 0.0 | 20.73
|
||||
Bond | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.01
|
||||
Neigh | 6.6815 | 6.6815 | 6.6815 | 0.0 | 45.48
|
||||
Comm | 0.55477 | 0.55477 | 0.55477 | 0.0 | 3.78
|
||||
Output | 0.0028885 | 0.0028885 | 0.0028885 | 0.0 | 0.02
|
||||
Modify | 4.3341 | 4.3341 | 4.3341 | 0.0 | 29.50
|
||||
Other | | 0.07136 | | | 0.49
|
||||
|
||||
Nlocal: 180 ave 180 max 180 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1510 ave 1510 max 1510 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 13729 ave 13729 max 13729 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13729
|
||||
Ave neighs/atom = 76.272222
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 10000
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:14
|
||||
197
examples/PACKAGES/pimd/para-h2/log.25Feb23.scp.g++.8.1
Normal file
197
examples/PACKAGES/pimd/para-h2/log.25Feb23.scp.g++.8.1
Normal file
@ -0,0 +1,197 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
Processor partition = 1
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
variable ibead uloop 32 pad
|
||||
variable out_freq string 100
|
||||
variable job_name string H2
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
pair_style table linear 10000
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify every 1 delay 0 check no
|
||||
|
||||
read_data H2.data
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (19.71219 19.71219 19.71219)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
180 atoms
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
read_data CPU = 0.003 seconds
|
||||
|
||||
pair_coeff 1 * pair.table PAIR_H2
|
||||
WARNING: 5852 of 18000 force values in table PAIR_H2 are inconsistent with -dE/dr.
|
||||
WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466)
|
||||
|
||||
timestep 0.001
|
||||
|
||||
velocity all create 1.0 1985 rot yes dist gaussian
|
||||
|
||||
fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 25.0 nhc 4
|
||||
|
||||
thermo_style custom step temp pe etotal pzz f_1[1] f_1[2] f_1[3]
|
||||
thermo_modify colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
|
||||
thermo ${out_freq}
|
||||
thermo 100
|
||||
|
||||
#dump dcd all dcd ${out_freq} ${job_name}_${ibead}.dcd
|
||||
|
||||
#restart ${out_freq} ${job_name}_${ibead}.restart1 ${job_name}_${ibead}.restart2
|
||||
|
||||
run 10000
|
||||
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 11.55117
|
||||
ghost atom cutoff = 11.55117
|
||||
binsize = 5.775585, bins = 4 4 4
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair table, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 11.97 | 11.97 | 11.97 Mbytes
|
||||
Step Temp PotEng TotEng Pzz espring T_ring virial
|
||||
0 1 -50.292986 -49.759421 16.18218 0 0 4.331435e-14
|
||||
100 1.0008585 -50.292908 -49.758885 16.189586 7.3078196e-06 4.6642574 -0.013945396
|
||||
200 1.0034473 -50.292787 -49.757382 16.20341 2.9015288e-05 4.6763219 -0.027851725
|
||||
300 1.0078065 -50.292593 -49.754863 16.225711 6.4500006e-05 4.6966366 -0.041662754
|
||||
400 1.0140035 -50.29233 -49.751293 16.257176 0.00011280318 4.7255165 -0.055352542
|
||||
500 1.022135 -50.292004 -49.746629 16.297097 0.000172727 4.7634112 -0.068879202
|
||||
600 1.0323282 -50.291621 -49.740807 16.346105 0.00024293886 4.810914 -0.082221014
|
||||
700 1.044744 -50.291188 -49.733749 16.404167 0.00032206529 4.8687751 -0.095360512
|
||||
800 1.0595808 -50.290712 -49.725357 16.471712 0.00040876559 4.9379182 -0.10826526
|
||||
900 1.0770788 -50.290199 -49.715507 16.549069 0.00050178229 5.0194635 -0.1209272
|
||||
1000 1.0975268 -50.289655 -49.704053 16.636751 0.00059997025 5.1147563 -0.13335203
|
||||
1100 1.1212697 -50.289087 -49.690817 16.735749 0.00070230922 5.2254045 -0.14552504
|
||||
1200 1.1487191 -50.288499 -49.675582 16.846901 0.00080790454 5.3533259 -0.15745048
|
||||
1300 1.1803661 -50.287894 -49.658092 16.971484 0.00091598038 5.5008089 -0.16912662
|
||||
1400 1.2167975 -50.287272 -49.638032 17.111786 0.001025869 5.6705884 -0.18056175
|
||||
1500 1.2587169 -50.286644 -49.615037 17.26922 0.0011369979 5.8659438 -0.19176702
|
||||
1600 1.3069713 -50.286008 -49.588654 17.446637 0.0012488773 6.0908216 -0.20274823
|
||||
1700 1.3625842 -50.285365 -49.558338 17.646978 0.0013610874 6.349992 -0.21351296
|
||||
1800 1.4267987 -50.284719 -49.523429 17.874056 0.0014732674 6.6492481 -0.2240754
|
||||
1900 1.5011316 -50.284073 -49.483122 18.132347 0.0015851058 6.9956586 -0.23443788
|
||||
2000 1.5874426 -50.283426 -49.436422 18.428012 0.0016963317 7.3978897 -0.24461477
|
||||
2100 1.6880217 -50.282783 -49.382113 18.767914 0.0018067084 7.866614 -0.25461336
|
||||
2200 1.805701 -50.282144 -49.318685 19.160875 0.0019160281 8.4150298 -0.26443254
|
||||
2300 1.9439951 -50.281509 -49.244262 19.617751 0.0020241086 9.0595157 -0.27408815
|
||||
2400 2.1072772 -50.280879 -49.15651 20.152728 0.0021307926 9.8204522 -0.28357876
|
||||
2500 2.3009976 -50.28026 -49.052528 20.78256 0.0022359485 10.723239 -0.29290505
|
||||
2600 2.5319494 -50.279651 -48.928691 21.528586 0.0023394759 11.799534 -0.30206821
|
||||
2700 2.8085834 -50.279048 -48.780486 22.417919 0.0024413142 13.088719 -0.31106836
|
||||
2800 3.1413661 -50.278457 -48.602334 23.483643 0.0025414581 14.639572 -0.31990395
|
||||
2900 3.5431594 -50.277876 -48.38737 24.766603 0.0026399801 16.512032 -0.32855403
|
||||
3000 4.029577 -50.277305 -48.127264 26.316279 0.0027370628 18.778862 -0.33702346
|
||||
3100 4.6192292 -50.276739 -47.81208 28.192254 0.0028330445 21.526793 -0.3452905
|
||||
3200 5.333716 -50.276174 -47.43029 30.464107 0.0029284791 24.856485 -0.35332773
|
||||
3300 6.1971481 -50.275605 -46.969024 33.208128 0.0030242128 28.8803 -0.36114465
|
||||
3400 7.2349012 -50.27502 -46.41473 36.506582 0.0031214781 33.716495 -0.36868512
|
||||
3500 8.4712457 -50.274401 -45.754441 40.437918 0.0032219998 39.478178 -0.37595678
|
||||
3600 9.9255066 -50.273728 -44.977825 45.065017 0.0033281047 46.255407 -0.38292345
|
||||
3700 11.606561 -50.27297 -44.080116 50.41841 0.0034428151 54.089554 -0.38955061
|
||||
3800 13.505865 -50.272095 -43.065838 56.472981 0.0035698989 62.940797 -0.39583139
|
||||
3900 15.589837 -50.271059 -41.952868 63.125206 0.0037138374 72.652639 -0.40173444
|
||||
4000 17.793286 -50.26982 -40.775945 70.171007 0.0038796665 82.921278 -0.40724146
|
||||
4100 20.016352 -50.26833 -39.588305 77.297059 0.0040726574 93.281337 -0.350557
|
||||
4200 22.127692 -50.266548 -38.459986 84.091411 0.0042978175 103.12072 -0.42427987
|
||||
4300 23.975875 -50.264442 -37.471754 90.07826 0.0045592402 111.73373 -0.44332019
|
||||
4400 25.408871 -50.262001 -36.704717 94.780152 0.0048593802 118.41186 -0.4712594
|
||||
4500 26.298516 -50.259233 -36.227265 97.796601 0.0051983826 122.55783 -0.48751932
|
||||
4600 26.564146 -50.256176 -36.082477 98.874143 0.0055736202 123.79574 -0.50751557
|
||||
4700 26.188683 -50.252888 -36.279523 97.96053 0.0059795748 122.04598 -0.53463961
|
||||
4800 25.22218 -50.249455 -36.791783 95.211762 0.0064081371 117.54183 -0.56057187
|
||||
4900 23.771743 -50.245971 -37.562201 90.960801 0.0068493041 110.78242 -0.58649549
|
||||
5000 21.981009 -50.242542 -38.514245 85.651619 0.0072921623 102.43714 -0.58569676
|
||||
5100 20.005118 -50.239262 -39.565231 79.762203 0.0077259803 93.228984 -0.58814947
|
||||
5200 17.987555 -50.236217 -40.638687 73.732022 0.0081412203 83.826622 -0.64456631
|
||||
5300 16.043551 -50.23346 -41.673183 67.91308 0.0085303062 74.767062 -0.66253179
|
||||
5400 14.252123 -50.231042 -42.626609 62.542995 0.0088880521 66.418547 -0.67647833
|
||||
5500 12.656267 -50.228973 -43.476032 57.750687 0.0092117291 58.981452 -0.69035428
|
||||
5600 11.269006 -50.227253 -44.214506 53.573237 0.0095008225 52.516458 -0.70182381
|
||||
5700 10.082247 -50.225863 -44.846329 49.983875 0.0097565822 46.985857 -0.71107461
|
||||
5800 9.075711 -50.224777 -45.382295 46.920816 0.0099814848 42.295142 -0.72796918
|
||||
5900 8.2241323 -50.223954 -45.835845 44.308503 0.010178713 38.326566 -0.7341011
|
||||
6000 7.5020778 -50.223364 -46.220518 42.071534 0.010351726 34.961607 -0.73860614
|
||||
6100 6.8865776 -50.222972 -46.548535 40.142111 0.010503944 32.093218 -0.74169302
|
||||
6200 6.3581625 -50.222743 -46.83025 38.464555 0.010638555 29.630669 -0.74355815
|
||||
6300 5.9009471 -50.222651 -47.074112 36.993223 0.010758413 27.499927 -0.72351831
|
||||
6400 5.5022478 -50.222668 -47.286861 35.692229 0.010866003 25.641886 -0.72491142
|
||||
6500 5.1520445 -50.222775 -47.473825 34.533075 0.010963451 24.009849 -0.72550196
|
||||
6600 4.842444 -50.222956 -47.639197 33.493966 0.011052555 22.567032 -0.72539576
|
||||
6700 4.5672154 -50.223194 -47.786287 32.557859 0.011134828 21.284396 -0.72468094
|
||||
6800 4.3214112 -50.22348 -47.917726 31.710288 0.011211542 20.138885 -0.69977477
|
||||
6900 4.1010719 -50.223805 -48.035616 30.941022 0.011283771 19.112047 -0.6977173
|
||||
7000 3.9029992 -50.224161 -48.141657 30.240625 0.011352422 18.188977 -0.69521625
|
||||
7100 3.7245829 -50.22454 -48.237233 29.602229 0.011418274 17.357512 -0.69232721
|
||||
7200 3.5636708 -50.224941 -48.323491 29.019374 0.011482 16.60762 -0.68909561
|
||||
7300 3.4184697 -50.225359 -48.401383 28.487117 0.011544187 15.930946 -0.68553322
|
||||
7400 3.2874703 -50.225791 -48.471712 28.00136 0.011605358 15.320455 -0.68167743
|
||||
7500 3.1693898 -50.226236 -48.53516 27.5579 0.01166598 14.77017 -0.67389187
|
||||
7600 3.0631284 -50.226689 -48.592311 27.15399 0.011726479 14.274964 -0.66987688
|
||||
7700 2.9677349 -50.227151 -48.643671 26.786563 0.011787244 13.830406 -0.66561073
|
||||
7800 2.8823804 -50.227616 -48.689679 26.453373 0.011848631 13.432632 -0.66110134
|
||||
7900 2.8063371 -50.228091 -48.730728 26.151709 0.011910973 13.078251 -0.65637083
|
||||
8000 2.7389612 -50.228567 -48.767153 25.879876 0.011974573 12.764262 -0.65142182
|
||||
8100 2.6796793 -50.229048 -48.799265 25.636155 0.01203971 12.487993 -0.64626697
|
||||
8200 2.6279769 -50.229528 -48.827332 25.418653 0.012106636 12.247046 -0.64092634
|
||||
8300 2.583388 -50.230009 -48.851603 25.225967 0.012175578 12.039251 -0.63576886
|
||||
8400 2.5454874 -50.230488 -48.872305 25.056681 0.012246734 11.862624 -0.63004687
|
||||
8500 2.5138825 -50.230965 -48.889645 24.909342 0.012320275 11.715337 -0.62413585
|
||||
8600 2.4882074 -50.231439 -48.903818 24.782526 0.012396346 11.595685 -0.65229004
|
||||
8700 2.468117 -50.231904 -48.915003 24.674923 0.012475068 11.502059 -0.64624002
|
||||
8800 2.4532823 -50.232364 -48.923378 24.585268 0.012556541 11.432925 -0.6399876
|
||||
8900 2.4433865 -50.232811 -48.929106 24.512562 0.012640854 11.386808 -0.63354
|
||||
9000 2.4381226 -50.233249 -48.932352 24.45498 0.012728083 11.362277 -0.62690844
|
||||
9100 2.4371917 -50.233668 -48.933268 24.411953 0.012818306 11.357939 -0.62009589
|
||||
9200 2.4403031 -50.234074 -48.932014 24.381442 0.012911605 11.372438 -0.61311776
|
||||
9300 2.4471754 -50.234458 -48.928731 24.362769 0.013008072 11.404465 -0.60599097
|
||||
9400 2.4575396 -50.234822 -48.923565 24.354135 0.013107819 11.452765 -0.60061336
|
||||
9500 2.4711435 -50.235157 -48.916642 24.354998 0.013210974 11.516163 -0.59323525
|
||||
9600 2.4877569 -50.235465 -48.908085 24.363855 0.013317688 11.593585 -0.58576008
|
||||
9700 2.5071778 -50.235743 -48.898 24.380012 0.013428136 11.684092 -0.57821051
|
||||
9800 2.5292388 -50.235983 -48.886469 24.402788 0.013542514 11.786902 -0.57061067
|
||||
9900 2.5538131 -50.236185 -48.873559 24.431609 0.013661041 11.901424 -0.56299206
|
||||
10000 2.5808184 -50.236346 -48.859312 24.466316 0.013783954 12.027276 -0.55538687
|
||||
Loop time of 14.691 on 1 procs for 10000 steps with 180 atoms
|
||||
|
||||
Performance: 0.059 ns/day, 408.083 hours/ns, 680.690 timesteps/s, 122.524 katom-step/s
|
||||
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.8924 | 2.8924 | 2.8924 | 0.0 | 19.69
|
||||
Bond | 0.00092288 | 0.00092288 | 0.00092288 | 0.0 | 0.01
|
||||
Neigh | 6.5718 | 6.5718 | 6.5718 | 0.0 | 44.73
|
||||
Comm | 0.55162 | 0.55162 | 0.55162 | 0.0 | 3.75
|
||||
Output | 0.0029431 | 0.0029431 | 0.0029431 | 0.0 | 0.02
|
||||
Modify | 4.6104 | 4.6104 | 4.6104 | 0.0 | 31.38
|
||||
Other | | 0.06102 | | | 0.42
|
||||
|
||||
Nlocal: 180 ave 180 max 180 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1510 ave 1510 max 1510 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 13680 ave 13680 max 13680 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13680
|
||||
Ave neighs/atom = 76
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 10000
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:14
|
||||
197
examples/PACKAGES/pimd/para-h2/log.25Feb23.scp.g++.8.2
Normal file
197
examples/PACKAGES/pimd/para-h2/log.25Feb23.scp.g++.8.2
Normal file
@ -0,0 +1,197 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
Processor partition = 2
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
variable ibead uloop 32 pad
|
||||
variable out_freq string 100
|
||||
variable job_name string H2
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
pair_style table linear 10000
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify every 1 delay 0 check no
|
||||
|
||||
read_data H2.data
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (19.71219 19.71219 19.71219)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
180 atoms
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
read_data CPU = 0.003 seconds
|
||||
|
||||
pair_coeff 1 * pair.table PAIR_H2
|
||||
WARNING: 5852 of 18000 force values in table PAIR_H2 are inconsistent with -dE/dr.
|
||||
WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466)
|
||||
|
||||
timestep 0.001
|
||||
|
||||
velocity all create 1.0 1985 rot yes dist gaussian
|
||||
|
||||
fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 25.0 nhc 4
|
||||
|
||||
thermo_style custom step temp pe etotal pzz f_1[1] f_1[2] f_1[3]
|
||||
thermo_modify colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
|
||||
thermo ${out_freq}
|
||||
thermo 100
|
||||
|
||||
#dump dcd all dcd ${out_freq} ${job_name}_${ibead}.dcd
|
||||
|
||||
#restart ${out_freq} ${job_name}_${ibead}.restart1 ${job_name}_${ibead}.restart2
|
||||
|
||||
run 10000
|
||||
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 11.55117
|
||||
ghost atom cutoff = 11.55117
|
||||
binsize = 5.775585, bins = 4 4 4
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair table, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 11.97 | 11.97 | 11.97 Mbytes
|
||||
Step Temp PotEng TotEng Pzz espring T_ring virial
|
||||
0 1 -50.292986 -49.759421 16.18218 0 0 4.331435e-14
|
||||
100 1.0008585 -50.292972 -49.758949 16.185544 6.2619058e-07 4.6642574 -0.0025876701
|
||||
200 1.0034473 -50.292959 -49.757555 16.193637 2.4778684e-06 4.6763219 -0.0051513312
|
||||
300 1.0078065 -50.292946 -49.755216 16.20654 5.4785827e-06 4.6966366 -0.0076677455
|
||||
400 1.0140035 -50.292935 -49.751898 16.224472 9.5136721e-06 4.7255165 -0.010116117
|
||||
500 1.022135 -50.292924 -49.747548 16.247769 1.4445387e-05 4.7634112 -0.012478816
|
||||
600 1.0323281 -50.292913 -49.742099 16.276857 2.0128019e-05 4.810914 -0.014741354
|
||||
700 1.044744 -50.292903 -49.735464 16.312269 2.6420278e-05 4.868775 -0.01689316
|
||||
800 1.0595807 -50.292893 -49.727538 16.354636 3.3193675e-05 4.9379181 -0.018925599
|
||||
900 1.0770788 -50.292883 -49.718191 16.404759 4.0337059e-05 5.0194633 -0.020834008
|
||||
1000 1.0975267 -50.292873 -49.707271 16.463535 4.7758112e-05 5.114756 -0.022615739
|
||||
1100 1.1212696 -50.292864 -49.694594 16.532005 5.5382858e-05 5.2254042 -0.024272115
|
||||
1200 1.1487191 -50.292855 -49.679939 16.611504 6.3154057e-05 5.3533255 -0.025805429
|
||||
1300 1.180366 -50.292847 -49.663045 16.703525 7.1029151e-05 5.5008084 -0.027221135
|
||||
1400 1.2167974 -50.292839 -49.643599 16.809904 7.8978147e-05 5.6705878 -0.028525093
|
||||
1500 1.2587168 -50.292831 -49.621224 16.932872 8.6981686e-05 5.8659431 -0.029723588
|
||||
1600 1.3069711 -50.292824 -49.59547 17.075101 9.5029394e-05 6.0908207 -0.030823313
|
||||
1700 1.362584 -50.292817 -49.56579 17.239763 0.00010311856 6.3499909 -0.031831844
|
||||
1800 1.4267984 -50.29281 -49.53152 17.430752 0.00011125314 6.6492468 -0.032756757
|
||||
1900 1.5011313 -50.292803 -49.491852 17.652797 0.00011944307 6.995657 -0.033606551
|
||||
2000 1.5874422 -50.292796 -49.445792 17.911722 0.00012770381 7.3978879 -0.034390022
|
||||
2100 1.6880212 -50.292789 -49.39212 18.214723 0.00013605623 7.866612 -0.035116463
|
||||
2200 1.8057005 -50.292782 -49.329324 18.570726 0.00014452669 8.4150275 -0.035795677
|
||||
2300 1.9439945 -50.292774 -49.255527 18.990774 0.00015314733 9.0595131 -0.036438481
|
||||
2400 2.1072765 -50.292765 -49.168396 19.488686 0.00016195668 9.8204493 -0.037057048
|
||||
2500 2.3009969 -50.292755 -49.065024 20.081627 0.00017100046 10.723236 -0.037663926
|
||||
2600 2.5319487 -50.292742 -48.941783 20.791154 0.00018033268 11.799531 -0.038274916
|
||||
2700 2.8085828 -50.292725 -48.794164 21.644055 0.00019001711 13.088716 -0.038907942
|
||||
2800 3.1413656 -50.292704 -48.616581 22.673549 0.00020012896 14.63957 -0.039579122
|
||||
2900 3.5431592 -50.292679 -48.402173 23.920341 0.00021075711 16.512031 -0.040310879
|
||||
3000 4.0295773 -50.292645 -48.142604 25.434299 0.00022200654 18.778864 -0.041129941
|
||||
3100 4.6192303 -50.292603 -47.827943 27.274622 0.00023400135 21.526798 -0.042063049
|
||||
3200 5.3337183 -50.292548 -47.446663 29.510189 0.00024688797 24.856495 -0.043138944
|
||||
3300 6.1971521 -50.292476 -46.985893 32.218076 0.00026083874 28.880319 -0.044388363
|
||||
3400 7.2349077 -50.292383 -46.432089 35.479408 0.00027605543 33.716526 -0.04584988
|
||||
3500 8.4712558 -50.292263 -45.772298 39.371841 0.00029277252 39.478225 -0.04755723
|
||||
3600 9.9255215 -50.292106 -44.996195 43.95768 0.00031125948 46.255476 -0.04955234
|
||||
3700 11.606583 -50.291907 -44.099041 49.265647 0.00033182131 54.089653 -0.051868152
|
||||
3800 13.505895 -50.291653 -43.08538 55.269674 0.00035479603 62.940934 -0.060893692
|
||||
3900 15.589876 -50.291332 -41.973119 61.864426 0.00038054772 72.652823 -0.064129637
|
||||
4000 17.793337 -50.290932 -40.79703 68.843904 0.00040945342 82.921517 -0.070448746
|
||||
4100 20.016417 -50.290444 -39.610385 75.893194 0.0004418827 93.281639 -0.087116518
|
||||
4200 22.127771 -50.289857 -38.483253 82.59793 0.00047816979 103.12109 -0.097527157
|
||||
4300 23.975968 -50.289169 -37.496432 88.481352 0.00051857989 111.73416 -0.10722194
|
||||
4400 25.408977 -50.288385 -36.731045 93.065749 0.00056327427 118.41235 -0.11892611
|
||||
4500 26.298632 -50.287506 -36.255477 95.950674 0.0006122807 122.55837 -0.1303584
|
||||
4600 26.564268 -50.286547 -36.112784 96.88563 0.00066547749 123.79631 -0.14166752
|
||||
4700 26.188807 -50.285529 -36.312099 95.820823 0.00072259756 122.04656 -0.15261419
|
||||
4800 25.222299 -50.284475 -36.826739 92.916226 0.00078325554 117.54238 -0.16209083
|
||||
4900 23.771855 -50.283413 -37.599583 88.509238 0.00084699472 110.78294 -0.17260047
|
||||
5000 21.98111 -50.282357 -38.554006 83.049726 0.00091334478 102.43761 -0.18258656
|
||||
5100 20.005206 -50.281326 -39.607248 77.020285 0.0009818775 93.229392 -0.17186696
|
||||
5200 17.987631 -50.28033 -40.68276 70.86497 0.0010522474 83.826973 -0.18260146
|
||||
5300 16.043616 -50.279377 -41.719065 64.938011 0.0011242079 74.767366 -0.18655435
|
||||
5400 14.252181 -50.278457 -42.673992 59.48099 0.0011976018 66.41882 -0.20222138
|
||||
5500 12.656323 -50.277568 -43.524597 54.622777 0.0012723319 58.981714 -0.21168712
|
||||
5600 11.269064 -50.276696 -44.263917 50.401002 0.0013483229 52.516731 -0.20187998
|
||||
5700 10.082312 -50.275828 -44.896259 46.788408 0.0014254889 46.986161 -0.22324171
|
||||
5800 9.0757866 -50.274951 -45.432429 43.722025 0.0015037137 42.295494 -0.23860695
|
||||
5900 8.2242212 -50.274058 -45.885902 41.123761 0.0015828465 38.326981 -0.25414759
|
||||
6000 7.5021821 -50.273138 -46.270236 38.916656 0.0016627103 34.962093 -0.26976048
|
||||
6100 6.8866987 -50.272182 -46.597681 37.031655 0.0017431162 32.093783 -0.28539248
|
||||
6200 6.3583012 -50.27119 -46.878623 35.410368 0.0018238791 29.631315 -0.30095674
|
||||
6300 5.9011035 -50.270159 -47.121537 34.005676 0.0019048302 27.500656 -0.31640935
|
||||
6400 5.502422 -50.269086 -47.333186 32.779933 0.0019858256 25.642698 -0.33171137
|
||||
6500 5.1522361 -50.267972 -47.518919 31.703747 0.0020667509 24.010742 -0.34682514
|
||||
6600 4.8426527 -50.266817 -47.682947 30.753955 0.0021475225 22.568004 -0.36173006
|
||||
6700 4.5674405 -50.265625 -47.828599 29.911814 0.0022280866 21.285445 -0.37640709
|
||||
6800 4.3216522 -50.264395 -47.958513 29.163452 0.0023084174 20.140008 -0.39085666
|
||||
6900 4.1013282 -50.26313 -48.074805 28.496518 0.0023885139 19.113242 -0.40506248
|
||||
7000 3.9032702 -50.261831 -48.179183 27.90194 0.0024683969 18.19024 -0.41901469
|
||||
7100 3.724868 -50.2605 -48.273041 27.371896 0.0025481062 17.35884 -0.43272933
|
||||
7200 3.5639695 -50.259138 -48.357529 26.89966 0.0026276974 16.609012 -0.44620638
|
||||
7300 3.4187816 -50.257743 -48.433601 26.480439 0.0027072396 15.932399 -0.45945212
|
||||
7400 3.2877948 -50.256318 -48.502066 26.109145 0.0027868133 15.321967 -0.47246434
|
||||
7500 3.1697267 -50.254865 -48.56361 25.781971 0.0028665077 14.77174 -0.48526006
|
||||
7600 3.0634774 -50.25338 -48.618816 25.495767 0.0029464195 14.276591 -0.49784679
|
||||
7700 2.9680959 -50.251868 -48.668196 25.247434 0.0030266508 13.832088 -0.51022378
|
||||
7800 2.8827533 -50.250324 -48.712188 25.034584 0.0031073072 13.43437 -0.52242006
|
||||
7900 2.8067218 -50.248752 -48.751183 24.854648 0.0031884966 13.080044 -0.53441576
|
||||
8000 2.739358 -50.247146 -48.78552 24.705902 0.0032703269 12.766111 -0.54625728
|
||||
8100 2.6800884 -50.245512 -48.815511 24.586269 0.003352905 12.4899 -0.55792685
|
||||
8200 2.6283988 -50.243847 -48.841426 24.493934 0.0034363346 12.249013 -0.56944906
|
||||
8300 2.5838233 -50.242148 -48.86351 24.42802 0.0035207151 12.041279 -0.58082697
|
||||
8400 2.5459368 -50.240416 -48.881994 24.386467 0.0036061405 11.864719 -0.59207404
|
||||
8500 2.5143471 -50.23866 -48.897093 24.367425 0.0036926982 11.717503 -0.6031939
|
||||
8600 2.4886884 -50.236867 -48.90899 24.370737 0.0037804687 11.597926 -0.61420631
|
||||
8700 2.4686158 -50.235045 -48.917878 24.393872 0.003869526 11.504383 -0.62511248
|
||||
8800 2.4538005 -50.233192 -48.92393 24.436221 0.0039599381 11.43534 -0.63592614
|
||||
8900 2.4439261 -50.231311 -48.927318 24.495987 0.0040517678 11.389323 -0.64665221
|
||||
9000 2.4386859 -50.229399 -48.928202 24.571919 0.0041450744 11.364902 -0.65730127
|
||||
9100 2.4377812 -50.227462 -48.926747 24.662499 0.0042399143 11.360686 -0.66787619
|
||||
9200 2.4409216 -50.225498 -48.923108 24.766278 0.0043363422 11.375321 -0.67839903
|
||||
9300 2.447826 -50.223507 -48.917432 24.882071 0.0044344105 11.407497 -0.68886647
|
||||
9400 2.4582258 -50.22149 -48.909866 25.008577 0.0045341695 11.455963 -0.69927895
|
||||
9500 2.471869 -50.219451 -48.900548 25.143849 0.0046356651 11.519544 -0.70966102
|
||||
9600 2.4885255 -50.217386 -48.889596 25.286999 0.004738938 11.597167 -0.6940583
|
||||
9700 2.5079938 -50.215302 -48.877125 25.436871 0.0048440213 11.687895 -0.70437543
|
||||
9800 2.5301066 -50.213198 -48.863222 25.59205 0.0049509399 11.790946 -0.71464807
|
||||
9900 2.5547371 -50.211072 -48.847954 25.752316 0.0050597095 11.90573 -0.72487926
|
||||
10000 2.5818031 -50.208928 -48.831368 25.916904 0.0051703368 12.031865 -0.73506701
|
||||
Loop time of 14.691 on 1 procs for 10000 steps with 180 atoms
|
||||
|
||||
Performance: 0.059 ns/day, 408.083 hours/ns, 680.690 timesteps/s, 122.524 katom-step/s
|
||||
96.6% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.9104 | 2.9104 | 2.9104 | 0.0 | 19.81
|
||||
Bond | 0.00098079 | 0.00098079 | 0.00098079 | 0.0 | 0.01
|
||||
Neigh | 6.6139 | 6.6139 | 6.6139 | 0.0 | 45.02
|
||||
Comm | 0.55394 | 0.55394 | 0.55394 | 0.0 | 3.77
|
||||
Output | 0.0030074 | 0.0030074 | 0.0030074 | 0.0 | 0.02
|
||||
Modify | 4.5374 | 4.5374 | 4.5374 | 0.0 | 30.89
|
||||
Other | | 0.07132 | | | 0.49
|
||||
|
||||
Nlocal: 180 ave 180 max 180 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1510 ave 1510 max 1510 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 13680 ave 13680 max 13680 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13680
|
||||
Ave neighs/atom = 76
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 10000
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:14
|
||||
197
examples/PACKAGES/pimd/para-h2/log.25Feb23.scp.g++.8.3
Normal file
197
examples/PACKAGES/pimd/para-h2/log.25Feb23.scp.g++.8.3
Normal file
@ -0,0 +1,197 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
Processor partition = 3
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
variable ibead uloop 32 pad
|
||||
variable out_freq string 100
|
||||
variable job_name string H2
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
pair_style table linear 10000
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify every 1 delay 0 check no
|
||||
|
||||
read_data H2.data
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (19.71219 19.71219 19.71219)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
180 atoms
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
read_data CPU = 0.003 seconds
|
||||
|
||||
pair_coeff 1 * pair.table PAIR_H2
|
||||
WARNING: 5852 of 18000 force values in table PAIR_H2 are inconsistent with -dE/dr.
|
||||
WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466)
|
||||
|
||||
timestep 0.001
|
||||
|
||||
velocity all create 1.0 1985 rot yes dist gaussian
|
||||
|
||||
fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 25.0 nhc 4
|
||||
|
||||
thermo_style custom step temp pe etotal pzz f_1[1] f_1[2] f_1[3]
|
||||
thermo_modify colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
|
||||
thermo ${out_freq}
|
||||
thermo 100
|
||||
|
||||
#dump dcd all dcd ${out_freq} ${job_name}_${ibead}.dcd
|
||||
|
||||
#restart ${out_freq} ${job_name}_${ibead}.restart1 ${job_name}_${ibead}.restart2
|
||||
|
||||
run 10000
|
||||
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 11.55117
|
||||
ghost atom cutoff = 11.55117
|
||||
binsize = 5.775585, bins = 4 4 4
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair table, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 11.97 | 11.97 | 11.97 Mbytes
|
||||
Step Temp PotEng TotEng Pzz espring T_ring virial
|
||||
0 1 -50.292986 -49.759421 16.18218 0 0 4.331435e-14
|
||||
100 0.99799183 -50.292972 -49.760479 16.176371 6.2763683e-07 15.879159 -0.0023935093
|
||||
200 0.99208279 -50.292959 -49.763618 16.157336 2.500618e-06 15.785139 -0.0047805057
|
||||
300 0.98260503 -50.292946 -49.768662 16.126279 5.5906177e-06 15.634338 -0.0071546335
|
||||
400 0.97006821 -50.292934 -49.775339 16.085102 9.8548762e-06 15.434863 -0.0095106986
|
||||
500 0.955104 -50.292922 -49.783311 16.036202 1.5241599e-05 15.196766 -0.011844212
|
||||
600 0.93840578 -50.292908 -49.792208 15.982141 2.1695575e-05 14.931079 -0.014152859
|
||||
700 0.92067359 -50.292894 -49.801655 15.925466 2.9163075e-05 14.64894 -0.016435757
|
||||
800 0.90257158 -50.292879 -49.811298 15.868564 3.7595562e-05 14.360917 -0.018694156
|
||||
900 0.88470062 -50.292862 -49.820817 15.813472 4.6952156e-05 14.07657 -0.020928907
|
||||
1000 0.8675856 -50.292845 -49.829932 15.761951 5.7201072e-05 13.804251 -0.02314186
|
||||
1100 0.85167476 -50.292826 -49.838402 15.715517 6.8320318e-05 13.551092 -0.025333843
|
||||
1200 0.83734746 -50.292806 -49.846027 15.675218 8.0297954e-05 13.323129 -0.027508552
|
||||
1300 0.8249274 -50.292785 -49.852632 15.642038 9.3132154e-05 13.125512 -0.0296698
|
||||
1400 0.81469844 -50.292762 -49.858068 15.616792 0.00010683122 12.962757 -0.031821941
|
||||
1500 0.80692178 -50.292739 -49.862194 15.600226 0.00012141373 12.839022 -0.033969494
|
||||
1600 0.80185336 -50.292715 -49.864874 15.593117 0.0001369088 12.758378 -0.03611606
|
||||
1700 0.79976156 -50.29269 -49.865965 15.596227 0.00015335664 12.725095 -0.038264652
|
||||
1800 0.80094541 -50.292664 -49.865307 15.610404 0.00017080942 12.743931 -0.040416801
|
||||
1900 0.80575383 -50.292637 -49.862715 15.636702 0.00018933238 12.820439 -0.042573524
|
||||
2000 0.81460711 -50.292611 -49.857965 15.67644 0.00020900552 12.961304 -0.044736822
|
||||
2100 0.82802133 -50.292583 -49.85078 15.731301 0.0002299256 13.174739 -0.046906382
|
||||
2200 0.84663738 -50.292556 -49.84082 15.80341 0.00025220879 13.470941 -0.049081478
|
||||
2300 0.87125571 -50.292527 -49.827656 15.895377 0.00027599404 13.862646 -0.051261652
|
||||
2400 0.90287869 -50.292499 -49.810754 16.010541 0.00030144708 14.365803 -0.053443791
|
||||
2500 0.94276179 -50.29247 -49.789446 16.15309 0.00032876555 15.000388 -0.055625674
|
||||
2600 0.99247509 -50.292441 -49.762891 16.328426 0.00035818508 15.791381 -0.05780423
|
||||
2700 1.0539754 -50.292412 -49.730048 16.543118 0.00038998665 16.76992 -0.059974442
|
||||
2800 1.1296876 -50.292383 -49.689621 16.805367 0.00042450539 17.974586 -0.062128128
|
||||
2900 1.2225906 -50.292352 -49.640021 17.125302 0.00046214072 19.452774 -0.064255792
|
||||
3000 1.3362969 -50.292321 -49.57932 17.515126 0.000503368 21.261968 -0.066348705
|
||||
3100 1.4751081 -50.292289 -49.505223 17.989435 0.0005487512 23.47061 -0.068394944
|
||||
3200 1.6440125 -50.292255 -49.415068 18.56525 0.00059895625 26.158066 -0.070379528
|
||||
3300 1.8485766 -50.292217 -49.305881 19.26156 0.00065476359 29.412908 -0.0722905
|
||||
3400 2.0946636 -50.292172 -49.174533 20.098518 0.0007170785 33.328425 -0.070298499
|
||||
3500 2.3878963 -50.292118 -49.01802 21.095116 0.00078693603 37.994084 -0.072718799
|
||||
3600 2.7327825 -50.29205 -48.833933 22.267046 0.00086549715 43.481606 -0.071117313
|
||||
3700 3.1314509 -50.291962 -48.621129 23.621508 0.00095403112 49.824863 -0.073902505
|
||||
3800 3.5820285 -50.29185 -48.380605 25.151938 0.0010538788 56.994053 -0.082019029
|
||||
3900 4.0768347 -50.291704 -48.116448 26.832847 0.0011663922 64.86697 -0.093365693
|
||||
4000 4.6007622 -50.291519 -47.836714 28.612446 0.0012928467 73.203239 -0.10732489
|
||||
4100 5.1304133 -50.29129 -47.553881 30.411364 0.0014343275 81.630577 -0.1197723
|
||||
4200 5.6346502 -50.291011 -47.284558 32.123915 0.0015915962 89.653545 -0.13080997
|
||||
4300 6.0770777 -50.290676 -47.04816 33.627475 0.0017649532 96.693059 -0.14165463
|
||||
4400 6.4205234 -50.29029 -46.864523 34.796349 0.0019541156 102.15766 -0.15242678
|
||||
4500 6.6328782 -50.28986 -46.750789 35.522716 0.0021581361 105.53646 -0.16280564
|
||||
4600 6.692974 -50.289399 -46.718262 35.736356 0.0023753855 106.49265 -0.17244062
|
||||
4700 6.5948627 -50.28892 -46.770133 35.418562 0.0026036121 104.93159 -0.18097864
|
||||
4800 6.3491738 -50.288443 -46.900746 34.606797 0.0028400768 101.02241 -0.18808564
|
||||
4900 5.981108 -50.287983 -47.096673 33.387033 0.0030817487 95.166073 -0.19348598
|
||||
5000 5.5256727 -50.287549 -47.339243 31.878041 0.0033255323 87.919593 -0.19697013
|
||||
5100 5.0215378 -50.287155 -47.607839 30.209726 0.0035684934 79.898246 -0.19841014
|
||||
5200 4.5051017 -50.286803 -47.883038 28.504102 0.0038080527 71.681174 -0.19776394
|
||||
5300 4.0060458 -50.286489 -48.149003 26.860164 0.0040421233 63.74064 -0.19507702
|
||||
5400 3.5450327 -50.286205 -48.394699 25.34642 0.0042691817 56.405409 -0.17980245
|
||||
5500 3.1335349 -50.28594 -48.613996 23.999815 0.0044882701 49.858022 -0.17499889
|
||||
5600 2.7752591 -50.28568 -48.804899 22.832197 0.0046989433 44.157456 -0.1804676
|
||||
5700 2.468384 -50.285415 -48.968371 21.836436 0.0049011768 39.274732 -0.17203381
|
||||
5800 2.2078676 -50.285131 -49.10709 20.994608 0.0050952576 35.129626 -0.17967923
|
||||
5900 1.9873283 -50.284819 -49.22445 20.285865 0.0052816779 31.620602 -0.18651596
|
||||
6000 1.8003086 -50.284474 -49.323892 19.687668 0.0054610429 28.64491 -0.19262321
|
||||
6100 1.640963 -50.284092 -49.408531 19.181029 0.0056340011 26.109545 -0.1982684
|
||||
6200 1.50433 -50.283675 -49.481017 18.749125 0.0058011964 23.935562 -0.19911595
|
||||
6300 1.3863531 -50.283219 -49.543509 18.379087 0.0059632392 22.058419 -0.20020649
|
||||
6400 1.2837837 -50.28273 -49.597748 18.059898 0.0061206908 20.426426 -0.20439271
|
||||
6500 1.1940433 -50.282206 -49.645106 17.783505 0.0062740588 18.998556 -0.19989782
|
||||
6600 1.1150882 -50.281655 -49.686683 17.543117 0.0064237975 17.742293 -0.20427813
|
||||
6700 1.0452925 -50.281076 -49.723345 17.333683 0.0065703119 16.631765 -0.20875566
|
||||
6800 0.98335363 -50.28048 -49.755796 17.150648 0.0067139628 15.646249 -0.21165511
|
||||
6900 0.92821916 -50.279858 -49.784593 16.991122 0.0068550735 14.768998 -0.21447191
|
||||
7000 0.87903062 -50.279219 -49.810199 16.85215 0.0069939349 13.986354 -0.21690274
|
||||
7100 0.83508106 -50.27857 -49.833 16.730809 0.0071308114 13.287068 -0.21879935
|
||||
7200 0.79578318 -50.277905 -49.853302 16.625931 0.007265945 12.661795 -0.24086146
|
||||
7300 0.76064516 -50.277227 -49.871373 16.535639 0.0073995599 12.10271 -0.24389998
|
||||
7400 0.72925259 -50.27654 -49.887437 16.458538 0.0075318653 11.603219 -0.24724178
|
||||
7500 0.70125479 -50.275848 -49.901683 16.39318 0.0076630586 11.157743 -0.24974257
|
||||
7600 0.67635448 -50.275145 -49.914266 16.338958 0.0077933274 10.761551 -0.26938357
|
||||
7700 0.65430014 -50.274434 -49.925322 16.294582 0.0079228516 10.410642 -0.27182741
|
||||
7800 0.63488023 -50.273717 -49.934967 16.259573 0.0080518043 10.10165 -0.27327965
|
||||
7900 0.61791898 -50.272993 -49.943293 16.233056 0.0081803536 9.8317776 -0.23270163
|
||||
8000 0.60327334 -50.272261 -49.950375 16.214226 0.0083086629 9.5987492 -0.21174158
|
||||
8100 0.59083054 -50.271521 -49.956274 16.203107 0.008436892 9.4007703 -0.20591477
|
||||
8200 0.580506 -50.270774 -49.961036 16.198733 0.0085651973 9.2364955 -0.20633623
|
||||
8300 0.57224102 -50.270016 -49.964688 16.201153 0.0086937323 9.1049904 -0.21200577
|
||||
8400 0.56599941 -50.26925 -49.967252 16.209734 0.0088226478 9.0056795 -0.21499276
|
||||
8500 0.56176264 -50.268474 -49.968737 16.224404 0.0089520921 8.9382678 -0.22565885
|
||||
8600 0.55952259 -50.267687 -49.969145 16.244765 0.0090822109 8.9026261 -0.23453558
|
||||
8700 0.55927158 -50.26689 -49.968482 16.270388 0.0092131476 8.8986323 -0.23126478
|
||||
8800 0.56098987 -50.266078 -49.966754 16.301455 0.009345043 8.9259722 -0.23759225
|
||||
8900 0.56463156 -50.265253 -49.963985 16.338219 0.0094780352 8.9839155 -0.25830691
|
||||
9000 0.57011105 -50.264414 -49.960222 16.379852 0.0096122592 9.0711003 -0.24455142
|
||||
9100 0.57729304 -50.263559 -49.955536 16.42695 0.0097478463 9.1853737 -0.25035816
|
||||
9200 0.5859895 -50.262689 -49.950026 16.479216 0.0098849239 9.3237441 -0.2560083
|
||||
9300 0.59596674 -50.261803 -49.943816 16.536984 0.010023615 9.482493 -0.26141076
|
||||
9400 0.60696386 -50.2609 -49.937045 16.600194 0.010164037 9.6574694 -0.26654733
|
||||
9500 0.61872142 -50.259982 -49.929854 16.669166 0.010306303 9.8445453 -0.2741745
|
||||
9600 0.63101587 -50.259043 -49.922355 16.744325 0.010450522 10.040164 -0.27940426
|
||||
9700 0.64369292 -50.258089 -49.914637 16.82549 0.010596798 10.24187 -0.28435931
|
||||
9800 0.65669202 -50.257118 -49.906731 16.913131 0.010745233 10.4487 -0.28904477
|
||||
9900 0.67005575 -50.256133 -49.898615 17.007446 0.01089593 10.661331 -0.29344272
|
||||
10000 0.68392108 -50.25513 -49.890213 17.108905 0.011048996 10.881944 -0.29755711
|
||||
Loop time of 14.691 on 1 procs for 10000 steps with 180 atoms
|
||||
|
||||
Performance: 0.059 ns/day, 408.083 hours/ns, 680.690 timesteps/s, 122.524 katom-step/s
|
||||
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.8325 | 2.8325 | 2.8325 | 0.0 | 19.28
|
||||
Bond | 0.0010203 | 0.0010203 | 0.0010203 | 0.0 | 0.01
|
||||
Neigh | 6.5808 | 6.5808 | 6.5808 | 0.0 | 44.80
|
||||
Comm | 0.55003 | 0.55003 | 0.55003 | 0.0 | 3.74
|
||||
Output | 0.0030145 | 0.0030145 | 0.0030145 | 0.0 | 0.02
|
||||
Modify | 4.6599 | 4.6599 | 4.6599 | 0.0 | 31.72
|
||||
Other | | 0.06363 | | | 0.43
|
||||
|
||||
Nlocal: 180 ave 180 max 180 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1510 ave 1510 max 1510 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 13680 ave 13680 max 13680 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13680
|
||||
Ave neighs/atom = 76
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 10000
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:14
|
||||
197
examples/PACKAGES/pimd/para-h2/log.25Feb23.scp.g++.8.4
Normal file
197
examples/PACKAGES/pimd/para-h2/log.25Feb23.scp.g++.8.4
Normal file
@ -0,0 +1,197 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
Processor partition = 4
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
variable ibead uloop 32 pad
|
||||
variable out_freq string 100
|
||||
variable job_name string H2
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
pair_style table linear 10000
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify every 1 delay 0 check no
|
||||
|
||||
read_data H2.data
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (19.71219 19.71219 19.71219)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
180 atoms
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
read_data CPU = 0.003 seconds
|
||||
|
||||
pair_coeff 1 * pair.table PAIR_H2
|
||||
WARNING: 5852 of 18000 force values in table PAIR_H2 are inconsistent with -dE/dr.
|
||||
WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466)
|
||||
|
||||
timestep 0.001
|
||||
|
||||
velocity all create 1.0 1985 rot yes dist gaussian
|
||||
|
||||
fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 25.0 nhc 4
|
||||
|
||||
thermo_style custom step temp pe etotal pzz f_1[1] f_1[2] f_1[3]
|
||||
thermo_modify colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
|
||||
thermo ${out_freq}
|
||||
thermo 100
|
||||
|
||||
#dump dcd all dcd ${out_freq} ${job_name}_${ibead}.dcd
|
||||
|
||||
#restart ${out_freq} ${job_name}_${ibead}.restart1 ${job_name}_${ibead}.restart2
|
||||
|
||||
run 10000
|
||||
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 11.55117
|
||||
ghost atom cutoff = 11.55117
|
||||
binsize = 5.775585, bins = 4 4 4
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair table, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 11.97 | 11.97 | 11.97 Mbytes
|
||||
Step Temp PotEng TotEng Pzz espring T_ring virial
|
||||
0 1 -50.292986 -49.759421 16.18218 0 0 4.331435e-14
|
||||
100 0.99799183 -50.292972 -49.760479 16.17637 1.1826193e-13 15.879159 -0.0025913805
|
||||
200 0.99208279 -50.292959 -49.763618 16.157337 7.489305e-12 15.785139 -0.0051808234
|
||||
300 0.98260503 -50.292946 -49.768662 16.126285 8.3895453e-11 15.634338 -0.0077662384
|
||||
400 0.97006821 -50.292933 -49.775339 16.085117 4.6129385e-10 15.434863 -0.010346287
|
||||
500 0.955104 -50.292921 -49.783311 16.036242 1.7157587e-09 15.196766 -0.012920943
|
||||
600 0.93840577 -50.292907 -49.792206 15.982224 4.9828406e-09 14.931079 -0.015491155
|
||||
700 0.92067358 -50.292891 -49.801652 15.925608 1.2201305e-08 14.64894 -0.018055916
|
||||
800 0.90257157 -50.292875 -49.811294 15.868782 2.6375763e-08 14.360917 -0.020616424
|
||||
900 0.88470061 -50.292856 -49.820811 15.813794 5.1849593e-08 14.07657 -0.02317448
|
||||
1000 0.86758559 -50.292836 -49.829923 15.762447 9.4579685e-08 13.804251 -0.025732882
|
||||
1100 0.85167475 -50.292814 -49.83839 15.716171 1.6240678e-07 13.551092 -0.028294045
|
||||
1200 0.83734745 -50.29279 -49.846011 15.676049 2.6532099e-07 13.323128 -0.030863385
|
||||
1300 0.82492738 -50.292764 -49.852612 15.643102 4.1573034e-07 13.125511 -0.033446749
|
||||
1400 0.81469842 -50.292737 -49.858042 15.618114 6.287493e-07 12.962757 -0.036050518
|
||||
1500 0.80692176 -50.292706 -49.862161 15.601972 9.2253166e-07 12.839022 -0.038681006
|
||||
1600 0.80185333 -50.292674 -49.864833 15.595319 1.3186783e-06 12.758377 -0.041346087
|
||||
1700 0.79976154 -50.292639 -49.865914 15.598922 1.8427553e-06 12.725095 -0.044055451
|
||||
1800 0.80094538 -50.2926 -49.865244 15.613674 2.524964e-06 12.743931 -0.046819731
|
||||
1900 0.80575381 -50.292559 -49.862637 15.640669 3.4010112e-06 12.820438 -0.049651934
|
||||
2000 0.81460709 -50.292514 -49.857868 15.681364 4.5132409e-06 12.961304 -0.052564979
|
||||
2100 0.82802133 -50.292465 -49.850661 15.73743 5.9121027e-06 13.174739 -0.055577058
|
||||
2200 0.84663739 -50.29241 -49.840674 15.810925 7.658054e-06 13.470942 -0.058707326
|
||||
2300 0.87125574 -50.292349 -49.827477 15.904535 9.82402e-06 13.862647 -0.061977077
|
||||
2400 0.90287875 -50.29228 -49.810536 16.021749 1.2498571e-05 14.365804 -0.065412927
|
||||
2500 0.94276188 -50.292203 -49.789178 16.16688 1.5790021e-05 15.000389 -0.069043572
|
||||
2600 0.99247524 -50.292117 -49.762567 16.345151 1.9831692e-05 15.791384 -0.072902664
|
||||
2700 1.0539756 -50.292019 -49.729655 16.56334 2.4788664e-05 16.769923 -0.077026939
|
||||
2800 1.1296879 -50.291903 -49.689141 16.830177 3.0866362e-05 17.97459 -0.081462018
|
||||
2900 1.222591 -50.29177 -49.639438 17.155398 3.8321389e-05 19.45278 -0.086262136
|
||||
3000 1.3362974 -50.291614 -49.578613 17.551553 4.7474995e-05 21.261976 -0.091484095
|
||||
3100 1.4751088 -50.291433 -49.504367 18.033555 5.872952e-05 23.47062 -0.097184337
|
||||
3200 1.6440134 -50.291218 -49.41403 18.618802 7.2587889e-05 26.158079 -0.10344427
|
||||
3300 1.8485776 -50.290963 -49.304627 19.3265 8.9675809e-05 29.412924 -0.11033444
|
||||
3400 2.0946648 -50.290659 -49.17302 20.177003 0.00011076549 33.328444 -0.11794183
|
||||
3500 2.3878978 -50.290296 -49.016197 21.189599 0.00013679846 37.994106 -0.12634541
|
||||
3600 2.7327842 -50.289862 -48.831744 22.380493 0.0001689033 43.481633 -0.13563052
|
||||
3700 3.1314527 -50.289342 -48.618508 23.757417 0.00020840179 49.824892 -0.1458703
|
||||
3800 3.5820304 -50.288721 -48.377475 25.31432 0.00025679499 56.994084 -0.15714078
|
||||
3900 4.0768367 -50.287983 -48.112726 27.026228 0.0003157187 64.867001 -0.1694959
|
||||
4000 4.6007641 -50.287108 -47.832302 28.841926 0.0003868587 73.203268 -0.18296156
|
||||
4100 5.1304148 -50.286087 -47.548677 30.682328 0.00047181946 81.6306 -0.19756083
|
||||
4200 5.6346511 -50.284903 -47.278451 32.442736 0.00057194846 89.653559 -0.21328268
|
||||
4300 6.0770778 -50.283545 -47.041029 33.999964 0.00068813116 96.69306 -0.23008376
|
||||
4400 6.4205225 -50.282013 -46.856246 35.229403 0.00082058594 102.15765 -0.24791296
|
||||
4500 6.6328762 -50.280301 -46.74123 36.023883 0.0009687004 105.53643 -0.26668503
|
||||
4600 6.6929711 -50.278423 -46.707288 36.312847 0.0011309529 106.49261 -0.28630381
|
||||
4700 6.5948589 -50.27639 -46.757604 36.078132 0.0013049526 104.93153 -0.3066628
|
||||
4800 6.3491697 -50.274211 -46.886517 35.357678 0.0014876083 101.02235 -0.32764627
|
||||
4900 5.9811042 -50.271915 -47.080607 34.23668 0.0016754063 95.166014 -0.34912704
|
||||
5000 5.5256699 -50.269516 -47.321212 32.833829 0.001864752 87.919547 -0.37098454
|
||||
5100 5.0215364 -50.267032 -47.587716 31.279327 0.002052314 79.898224 -0.39310129
|
||||
5200 4.5051023 -50.264473 -47.860708 29.694368 0.0022353117 71.681183 -0.41536062
|
||||
5300 4.0060486 -50.261854 -48.124367 28.177158 0.0024117009 63.740684 -0.43765657
|
||||
5400 3.5450378 -50.259179 -48.367671 26.795368 0.0025802379 56.405491 -0.45989585
|
||||
5500 3.1335423 -50.256452 -48.584504 25.585853 0.0027404289 49.858139 -0.48198401
|
||||
5600 2.7752685 -50.253675 -48.772889 24.559285 0.0028923937 44.157606 -0.50383681
|
||||
5700 2.4683952 -50.250848 -48.933799 23.707506 0.0030366865 39.27491 -0.52540813
|
||||
5800 2.2078802 -50.247975 -49.069927 23.012724 0.0031741148 35.129826 -0.54664422
|
||||
5900 1.987342 -50.245052 -49.184676 22.453088 0.0033055867 31.62082 -0.56749825
|
||||
6000 1.8003231 -50.242086 -49.281496 22.005599 0.0034320005 28.645141 -0.5879444
|
||||
6100 1.6409782 -50.239078 -49.363509 21.650929 0.0035541789 26.109787 -0.6079799
|
||||
6200 1.5043457 -50.236031 -49.433365 21.372354 0.0036728367 23.935811 -0.62757526
|
||||
6300 1.3863692 -50.23295 -49.493232 21.15608 0.0037885737 22.058674 -0.64672985
|
||||
6400 1.2838 -50.229836 -49.544845 20.99171 0.0039018814 20.426685 -0.66545129
|
||||
6500 1.1940599 -50.2267 -49.589591 20.870492 0.0040131566 18.998819 -0.68374953
|
||||
6600 1.115105 -50.223537 -49.628556 20.785791 0.0041227168 17.742559 -0.70162987
|
||||
6700 1.0453095 -50.220351 -49.66261 20.732525 0.0042308155 16.632035 -0.7190951
|
||||
6800 0.98337083 -50.217149 -49.692456 20.706334 0.0043376557 15.646523 -0.73616716
|
||||
6900 0.92823665 -50.213933 -49.718658 20.703509 0.0044434008 14.769276 -0.75286641
|
||||
7000 0.87904844 -50.210704 -49.741675 20.721268 0.0045481845 13.986637 -0.7692006
|
||||
7100 0.83509929 -50.207463 -49.761883 20.757758 0.0046521178 13.287358 -0.78517926
|
||||
7200 0.79580187 -50.204208 -49.779596 20.810709 0.0047552948 12.662092 -0.80082697
|
||||
7300 0.76066442 -50.200945 -49.795082 20.878241 0.0048577976 12.103016 -0.8161606
|
||||
7400 0.72927251 -50.197671 -49.808557 20.959362 0.0049596993 11.603536 -0.83120088
|
||||
7500 0.70127548 -50.194387 -49.820211 21.052437 0.0050610673 11.158072 -0.84595004
|
||||
7600 0.67637608 -50.191091 -49.830201 21.156826 0.005161965 10.761895 -0.86043159
|
||||
7700 0.65432278 -50.187783 -49.838659 21.271416 0.0052624536 10.411002 -0.87466503
|
||||
7800 0.63490405 -50.184459 -49.845696 21.395737 0.0053625933 10.102029 -0.88866261
|
||||
7900 0.61794415 -50.181125 -49.851412 21.52846 0.0054624448 9.8321781 -0.90243744
|
||||
8000 0.60330004 -50.177777 -49.855877 21.669443 0.0055620701 9.599174 -0.91600112
|
||||
8100 0.59085898 -50.174411 -49.859149 21.81797 0.0056615336 9.4012229 -0.92936588
|
||||
8200 0.58053641 -50.171025 -49.861271 21.974141 0.0057609033 9.2369793 -0.94255403
|
||||
8300 0.57227364 -50.16762 -49.862274 22.13688 0.0058602524 9.1055094 -0.95557385
|
||||
8400 0.5660345 -50.164193 -49.862177 22.306138 0.0059596607 9.0062378 -0.9684373
|
||||
8500 0.56180048 -50.160744 -49.860987 22.48185 0.0060592167 8.9388698 -0.98115048
|
||||
8600 0.55956345 -50.15727 -49.858706 22.663291 0.0061590199 8.9032763 -0.9937296
|
||||
8700 0.55931575 -50.15377 -49.855339 22.850832 0.0062591826 8.899335 -1.0061868
|
||||
8800 0.56103758 -50.150241 -49.850891 23.043918 0.006359832 8.9267313 -1.0185265
|
||||
8900 0.564683 -50.146681 -49.845386 23.242887 0.0064611118 8.984734 -1.0307694
|
||||
9000 0.57016633 -50.143095 -49.838874 23.44706 0.0065631821 9.0719798 -1.0429186
|
||||
9100 0.57735215 -50.139473 -49.831418 23.657034 0.0066662188 9.1863142 -1.0549883
|
||||
9200 0.58605231 -50.13582 -49.823123 23.872662 0.0067704103 9.3247434 -1.0669874
|
||||
9300 0.59603298 -50.132131 -49.814109 24.094175 0.0068759533 9.483547 -1.078929
|
||||
9400 0.60703315 -50.128412 -49.80452 24.321354 0.0069830466 9.6585719 -1.0908215
|
||||
9500 0.61879332 -50.124656 -49.79449 24.554693 0.0070918841 9.8456893 -1.1026826
|
||||
9600 0.63108995 -50.120866 -49.784139 24.794372 0.0072026473 10.041342 -1.1145246
|
||||
9700 0.64376884 -50.117043 -49.773551 25.040354 0.0073154993 10.243078 -1.1263585
|
||||
9800 0.6567696 -50.113185 -49.762755 25.293643 0.00743058 10.449934 -1.1381891
|
||||
9900 0.67013503 -50.109296 -49.751736 25.553866 0.0075480045 10.662593 -1.150037
|
||||
10000 0.68400233 -50.105373 -49.740413 25.821695 0.007667864 10.883237 -1.1619081
|
||||
Loop time of 14.691 on 1 procs for 10000 steps with 180 atoms
|
||||
|
||||
Performance: 0.059 ns/day, 408.083 hours/ns, 680.690 timesteps/s, 122.524 katom-step/s
|
||||
96.6% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.9541 | 2.9541 | 2.9541 | 0.0 | 20.11
|
||||
Bond | 0.00096595 | 0.00096595 | 0.00096595 | 0.0 | 0.01
|
||||
Neigh | 6.6965 | 6.6965 | 6.6965 | 0.0 | 45.58
|
||||
Comm | 0.55386 | 0.55386 | 0.55386 | 0.0 | 3.77
|
||||
Output | 0.0030352 | 0.0030352 | 0.0030352 | 0.0 | 0.02
|
||||
Modify | 4.4131 | 4.4131 | 4.4131 | 0.0 | 30.04
|
||||
Other | | 0.06945 | | | 0.47
|
||||
|
||||
Nlocal: 180 ave 180 max 180 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1510 ave 1510 max 1510 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 13680 ave 13680 max 13680 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13680
|
||||
Ave neighs/atom = 76
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 10000
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:14
|
||||
197
examples/PACKAGES/pimd/para-h2/log.25Feb23.scp.g++.8.5
Normal file
197
examples/PACKAGES/pimd/para-h2/log.25Feb23.scp.g++.8.5
Normal file
@ -0,0 +1,197 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
Processor partition = 5
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
variable ibead uloop 32 pad
|
||||
variable out_freq string 100
|
||||
variable job_name string H2
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
pair_style table linear 10000
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify every 1 delay 0 check no
|
||||
|
||||
read_data H2.data
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (19.71219 19.71219 19.71219)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
180 atoms
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
read_data CPU = 0.003 seconds
|
||||
|
||||
pair_coeff 1 * pair.table PAIR_H2
|
||||
WARNING: 5852 of 18000 force values in table PAIR_H2 are inconsistent with -dE/dr.
|
||||
WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466)
|
||||
|
||||
timestep 0.001
|
||||
|
||||
velocity all create 1.0 1985 rot yes dist gaussian
|
||||
|
||||
fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 25.0 nhc 4
|
||||
|
||||
thermo_style custom step temp pe etotal pzz f_1[1] f_1[2] f_1[3]
|
||||
thermo_modify colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
|
||||
thermo ${out_freq}
|
||||
thermo 100
|
||||
|
||||
#dump dcd all dcd ${out_freq} ${job_name}_${ibead}.dcd
|
||||
|
||||
#restart ${out_freq} ${job_name}_${ibead}.restart1 ${job_name}_${ibead}.restart2
|
||||
|
||||
run 10000
|
||||
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 11.55117
|
||||
ghost atom cutoff = 11.55117
|
||||
binsize = 5.775585, bins = 4 4 4
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair table, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 11.97 | 11.97 | 11.97 Mbytes
|
||||
Step Temp PotEng TotEng Pzz espring T_ring virial
|
||||
0 1 -50.292986 -49.759421 16.18218 0 0 4.331435e-14
|
||||
100 0.9951423 -50.292972 -49.761999 16.167253 6.8948763e-13 27.030021 -0.0025924671
|
||||
200 0.98099313 -50.292959 -49.769535 16.12199 4.364663e-11 26.645702 -0.0051895017
|
||||
300 0.95873287 -50.292945 -49.781399 16.050646 4.8814317e-10 26.041069 -0.0077954546
|
||||
400 0.93006021 -50.292933 -49.796685 15.959334 2.6734695e-09 25.262263 -0.010415337
|
||||
500 0.89689329 -50.29292 -49.814369 15.854928 9.8711643e-09 24.361385 -0.013055676
|
||||
600 0.86110024 -50.292904 -49.833451 15.743908 2.8339559e-08 23.389175 -0.015723485
|
||||
700 0.82431428 -50.292887 -49.853062 15.63173 6.8290594e-08 22.389996 -0.018423373
|
||||
800 0.78784526 -50.292868 -49.872501 15.522613 1.4463127e-07 21.399426 -0.021164155
|
||||
900 0.7526687 -50.292845 -49.891248 15.419533 2.77427e-07 20.443961 -0.023953669
|
||||
1000 0.71946253 -50.29282 -49.90894 15.324327 4.9211825e-07 19.542016 -0.026800589
|
||||
1100 0.6886647 -50.29279 -49.925343 15.237994 8.1957891e-07 18.705487 -0.029714543
|
||||
1200 0.66053403 -50.292757 -49.940319 15.160974 1.2961277e-06 17.941403 -0.032707733
|
||||
1300 0.63520454 -50.292719 -49.953796 15.093459 1.963599e-06 17.253404 -0.035794247
|
||||
1400 0.61273022 -50.292676 -49.965745 15.035373 2.869563e-06 16.642957 -0.03898766
|
||||
1500 0.59312003 -50.292628 -49.976159 14.9866 4.0677665e-06 16.110306 -0.042305977
|
||||
1600 0.57636482 -50.292572 -49.985044 14.947135 5.6188557e-06 15.655201 -0.045764398
|
||||
1700 0.56245786 -50.292508 -49.992401 14.916846 7.5914412e-06 15.277461 -0.049383169
|
||||
1800 0.55141125 -50.292438 -49.998224 14.895701 1.0063569e-05 14.977413 -0.053180653
|
||||
1900 0.54326954 -50.292356 -50.002487 14.8841 1.3124682e-05 14.756269 -0.057185281
|
||||
2000 0.53812235 -50.292262 -50.005139 14.882365 1.6878177e-05 14.616461 -0.06142508
|
||||
2100 0.53611706 -50.292157 -50.006103 14.891003 2.1444699e-05 14.561993 -0.065932846
|
||||
2200 0.5374728 -50.292036 -50.005259 14.911208 2.6966349e-05 14.598818 -0.070740681
|
||||
2300 0.54249683 -50.291895 -50.002438 14.944078 3.3612057e-05 14.73528 -0.075893774
|
||||
2400 0.55160424 -50.291734 -49.997418 14.991434 4.1584413e-05 14.982655 -0.081441387
|
||||
2500 0.56534189 -50.291548 -49.989902 15.055565 5.1128356e-05 15.355797 -0.08743341
|
||||
2600 0.58441729 -50.291332 -49.979508 15.139015 6.2542191e-05 15.873922 -0.093934223
|
||||
2700 0.60973261 -50.291079 -49.965747 15.245349 7.6191529e-05 16.561536 -0.10101976
|
||||
2800 0.64242331 -50.290782 -49.948007 15.379156 9.2526793e-05 17.44948 -0.10876973
|
||||
2900 0.68389894 -50.290432 -49.925527 15.54557 0.00011210502 18.576039 -0.11728634
|
||||
3000 0.7358813 -50.29002 -49.89738 15.751474 0.00013561664 19.987983 -0.12666711
|
||||
3100 0.80043068 -50.289531 -49.862449 16.004894 0.00016391766 21.741271 -0.13702882
|
||||
3200 0.87994476 -50.288947 -49.819439 16.314811 0.00019806723 23.901029 -0.14852041
|
||||
3300 0.97710684 -50.288249 -49.766899 16.691936 0.00023936963 26.540142 -0.16126751
|
||||
3400 1.0947513 -50.287415 -49.703294 17.14741 0.00028941795 29.735596 -0.17542667
|
||||
3500 1.2356068 -50.286413 -49.627136 17.692223 0.00035013447 33.561511 -0.19115489
|
||||
3600 1.401879 -50.285209 -49.537215 18.336419 0.00042379924 38.077789 -0.20858771
|
||||
3700 1.5946465 -50.283764 -49.432917 19.085164 0.00051305445 43.313732 -0.22786881
|
||||
3800 1.8130867 -50.282042 -49.314643 19.93789 0.00062086813 49.246998 -0.24911566
|
||||
3900 2.0536114 -50.279989 -49.184254 20.885144 0.0007504384 55.780123 -0.27238956
|
||||
4000 2.3090877 -50.277563 -49.045514 21.903844 0.00090502091 62.71936 -0.29774099
|
||||
4100 2.5684074 -50.274725 -48.904312 22.957566 0.00108767 69.762993 -0.32513211
|
||||
4200 2.8167154 -50.271434 -48.768533 23.996177 0.0013008998 76.507527 -0.35448596
|
||||
4300 3.036538 -50.267666 -48.647475 24.959984 0.0015462956 82.478341 -0.38565277
|
||||
4400 3.2098498 -50.263408 -48.550744 25.787127 0.0018241308 87.185831 -0.41841744
|
||||
4500 3.3207993 -50.258668 -48.486806 26.421384 0.0021330655 90.199435 -0.45253018
|
||||
4600 3.3584953 -50.253474 -48.461498 26.823507 0.0024700053 91.223334 -0.48770345
|
||||
4700 3.3191098 -50.247864 -48.476903 26.979088 0.002830177 90.153547 -0.523627
|
||||
4800 3.2066723 -50.24189 -48.530922 26.900395 0.0032074389 87.099523 -0.55998518
|
||||
4900 3.032313 -50.235626 -48.61769 26.623396 0.0035947863 82.363581 -0.59650144
|
||||
5000 2.8121843 -50.229136 -48.728653 26.202501 0.0039849754 76.384452 -0.63291394
|
||||
5100 2.5646536 -50.222488 -48.854078 25.698898 0.0043711592 69.661033 -0.66900289
|
||||
5200 2.3074927 -50.215744 -48.984547 25.172075 0.0047474367 62.676038 -0.70458409
|
||||
5300 2.0556743 -50.208948 -49.112112 24.671889 0.0051092373 55.836155 -0.73953676
|
||||
5400 1.8201204 -50.202145 -49.230993 24.233676 0.0054535012 49.438049 -0.77374738
|
||||
5500 1.6074397 -50.195362 -49.337688 23.877579 0.0057786579 43.661222 -0.80716644
|
||||
5600 1.4204402 -50.188613 -49.430716 23.612103 0.0060844379 38.581947 -0.83975723
|
||||
5700 1.2590781 -50.181911 -49.510111 23.435375 0.0063715815 34.199035 -0.8715173
|
||||
5800 1.1215024 -50.175255 -49.576861 23.340009 0.0066415095 30.462209 -0.90243963
|
||||
5900 1.0049565 -50.168645 -49.632435 23.316226 0.0068960167 27.296594 -0.93254359
|
||||
6000 0.90642655 -50.162073 -49.678436 23.35333 0.0071370232 24.620327 -0.96187362
|
||||
6100 0.82303426 -50.15554 -49.716398 23.441044 0.0073664003 22.355228 -0.99044001
|
||||
6200 0.75222945 -50.149036 -49.747672 23.571168 0.0075858646 20.432031 -1.0182716
|
||||
6300 0.69185157 -50.142555 -49.773408 23.736184 0.0077969274 18.792049 -1.0454141
|
||||
6400 0.64011849 -50.1361 -49.794555 23.930273 0.0080008828 17.386876 -1.0718977
|
||||
6500 0.59558258 -50.129659 -49.811877 24.148617 0.0081988179 16.177194 -1.0977481
|
||||
6600 0.55707711 -50.123229 -49.825992 24.387764 0.0083916354 15.131309 -1.1230042
|
||||
6700 0.52366443 -50.11681 -49.837401 24.644278 0.0085800803 14.223755 -1.1476911
|
||||
6800 0.49459087 -50.110398 -49.846502 24.915585 0.0087647672 13.43406 -1.1718456
|
||||
6900 0.46924933 -50.103993 -49.853618 25.199975 0.0089462046 12.745734 -1.1954836
|
||||
7000 0.44714908 -50.09759 -49.859007 25.495663 0.0091248169 12.145448 -1.2186489
|
||||
7100 0.42789171 -50.09119 -49.862882 25.801204 0.0093009621 11.62238 -1.2413589
|
||||
7200 0.41115213 -50.084791 -49.865415 26.115435 0.0094749465 11.1677 -1.2636357
|
||||
7300 0.39666341 -50.078389 -49.866743 26.43778 0.0096470373 10.774158 -1.2855199
|
||||
7400 0.38420469 -50.071981 -49.866983 26.767492 0.0098174711 10.435755 -1.3070246
|
||||
7500 0.37359146 -50.065568 -49.866233 27.103933 0.0099864621 10.147478 -1.3281809
|
||||
7600 0.36466763 -50.059148 -49.864574 27.446285 0.010154207 9.9050896 -1.3490095
|
||||
7700 0.35729911 -50.052716 -49.862074 27.794551 0.010320892 9.7049462 -1.3695395
|
||||
7800 0.35136861 -50.046271 -49.858793 28.148371 0.010486691 9.5438621 -1.3897895
|
||||
7900 0.34677153 -50.039813 -49.854788 28.507205 0.010651775 9.4189963 -1.4097881
|
||||
8000 0.34341297 -50.033336 -49.850103 28.870887 0.010816309 9.3277714 -1.4295506
|
||||
8100 0.34120579 -50.026841 -49.844785 29.238802 0.010980456 9.2678199 -1.4491058
|
||||
8200 0.3400696 -50.020321 -49.838872 29.611242 0.011144377 9.2369587 -1.4684765
|
||||
8300 0.33993073 -50.013777 -49.832402 29.987651 0.011308235 9.2331869 -1.4876802
|
||||
8400 0.34072278 -50.007208 -49.82541 30.367811 0.011472193 9.2547003 -1.5067423
|
||||
8500 0.34238718 -50.000608 -49.817922 30.75172 0.011636417 9.2999089 -1.5256766
|
||||
8600 0.34487349 -49.993976 -49.809964 31.138912 0.011801076 9.3674418 -1.5445114
|
||||
8700 0.34813839 -49.987308 -49.801554 31.529558 0.011966343 9.4561231 -1.5632615
|
||||
8800 0.35214326 -49.980605 -49.792714 31.923412 0.012132398 9.5649031 -1.5819515
|
||||
8900 0.35684992 -49.973862 -49.783459 32.320438 0.012299427 9.6927453 -1.6005873
|
||||
9000 0.36221521 -49.967079 -49.773813 32.720589 0.012467623 9.8384771 -1.6191906
|
||||
9100 0.36818518 -49.96025 -49.763799 33.12412 0.012637186 10.000633 -1.6377754
|
||||
9200 0.3746904 -49.953378 -49.753456 33.530521 0.012808324 10.177328 -1.6563518
|
||||
9300 0.3816439 -49.946457 -49.742826 33.940033 0.01298125 10.366198 -1.6749285
|
||||
9400 0.3889426 -49.939487 -49.73196 34.352706 0.013156185 10.564445 -1.6935206
|
||||
9500 0.39647284 -49.932468 -49.720924 34.768109 0.01333335 10.768982 -1.712126
|
||||
9600 0.40411904 -49.925391 -49.709767 35.186397 0.013512971 10.976668 -1.7307508
|
||||
9700 0.41177414 -49.918266 -49.698558 35.606965 0.013695276 11.184595 -1.7493922
|
||||
9800 0.41934973 -49.911084 -49.687333 36.03058 0.013880493 11.390363 -1.7680484
|
||||
9900 0.42678411 -49.903846 -49.676129 36.456503 0.014068856 11.592295 -1.7867244
|
||||
10000 0.43404714 -49.896555 -49.664963 36.884919 0.014260602 11.789574 -1.8054063
|
||||
Loop time of 14.691 on 1 procs for 10000 steps with 180 atoms
|
||||
|
||||
Performance: 0.059 ns/day, 408.083 hours/ns, 680.690 timesteps/s, 122.524 katom-step/s
|
||||
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.9459 | 2.9459 | 2.9459 | 0.0 | 20.05
|
||||
Bond | 0.0010983 | 0.0010983 | 0.0010983 | 0.0 | 0.01
|
||||
Neigh | 6.4646 | 6.4646 | 6.4646 | 0.0 | 44.00
|
||||
Comm | 0.54538 | 0.54538 | 0.54538 | 0.0 | 3.71
|
||||
Output | 0.0030317 | 0.0030317 | 0.0030317 | 0.0 | 0.02
|
||||
Modify | 4.662 | 4.662 | 4.662 | 0.0 | 31.73
|
||||
Other | | 0.06897 | | | 0.47
|
||||
|
||||
Nlocal: 180 ave 180 max 180 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1510 ave 1510 max 1510 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 13680 ave 13680 max 13680 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13680
|
||||
Ave neighs/atom = 76
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 10000
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:14
|
||||
197
examples/PACKAGES/pimd/para-h2/log.25Feb23.scp.g++.8.6
Normal file
197
examples/PACKAGES/pimd/para-h2/log.25Feb23.scp.g++.8.6
Normal file
@ -0,0 +1,197 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
Processor partition = 6
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
variable ibead uloop 32 pad
|
||||
variable out_freq string 100
|
||||
variable job_name string H2
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
pair_style table linear 10000
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify every 1 delay 0 check no
|
||||
|
||||
read_data H2.data
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (19.71219 19.71219 19.71219)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
180 atoms
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
read_data CPU = 0.003 seconds
|
||||
|
||||
pair_coeff 1 * pair.table PAIR_H2
|
||||
WARNING: 5852 of 18000 force values in table PAIR_H2 are inconsistent with -dE/dr.
|
||||
WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466)
|
||||
|
||||
timestep 0.001
|
||||
|
||||
velocity all create 1.0 1985 rot yes dist gaussian
|
||||
|
||||
fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 25.0 nhc 4
|
||||
|
||||
thermo_style custom step temp pe etotal pzz f_1[1] f_1[2] f_1[3]
|
||||
thermo_modify colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
|
||||
thermo ${out_freq}
|
||||
thermo 100
|
||||
|
||||
#dump dcd all dcd ${out_freq} ${job_name}_${ibead}.dcd
|
||||
|
||||
#restart ${out_freq} ${job_name}_${ibead}.restart1 ${job_name}_${ibead}.restart2
|
||||
|
||||
run 10000
|
||||
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 11.55117
|
||||
ghost atom cutoff = 11.55117
|
||||
binsize = 5.775585, bins = 4 4 4
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair table, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 11.97 | 11.97 | 11.97 Mbytes
|
||||
Step Temp PotEng TotEng Pzz espring T_ring virial
|
||||
0 1 -50.292986 -49.759421 16.18218 0 0 4.331435e-14
|
||||
100 0.9951423 -50.292972 -49.761999 16.167254 3.663073e-06 27.030021 -0.0025950927
|
||||
200 0.98099313 -50.292958 -49.769535 16.121999 1.4652294e-05 26.645702 -0.0052104718
|
||||
300 0.95873287 -50.292945 -49.781399 16.050672 3.2966429e-05 26.041069 -0.0078660339
|
||||
400 0.93006021 -50.292932 -49.796684 15.959387 5.8599875e-05 25.262263 -0.010582044
|
||||
500 0.89689329 -50.292917 -49.814366 15.855074 9.1539141e-05 24.361385 -0.013380753
|
||||
600 0.86110024 -50.292898 -49.833445 15.744205 0.00013176059 23.389175 -0.016282487
|
||||
700 0.82431428 -50.292877 -49.853052 15.632253 0.00017923062 22.389996 -0.019305323
|
||||
800 0.78784526 -50.29285 -49.872483 15.523595 0.00023390859 21.399426 -0.022473781
|
||||
900 0.7526687 -50.292816 -49.891219 15.421094 0.00029575217 20.443961 -0.025805439
|
||||
1000 0.71946253 -50.292776 -49.908896 15.326586 0.0003647244 19.542016 -0.029318877
|
||||
1100 0.6886647 -50.292726 -49.925279 15.241234 0.00044080156 18.705487 -0.033035613
|
||||
1200 0.66053404 -50.292668 -49.94023 15.165485 0.00052398138 17.941403 -0.036980816
|
||||
1300 0.63520455 -50.292595 -49.953672 15.099745 0.00061429107 17.253404 -0.041183239
|
||||
1400 0.61273022 -50.292511 -49.965579 15.043883 0.00071179519 16.642957 -0.045662316
|
||||
1500 0.59312004 -50.29241 -49.975942 14.99787 0.00081660341 16.110306 -0.050440479
|
||||
1600 0.57636482 -50.292289 -49.984761 14.961722 0.00092887845 15.655202 -0.055550832
|
||||
1700 0.56245787 -50.292149 -49.992041 14.935319 0.0010488445 15.277461 -0.061027295
|
||||
1800 0.55141126 -50.291984 -49.99777 14.919091 0.0011767964 14.977414 -0.066900795
|
||||
1900 0.54326956 -50.291792 -50.001923 14.913094 0.0013131107 14.756269 -0.073216193
|
||||
2000 0.53812238 -50.29157 -50.004447 14.917947 0.0014582582 14.616462 -0.080017237
|
||||
2100 0.53611709 -50.291312 -50.005259 14.934473 0.0016128191 14.561994 -0.087363239
|
||||
2200 0.53747284 -50.291009 -50.004233 14.964038 0.0017775021 14.598819 -0.095297839
|
||||
2300 0.54249688 -50.290657 -50.001199 15.008081 0.0019531669 14.735282 -0.10390758
|
||||
2400 0.5516043 -50.290246 -49.995929 15.068555 0.0021408527 14.982657 -0.11326027
|
||||
2500 0.56534197 -50.289766 -49.988119 15.147769 0.0023418123 15.355799 -0.12345646
|
||||
2600 0.58441738 -50.289207 -49.977382 15.249155 0.0025575544 15.873925 -0.13459188
|
||||
2700 0.60973272 -50.28855 -49.963218 15.376625 0.0027898943 16.561539 -0.14680402
|
||||
2800 0.64242344 -50.287778 -49.945003 15.535379 0.0030410156 17.449483 -0.16021499
|
||||
2900 0.68389909 -50.286869 -49.921964 15.731194 0.003313542 18.576043 -0.1749965
|
||||
3000 0.73588147 -50.28579 -49.893149 15.972304 0.0036106211 19.987987 -0.19131687
|
||||
3100 0.80043087 -50.284508 -49.857426 16.267625 0.0039360184 21.741276 -0.20938994
|
||||
3200 0.87994497 -50.282984 -49.813476 16.627323 0.0042942181 23.901035 -0.229419
|
||||
3300 0.97710707 -50.281162 -49.759812 17.064318 0.0046905236 26.540149 -0.25165651
|
||||
3400 1.0947515 -50.278979 -49.694858 17.591402 0.0051311469 29.735603 -0.27634359
|
||||
3500 1.2356071 -50.276358 -49.617081 18.222808 0.0056232657 33.561517 -0.30373125
|
||||
3600 1.4018792 -50.273211 -49.525217 18.97057 0.0061750242 38.077795 -0.33406344
|
||||
3700 1.5946467 -50.269438 -49.41859 19.844391 0.0067954397 43.313738 -0.36756248
|
||||
3800 1.8130868 -50.264926 -49.297526 20.847335 0.0074941739 49.247003 -0.4044001
|
||||
3900 2.0536116 -50.259558 -49.163823 21.972799 0.0082811282 55.780127 -0.44468343
|
||||
4000 2.3090877 -50.253214 -49.021165 23.203274 0.0091658295 62.719362 -0.48844585
|
||||
4100 2.5684074 -50.245778 -48.875365 24.50535 0.010156603 69.762993 -0.53559997
|
||||
4200 2.8167153 -50.237155 -48.734254 25.832794 0.011259571 76.507524 -0.58595872
|
||||
4300 3.0365377 -50.22728 -48.607089 27.128084 0.012477576 82.478334 -0.63920669
|
||||
4400 3.2098494 -50.216129 -48.503465 28.32938 0.013809186 87.18582 -0.69492156
|
||||
4500 3.3207987 -50.203729 -48.431867 29.380289 0.015247971 90.19942 -0.75258375
|
||||
4600 3.3584946 -50.190151 -48.398176 30.239405 0.016782256 91.223315 -0.81162394
|
||||
4700 3.319109 -50.175529 -48.404569 30.887433 0.01839546 90.153525 -0.87142276
|
||||
4800 3.2066714 -50.160034 -48.449067 31.329923 0.020067061 87.099499 -0.93139568
|
||||
4900 3.0323121 -50.14386 -48.525924 31.596801 0.021774071 82.363558 -0.99098372
|
||||
5000 2.8121835 -50.127216 -48.626733 31.734704 0.02349282 76.384432 -1.04971
|
||||
5100 2.5646531 -50.11031 -48.741901 31.798135 0.025200765 69.661019 -1.1071803
|
||||
5200 2.3074925 -50.093317 -48.86212 31.840218 0.026878076 62.676032 -1.16309
|
||||
5300 2.0556744 -50.076391 -48.979555 31.905031 0.028508785 55.836159 -1.217247
|
||||
5400 1.820121 -50.059654 -49.088501 32.023732 0.030081384 49.438064 -1.2695269
|
||||
5500 1.6074407 -50.04318 -49.185506 32.214415 0.031588873 43.661248 -1.319891
|
||||
5600 1.4204416 -50.02701 -49.269112 32.484092 0.033028319 38.581985 -1.3683615
|
||||
5700 1.2590798 -50.011162 -49.339361 32.830285 0.034400107 34.199083 -1.4149934
|
||||
5800 1.1215045 -49.995631 -49.397236 33.245821 0.035707041 30.462267 -1.4598878
|
||||
5900 1.0049589 -49.980399 -49.444188 33.721747 0.03695346 27.29666 -1.5031416
|
||||
6000 0.90642926 -49.965438 -49.4818 34.248321 0.038144494 24.620401 -1.5448741
|
||||
6100 0.82303723 -49.950718 -49.511574 34.817039 0.039285497 22.355309 -1.585191
|
||||
6200 0.75223267 -49.936211 -49.534846 35.419814 0.040381668 20.432118 -1.6242074
|
||||
6300 0.69185501 -49.921889 -49.552739 36.050843 0.041437835 18.792142 -1.6620216
|
||||
6400 0.64012215 -49.907725 -49.566179 36.704661 0.042458347 17.386976 -1.6987306
|
||||
6500 0.59558646 -49.893699 -49.575915 37.378286 0.04344705 16.177299 -1.7344148
|
||||
6600 0.55708121 -49.879794 -49.582555 38.067181 0.044407312 15.131421 -1.7691453
|
||||
6700 0.52366875 -49.865988 -49.586576 38.769884 0.045342063 14.223873 -1.8030059
|
||||
6800 0.49459542 -49.852276 -49.588377 39.48355 0.046253857 13.434184 -1.8360506
|
||||
6900 0.46925412 -49.838637 -49.58826 40.206955 0.047144922 12.745864 -1.8683386
|
||||
7000 0.44715411 -49.825066 -49.58648 40.938794 0.048017218 12.145585 -1.8999205
|
||||
7100 0.427897 -49.811553 -49.583243 41.677982 0.048872484 11.622524 -1.9308529
|
||||
7200 0.4111577 -49.798086 -49.578707 42.423605 0.049712274 11.167851 -1.9611851
|
||||
7300 0.39666926 -49.784662 -49.573013 43.175155 0.050538 10.774317 -1.9909515
|
||||
7400 0.38421083 -49.771272 -49.56627 43.931762 0.051350953 10.435921 -2.0202015
|
||||
7500 0.37359789 -49.757907 -49.558568 44.69348 0.052152332 10.147653 -2.0489622
|
||||
7600 0.36467436 -49.744563 -49.549985 45.459725 0.052943262 9.9052723 -2.0772881
|
||||
7700 0.35730613 -49.731235 -49.540589 46.229921 0.053724811 9.7051368 -2.1052027
|
||||
7800 0.3513759 -49.717911 -49.530429 47.004627 0.054498005 9.54406 -2.1327445
|
||||
7900 0.34677906 -49.704589 -49.51956 47.78318 0.055263836 9.419201 -2.1599468
|
||||
8000 0.34342073 -49.691262 -49.508025 48.565675 0.056023277 9.327982 -2.1868375
|
||||
8100 0.34121371 -49.677922 -49.495862 49.351802 0.056777286 9.2680351 -2.2134444
|
||||
8200 0.34007764 -49.664566 -49.483112 50.141603 0.057526819 9.2371771 -2.2397997
|
||||
8300 0.33993883 -49.651181 -49.469802 50.935241 0.05827283 9.2334067 -2.2659331
|
||||
8400 0.34073085 -49.637766 -49.455963 51.732654 0.059016284 9.2549196 -2.2918688
|
||||
8500 0.34239516 -49.62431 -49.441619 52.534019 0.059758157 9.3001256 -2.317626
|
||||
8600 0.3448813 -49.610812 -49.426796 53.338612 0.060499441 9.367654 -2.3432261
|
||||
8700 0.34814597 -49.597265 -49.411506 54.147073 0.061241149 9.4563288 -2.3686991
|
||||
8800 0.35215054 -49.583658 -49.395763 54.959512 0.061984314 9.5651009 -2.3940587
|
||||
8900 0.35685687 -49.569985 -49.379579 55.776434 0.062729991 9.692934 -2.419329
|
||||
9000 0.36222181 -49.556241 -49.362972 56.597626 0.063479254 9.8386562 -2.4445253
|
||||
9100 0.36819143 -49.54242 -49.345966 57.423306 0.064233198 10.000803 -2.469667
|
||||
9200 0.37469636 -49.528518 -49.328593 58.253634 0.064992931 10.17749 -2.4947681
|
||||
9300 0.38164964 -49.514521 -49.310886 59.088869 0.065759574 10.366354 -2.5198522
|
||||
9400 0.38894823 -49.500427 -49.292898 59.929378 0.066534253 10.564598 -2.5449285
|
||||
9500 0.3964785 -49.486229 -49.274681 60.775174 0.067318101 10.769135 -2.5700196
|
||||
9600 0.4041249 -49.471917 -49.25629 61.626259 0.068112253 10.976827 -2.5951326
|
||||
9700 0.41178035 -49.457494 -49.237782 62.482132 0.06891785 11.184764 -2.6202815
|
||||
9800 0.41935645 -49.44294 -49.219186 63.343831 0.069736042 11.390545 -2.6454805
|
||||
9900 0.42679147 -49.428257 -49.200536 64.211037 0.070567996 11.592495 -2.670741
|
||||
10000 0.43405521 -49.413432 -49.181835 65.08463 0.071414903 11.789793 -2.6960774
|
||||
Loop time of 14.691 on 1 procs for 10000 steps with 180 atoms
|
||||
|
||||
Performance: 0.059 ns/day, 408.083 hours/ns, 680.690 timesteps/s, 122.524 katom-step/s
|
||||
95.3% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 3.1084 | 3.1084 | 3.1084 | 0.0 | 21.16
|
||||
Bond | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.01
|
||||
Neigh | 6.6306 | 6.6306 | 6.6306 | 0.0 | 45.13
|
||||
Comm | 0.56093 | 0.56093 | 0.56093 | 0.0 | 3.82
|
||||
Output | 0.002951 | 0.002951 | 0.002951 | 0.0 | 0.02
|
||||
Modify | 4.3177 | 4.3177 | 4.3177 | 0.0 | 29.39
|
||||
Other | | 0.06942 | | | 0.47
|
||||
|
||||
Nlocal: 180 ave 180 max 180 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1510 ave 1510 max 1510 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 13680 ave 13680 max 13680 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13680
|
||||
Ave neighs/atom = 76
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 10000
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:14
|
||||
197
examples/PACKAGES/pimd/para-h2/log.25Feb23.scp.g++.8.7
Normal file
197
examples/PACKAGES/pimd/para-h2/log.25Feb23.scp.g++.8.7
Normal file
@ -0,0 +1,197 @@
|
||||
LAMMPS (8 Feb 2023)
|
||||
Processor partition = 7
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
variable ibead uloop 32 pad
|
||||
variable out_freq string 100
|
||||
variable job_name string H2
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
pair_style table linear 10000
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify every 1 delay 0 check no
|
||||
|
||||
read_data H2.data
|
||||
Reading data file ...
|
||||
orthogonal box = (0 0 0) to (19.71219 19.71219 19.71219)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
180 atoms
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
0 = max # of 1-2 neighbors
|
||||
0 = max # of 1-3 neighbors
|
||||
0 = max # of 1-4 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
read_data CPU = 0.002 seconds
|
||||
|
||||
pair_coeff 1 * pair.table PAIR_H2
|
||||
WARNING: 5852 of 18000 force values in table PAIR_H2 are inconsistent with -dE/dr.
|
||||
WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466)
|
||||
|
||||
timestep 0.001
|
||||
|
||||
velocity all create 1.0 1985 rot yes dist gaussian
|
||||
|
||||
fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 25.0 nhc 4
|
||||
|
||||
thermo_style custom step temp pe etotal pzz f_1[1] f_1[2] f_1[3]
|
||||
thermo_modify colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
|
||||
thermo ${out_freq}
|
||||
thermo 100
|
||||
|
||||
#dump dcd all dcd ${out_freq} ${job_name}_${ibead}.dcd
|
||||
|
||||
#restart ${out_freq} ${job_name}_${ibead}.restart1 ${job_name}_${ibead}.restart2
|
||||
|
||||
run 10000
|
||||
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 11.55117
|
||||
ghost atom cutoff = 11.55117
|
||||
binsize = 5.775585, bins = 4 4 4
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair table, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 11.97 | 11.97 | 11.97 Mbytes
|
||||
Step Temp PotEng TotEng Pzz espring T_ring virial
|
||||
0 1 -50.292986 -49.759421 16.18218 0 0 4.331435e-14
|
||||
100 0.99396717 -50.292908 -49.762562 16.16754 3.6546345e-06 31.630244 -0.01511026
|
||||
200 0.97647843 -50.292785 -49.77177 16.117482 1.4519126e-05 31.073714 -0.030258999
|
||||
300 0.94920978 -50.292584 -49.786119 16.040198 3.2307193e-05 30.205965 -0.045469889
|
||||
400 0.91451321 -50.292301 -49.804349 15.94486 5.6578376e-05 29.101843 -0.060775514
|
||||
500 0.87495051 -50.291935 -49.825092 15.839811 8.6783378e-05 27.84287 -0.07621024
|
||||
600 0.83290521 -50.291484 -49.847075 15.733867 0.00012231241 26.504895 -0.091795014
|
||||
700 0.79035049 -50.290943 -49.869239 15.633262 0.0001625386 25.150709 -0.10756384
|
||||
800 0.74877056 -50.29031 -49.890792 15.542706 0.00020685191 23.827543 -0.12353621
|
||||
900 0.70918842 -50.289582 -49.911184 15.465561 0.00025468227 22.567951 -0.13974782
|
||||
1000 0.67224667 -50.288756 -49.930069 15.403036 0.00030551305 21.392383 -0.15621567
|
||||
1100 0.63830199 -50.287828 -49.947252 15.356514 0.00035888685 20.312188 -0.17298512
|
||||
1200 0.60751172 -50.286791 -49.962644 15.325845 0.0004144061 19.332373 -0.19008041
|
||||
1300 0.57990404 -50.285641 -49.976225 15.311509 0.00047173031 18.453835 -0.20753645
|
||||
1400 0.5554312 -50.284374 -49.988015 15.313263 0.00053057146 17.675055 -0.22539174
|
||||
1500 0.53400813 -50.282975 -49.998047 15.33133 0.00059068877 16.993325 -0.24369544
|
||||
1600 0.51553984 -50.281444 -50.00637 15.365561 0.00065188331 16.405623 -0.26248285
|
||||
1700 0.49994085 -50.279767 -50.013016 15.416271 0.00071399304 15.909229 -0.28182209
|
||||
1800 0.48714931 -50.277932 -50.018006 15.48387 0.00077688833 15.502174 -0.30176215
|
||||
1900 0.47713797 -50.275928 -50.021344 15.569019 0.00084046832 15.183591 -0.32238808
|
||||
2000 0.46992375 -50.273735 -50.023 15.673314 0.00090465799 14.954018 -0.3437631
|
||||
2100 0.46557711 -50.271332 -50.022917 15.797801 0.00096940607 14.815698 -0.36598703
|
||||
2200 0.46423244 -50.2687 -50.021002 15.944553 0.0010346838 14.772908 -0.38915619
|
||||
2300 0.46610038 -50.26581 -50.017115 16.115839 0.0011004847 14.83235 -0.41338963
|
||||
2400 0.47148286 -50.262625 -50.011058 16.314677 0.0011668255 15.003632 -0.43882597
|
||||
2500 0.48079165 -50.259109 -50.002575 16.545079 0.0012337477 15.299859 -0.46562537
|
||||
2600 0.49457102 -50.255212 -49.991327 16.811386 0.0013013219 15.738349 -0.49395245
|
||||
2700 0.51352449 -50.250875 -49.976877 17.11979 0.0013696525 16.341491 -0.52401609
|
||||
2800 0.53854543 -50.246032 -49.958683 17.477089 0.0014388859 17.137712 -0.55604082
|
||||
2900 0.57074936 -50.240596 -49.936064 17.892199 0.0015092207 18.162513 -0.59030618
|
||||
3000 0.61150422 -50.234467 -49.90819 18.375616 0.001580922 19.459423 -0.62708735
|
||||
3100 0.66245096 -50.227523 -49.874062 18.939819 0.0016543394 21.080662 -0.66672955
|
||||
3200 0.72550205 -50.219616 -49.832514 19.60023 0.0017299293 23.087088 -0.70958417
|
||||
3300 0.80279929 -50.210579 -49.782233 20.37383 0.0018082826 25.546857 -0.75603924
|
||||
3400 0.89660476 -50.200203 -49.721806 21.28012 0.0018901552 28.531956 -0.80651501
|
||||
3500 1.0090938 -50.188252 -49.649835 22.340233 0.0019765002 32.111606 -0.86141363
|
||||
3600 1.1420183 -50.174459 -49.565118 23.57558 0.0020684981 36.34156 -0.92115194
|
||||
3700 1.2962221 -50.158518 -49.466899 25.006266 0.0021675754 41.248667 -0.98609175
|
||||
3800 1.4710194 -50.140107 -49.355223 26.648455 0.0022754045 46.811106 -1.0565325
|
||||
3900 1.6635051 -50.118886 -49.231298 28.511102 0.0023938687 52.936429 -1.1326688
|
||||
4000 1.8679372 -50.094526 -49.097861 30.592386 0.0025249809 59.441913 -1.214555
|
||||
4100 2.075405 -50.066723 -48.95936 32.878933 0.0026707445 66.044 -1.3020682
|
||||
4200 2.2740293 -50.035234 -48.821891 35.342354 0.0028329538 72.364666 -1.394874
|
||||
4300 2.449883 -49.999912 -48.69274 37.94169 0.0030129483 77.96072 -1.4924536
|
||||
4400 2.5886538 -49.960721 -48.579506 40.62924 0.0032113484 82.376716 -1.5940701
|
||||
4500 2.6778127 -49.917775 -48.488988 43.35421 0.0034278221 85.21395 -1.6987968
|
||||
4600 2.7088053 -49.871336 -48.426012 46.071925 0.0036609337 86.200203 -1.8055903
|
||||
4700 2.6786752 -49.821807 -48.39256 48.749456 0.0039081229 85.241397 -1.9133555
|
||||
4800 2.5906421 -49.769708 -48.387433 51.369043 0.0041658356 82.439989 -2.0209603
|
||||
4900 2.4534656 -49.71564 -48.406557 53.929171 0.0044297991 78.074727 -2.1273728
|
||||
5000 2.2797967 -49.660246 -48.443826 56.439389 0.0046953978 72.548196 -2.2316692
|
||||
5100 2.0839917 -49.60414 -48.492195 58.917167 0.0049580886 66.317246 -2.3330819
|
||||
5200 1.8799454 -49.547898 -48.544825 61.38072 0.0052137855 59.824039 -2.4310487
|
||||
5300 1.6794028 -49.492001 -48.59593 63.845702 0.0054591569 53.442329 -2.5251887
|
||||
5400 1.4910004 -49.436812 -48.641266 66.323664 0.0056917984 47.446947 -2.6153153
|
||||
5500 1.3200581 -49.382602 -48.678265 68.81759 0.0059102724 42.007182 -2.7013892
|
||||
5600 1.1689597 -49.32954 -48.705824 71.326608 0.0061140319 37.198896 -2.7834961
|
||||
5700 1.0378669 -49.277687 -48.723917 73.847293 0.0063032634 33.027232 -2.8618238
|
||||
5800 0.92551081 -49.227051 -48.733231 76.373912 0.0064786911 29.451811 -2.9366159
|
||||
5900 0.82988009 -49.177354 -48.734559 78.907054 0.0066413821 26.408629 -3.0079862
|
||||
6000 0.74872148 -49.128988 -48.729496 81.429069 0.0067925784 23.825981 -3.0765541
|
||||
6100 0.6798481 -49.081399 -48.718656 83.949013 0.0069335708 21.634277 -3.1425093
|
||||
6200 0.62129621 -49.034965 -48.703463 86.450184 0.0070656124 19.771026 -3.2059256
|
||||
6300 0.5713815 -48.989354 -48.684484 88.938306 0.0071898691 18.182629 -3.2671248
|
||||
6400 0.52869861 -48.944483 -48.662388 91.411964 0.0073073957 16.824365 -3.326325
|
||||
6500 0.49209369 -48.900284 -48.63772 93.869881 0.00741913 15.659515 -3.383704
|
||||
6600 0.4606278 -48.85645 -48.610675 96.319181 0.0075258972 14.6582 -3.4393879
|
||||
6700 0.4335401 -48.813153 -48.581831 98.754093 0.0076284202 13.796209 -3.4935699
|
||||
6800 0.41021495 -48.770575 -48.551698 101.16784 0.0077273325 13.053951 -3.546418
|
||||
6900 0.39015391 -48.728202 -48.520029 103.57385 0.0078231904 12.415565 -3.5980989
|
||||
7000 0.37295279 -48.686464 -48.487469 105.95986 0.0079164859 11.868187 -3.6485312
|
||||
7100 0.35828286 -48.645075 -48.453908 108.33347 0.008007657 11.401357 -3.6979091
|
||||
7200 0.34587564 -48.603786 -48.419239 110.70102 0.0080970974 11.006532 -3.7462688
|
||||
7300 0.33551045 -48.563011 -48.383994 113.05147 0.0081851643 10.676688 -3.7937749
|
||||
7400 0.32700405 -48.5225 -48.348023 115.39114 0.008272185 10.405996 -3.8404567
|
||||
7500 0.32020193 -48.481991 -48.311143 117.72756 0.0083584619 10.189537 -3.8863461
|
||||
7600 0.31497086 -48.441913 -48.273856 120.0495 0.008444277 10.023073 -3.9315862
|
||||
7700 0.31119256 -48.401778 -48.235736 122.37022 0.0085298943 9.9028389 -3.9761586
|
||||
7800 0.30875834 -48.362027 -48.197284 124.67777 0.0086155626 9.8253766 -4.020194
|
||||
7900 0.30756489 -48.322398 -48.158292 126.9798 0.0087015164 9.7873982 -4.0637137
|
||||
8000 0.30751134 -48.282865 -48.118788 129.27742 0.0087879767 9.7856943 -4.1067668
|
||||
8100 0.30849789 -48.243167 -48.078563 131.57737 0.0088751511 9.8170884 -4.1492332
|
||||
8200 0.31042593 -48.203515 -48.037882 133.87491 0.0089632335 9.8784428 -4.1915847
|
||||
8300 0.31319977 -48.163874 -47.996762 136.17056 0.0090524039 9.9667128 -4.2336145
|
||||
8400 0.3167294 -48.124228 -47.955232 138.46555 0.0091428273 10.079033 -4.2753558
|
||||
8500 0.32093339 -48.084773 -47.913534 140.75426 0.0092346543 10.212814 -4.3167737
|
||||
8600 0.32574097 -48.045251 -47.871447 143.04447 0.0093280205 10.365802 -4.3579897
|
||||
8700 0.33109202 -48.005633 -47.828974 145.33751 0.0094230472 10.536084 -4.3990428
|
||||
8800 0.33693414 -47.965895 -47.786118 147.63516 0.0095198428 10.721993 -4.4399711
|
||||
8900 0.34321684 -47.926004 -47.742875 149.9379 0.009618504 10.921922 -4.4808086
|
||||
9000 0.34988367 -47.885934 -47.699248 152.24678 0.0097191181 11.134076 -4.5215921
|
||||
9100 0.35686443 -47.845658 -47.655247 154.56358 0.0098217652 11.356219 -4.5623394
|
||||
9200 0.3640698 -47.805147 -47.610893 156.88915 0.0099265208 11.58551 -4.6030874
|
||||
9300 0.37139091 -47.764138 -47.565977 159.23099 0.010033457 11.818484 -4.6439479
|
||||
9400 0.37870543 -47.722844 -47.52078 161.5788 0.010142648 12.051248 -4.6846276
|
||||
9500 0.38588975 -47.68146 -47.475562 163.93728 0.010254165 12.279869 -4.7255143
|
||||
9600 0.39283543 -47.639735 -47.430132 166.30871 0.010368088 12.500896 -4.7664862
|
||||
9700 0.39946605 -47.597406 -47.384265 168.70114 0.010484497 12.711897 -4.8075181
|
||||
9800 0.40575037 -47.55491 -47.338416 171.10373 0.010603483 12.911878 -4.848721
|
||||
9900 0.41170816 -47.511756 -47.292083 173.53055 0.010725141 13.101469 -4.8900195
|
||||
10000 0.41740707 -47.468384 -47.245671 175.97095 0.010849577 13.282821 -4.9315123
|
||||
Loop time of 14.691 on 1 procs for 10000 steps with 180 atoms
|
||||
|
||||
Performance: 0.059 ns/day, 408.083 hours/ns, 680.690 timesteps/s, 122.524 katom-step/s
|
||||
97.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.9822 | 2.9822 | 2.9822 | 0.0 | 20.30
|
||||
Bond | 0.00090722 | 0.00090722 | 0.00090722 | 0.0 | 0.01
|
||||
Neigh | 6.5119 | 6.5119 | 6.5119 | 0.0 | 44.33
|
||||
Comm | 0.55377 | 0.55377 | 0.55377 | 0.0 | 3.77
|
||||
Output | 0.0024523 | 0.0024523 | 0.0024523 | 0.0 | 0.02
|
||||
Modify | 4.5713 | 4.5713 | 4.5713 | 0.0 | 31.12
|
||||
Other | | 0.06845 | | | 0.47
|
||||
|
||||
Nlocal: 180 ave 180 max 180 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1510 ave 1510 max 1510 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 13712 ave 13712 max 13712 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13712
|
||||
Ave neighs/atom = 76.177778
|
||||
Ave special neighs/atom = 0
|
||||
Neighbor list builds = 10000
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:14
|
||||
Reference in New Issue
Block a user