LAMMPS (22 Dec 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # 2d Lennard-Jones melt and subsequent energy minimization units lj dimension 2 atom_style atomic lattice sq2 0.8442 Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903 region box block 0 20 0 20 -0.1 0.1 create_box 1 box Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 800 atoms using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903) create_atoms CPU = 0.000 seconds mass 1 1.0 velocity all create 5.0 87287 loop geom pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 2.5 pair_modify shift yes neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 all nve fix 2 all enforce2d #dump 1 all atom 100 dump.min #dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5 #dump_modify 2 pad 4 #dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5 #dump_modify 3 pad 4 thermo 100 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 22 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/2d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes Step Temp E_pair E_mol TotEng Press 0 5 -2.461717 0 2.532033 5.0190509 100 3.2788864 -0.74311698 0 2.5316708 15.912832 200 3.3041082 -0.77000277 0 2.5299752 15.602653 300 3.3840228 -0.84859211 0 2.5312006 15.188203 400 3.3916063 -0.85694601 0 2.5304208 15.383853 500 3.3136052 -0.77935263 0 2.5301106 15.833296 600 3.3888915 -0.85213743 0 2.532518 15.162759 700 3.2123675 -0.67642318 0 2.5319289 16.310565 800 3.3016275 -0.76569171 0 2.5318087 15.639335 900 3.4639203 -0.92788002 0 2.5317104 14.765912 1000 3.3256788 -0.79078181 0 2.5307399 15.599298 Loop time of 0.166893 on 1 procs for 1000 steps with 800 atoms Performance: 2588487.242 tau/day, 5991.869 timesteps/s, 4.793 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10582 | 0.10582 | 0.10582 | 0.0 | 63.41 Neigh | 0.043001 | 0.043001 | 0.043001 | 0.0 | 25.77 Comm | 0.0040041 | 0.0040041 | 0.0040041 | 0.0 | 2.40 Output | 0.00016948 | 0.00016948 | 0.00016948 | 0.0 | 0.10 Modify | 0.0096687 | 0.0096687 | 0.0096687 | 0.0 | 5.79 Other | | 0.004228 | | | 2.53 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 317 ave 317 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7743 ave 7743 max 7743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7743 Ave neighs/atom = 9.67875 Neighbor list builds = 203 Dangerous builds = 0 neigh_modify delay 0 every 1 check yes #dump_modify 1 every 25 thermo 50 min_style fire min_modify alpha0 0.10 integrator verlet abcfire yes minimize 0.0 1.0e-6 10000 10000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.1 0.99 10 0.02 verlet yes yes Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes Step Temp E_pair E_mol TotEng Press 1000 0 -0.79078181 0 -0.79078181 12.79527 1050 0.0004554515 -2.569816 0 -2.5693611 0.69762484 1100 90.541345 -2.6822406 0 87.745928 76.197051 1150 44.169164 -2.7068348 0 41.407118 36.899449 1200 0.003485079 -2.7165472 0 -2.7130665 -0.4095248 1250 2.4650835 -2.7265952 0 -0.26459308 1.5931365 1300 0.35210394 -2.7682357 0 -2.4165719 -0.48270043 1350 0.00012517804 -2.7883674 0 -2.7882424 -0.94123515 1400 233.8066 -2.8054986 0 230.70884 196.07122 1450 10.983025 -2.8129492 0 8.1563467 8.152196 1500 250.2756 -2.8223993 0 247.14035 209.88139 1550 81.897836 -2.8319369 0 78.963527 67.897907 1600 7.8808558 -2.8357733 0 5.0352314 5.4807566 1650 0.00039656915 -2.8411915 0 -2.8407954 -1.165774 1700 2.9769167e-05 -2.8452421 0 -2.8452123 -1.1789988 1750 14.410476 -2.846574 0 11.545889 10.961628 1800 0.083314933 -2.8482232 0 -2.7650125 -1.1258492 1850 0.02099523 -2.8525723 0 -2.8316033 -1.1787302 1900 5.2810388e-10 -2.8582219 0 -2.8582219 -1.1819824 1950 2.3464022 -2.8602154 0 -0.51674623 0.79261309 2000 9.4679401e-08 -2.8605031 0 -2.860503 -1.1842713 2050 4.6116247e-10 -2.8624757 0 -2.8624757 -1.1649396 2100 0.0015115924 -2.8629761 0 -2.8614664 -1.1642357 2150 14.371976 -2.8646498 0 11.489362 10.984667 2200 5.8389843e-10 -2.8668356 0 -2.8668356 -1.1004223 2250 21.622718 -2.8678081 0 18.727882 17.127165 2300 3.860564e-05 -2.8682687 0 -2.8682301 -1.1078793 2350 0.24173303 -2.868518 0 -2.6270872 -0.90174117 2400 3.8656052e-07 -2.8691329 0 -2.8691325 -1.1031647 2450 3.9366622 -2.8695913 0 1.0621501 2.2147081 2500 0.022963713 -2.8755792 0 -2.8526442 -1.0670501 2550 6.1988982e-06 -2.8767472 0 -2.876741 -1.0883259 2600 0.02148881 -2.8769005 0 -2.8554386 -1.0710014 2650 4.8574349e-07 -2.8780654 0 -2.8780649 -1.0816997 2700 0.00013764708 -2.8800022 0 -2.8798648 -1.0752468 2750 0.00034250728 -2.8802974 0 -2.8799553 -1.0782172 2800 0.0010019018 -2.8804498 0 -2.8794492 -1.0792345 2850 1.6387979 -2.88193 0 -1.2451806 0.29764762 2900 0.15586656 -2.8821031 0 -2.7264314 -0.95353562 2950 0.0051886115 -2.8822164 0 -2.8770343 -1.0806227 3000 0.065711101 -2.8836747 0 -2.8180458 -1.0185003 3050 2.3733043 -2.8841505 0 -0.51381284 0.92051613 3100 0.00010861648 -2.8843139 0 -2.8842054 -1.0808802 3150 0.0025799847 -2.8843607 0 -2.8817839 -1.0787032 3200 0.028069265 -2.8844107 0 -2.8563765 -1.0571069 3250 0.15236756 -2.8844651 0 -2.732288 -0.95202106 3300 0.056765734 -2.8847982 0 -2.8281034 -1.0243823 3350 1.6697788e-06 -2.8849091 0 -2.8849075 -1.0744821 3400 0.099081507 -2.8855962 0 -2.7866385 -0.98097043 3450 0.8730143 -2.8856674 0 -2.0137444 -0.3303179 3500 5.7246561 -2.8869038 0 2.8305965 3.7482345 3550 0.25292926 -2.8870808 0 -2.6344677 -0.86462818 3600 9.8400628e-08 -2.8872572 0 -2.8872571 -1.0717246 3650 0.028716461 -2.8873281 0 -2.8586475 -1.049985 3700 1.2936376e-05 -2.8901468 0 -2.8901339 -1.0953503 3750 0.76105496 -2.891569 0 -2.1314653 -0.46320269 3800 2.2159475 -2.8931661 0 -0.67998849 0.75689545 3850 1.0625469e-09 -2.8948614 0 -2.8948614 -1.1189996 3900 0.00044686636 -2.8951434 0 -2.8946971 -1.1203775 3950 0.091634722 -2.8953488 0 -2.8038286 -1.0444363 4000 0.011522166 -2.8966519 0 -2.8851441 -1.1050809 4050 2.4260338 -2.8970553 0 -0.47405406 0.92850083 4100 0.00039268561 -2.897271 0 -2.8968789 -1.1081093 4150 1.3859347 -2.8973323 0 -1.51313 0.059750963 4200 0.60321069 -2.8977233 0 -2.2952667 -0.59629023 4250 0.00023846511 -2.8977861 0 -2.897548 -1.1029029 4300 7.0109194e-07 -2.8978407 0 -2.89784 -1.0958506 4350 1.2326495e-09 -2.8978515 0 -2.8978515 -1.0961056 4400 0.022316151 -2.8978542 0 -2.875566 -1.0772002 4450 2.5727347e-06 -2.8979066 0 -2.8979041 -1.0889556 4500 0.094169414 -2.8979381 0 -2.8038864 -1.0154458 4550 0.26552397 -2.8979988 0 -2.6328067 -0.86892601 4600 0.011187315 -2.898033 0 -2.8868596 -1.0794723 4650 9.9875432e-08 -2.8980768 0 -2.8980767 -1.0930915 4700 0.018225107 -2.8982643 0 -2.880062 -1.078201 4750 3.9678603e-06 -2.8983607 0 -2.8983568 -1.0929914 4800 0.013625532 -2.8983807 0 -2.8847722 -1.0813159 4850 1.7303443e-05 -2.8984064 0 -2.8983891 -1.0909141 4900 1.1829982e-06 -2.8984107 0 -2.8984095 -1.0905802 4950 6.0640305e-08 -2.8984113 0 -2.8984113 -1.090554 5000 0.031659703 -2.8984135 0 -2.8667934 -1.0635359 5050 0.0067681041 -2.8984196 0 -2.8916599 -1.0834212 5100 0.00034085899 -2.8984214 0 -2.898081 -1.0889562 5150 0.00067759388 -2.8984216 0 -2.8977448 -1.0886299 5200 7.4731807e-11 -2.8984224 0 -2.8984224 -1.0890004 5250 0.0030851483 -2.8984227 0 -2.8953414 -1.0865722 5300 0.0026912591 -2.8984228 0 -2.8957349 -1.0869258 5350 5.9562353e-06 -2.898423 0 -2.8984171 -1.0890336 5400 6.0780977e-14 -2.8984231 0 -2.8984231 -1.0890581 5450 4.6516292e-11 -2.8984232 0 -2.8984232 -1.0891744 5500 1.3877578e-08 -2.8984235 0 -2.8984234 -1.0895015 5550 3.5660488e-07 -2.8984235 0 -2.8984231 -1.0894977 5600 0.00013927058 -2.8984235 0 -2.8982844 -1.0893691 5650 4.839198e-08 -2.8984235 0 -2.8984234 -1.0894672 5700 9.618225e-06 -2.8984235 0 -2.8984139 -1.0894733 5750 2.9110708e-08 -2.8984235 0 -2.8984235 -1.0894786 5800 4.4736995e-16 -2.8984235 0 -2.8984235 -1.0894761 5850 1.3593615e-05 -2.8984235 0 -2.8984099 -1.0894637 5900 3.5191252e-09 -2.8984235 0 -2.8984235 -1.0894876 5950 9.4401771e-10 -2.8984235 0 -2.8984235 -1.0894861 6000 1.7361569e-06 -2.8984235 0 -2.8984218 -1.0894834 6050 5.0701721e-08 -2.8984235 0 -2.8984234 -1.0894964 6100 7.0034159e-11 -2.8984235 0 -2.8984235 -1.0894949 6150 3.8199425e-08 -2.8984235 0 -2.8984235 -1.0894935 6200 8.0823557e-13 -2.8984235 0 -2.8984235 -1.0894936 6250 2.1674904e-09 -2.8984235 0 -2.8984235 -1.0894947 6300 9.1294834e-12 -2.8984235 0 -2.8984235 -1.0894947 6350 2.5759507e-10 -2.8984235 0 -2.8984235 -1.0894944 6400 6.0099105e-15 -2.8984235 0 -2.8984235 -1.0894945 6450 4.0211984e-13 -2.8984235 0 -2.8984235 -1.0894945 6500 2.8547562e-18 -2.8984235 0 -2.8984235 -1.0894944 6550 6.6558561e-10 -2.8984235 0 -2.8984235 -1.0894945 6600 5.9824297e-12 -2.8984235 0 -2.8984235 -1.0894945 6650 4.6825875e-16 -2.8984235 0 -2.8984235 -1.0894945 6688 7.4793648e-13 -2.8984235 0 -2.8984235 -1.0894945 Loop time of 0.934013 on 1 procs for 5688 steps with 800 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -0.790781812776473 -2.89842348858996 -2.89842348858997 Force two-norm initial, final = 1905.4669 9.7569927e-07 Force max component initial, final = 343.39191 2.9365041e-07 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 5688 5688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7529 | 0.7529 | 0.7529 | 0.0 | 80.61 Neigh | 0.013363 | 0.013363 | 0.013363 | 0.0 | 1.43 Comm | 0.011559 | 0.011559 | 0.011559 | 0.0 | 1.24 Output | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.15 Modify | 0.0094459 | 0.0094459 | 0.0094459 | 0.0 | 1.01 Other | | 0.1454 | | | 15.56 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7006 Ave neighs/atom = 8.7575 Neighbor list builds = 70 Dangerous builds = 0 Total wall time: 0:00:01