Loading examples/coreshell/log.5Oct16.coreshell.g++.1 0 → 100644 +209 −0 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) # Testsystem for core-shell model compared to Mitchel and Finchham # Hendrik Heenen, June 2014 # ------------------------ INITIALIZATION ---------------------------- units metal dimension 3 boundary p p p atom_style full # ----------------------- ATOM DEFINITION ---------------------------- fix csinfo all property/atom i_CSID read_data data.coreshell fix csinfo NULL CS-Info orthogonal box = (0 0 0) to (24.096 24.096 24.096) 1 by 1 by 1 MPI processor grid reading atoms ... 432 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 216 bonds 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors group cores type 1 2 216 atoms in group cores group shells type 3 4 216 atoms in group shells neighbor 2.0 bin comm_modify vel yes # ------------------------ FORCE FIELDS ------------------------------ kspace_style ewald 1.0e-6 pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D pair_coeff * * 0.0 1.000 0.00 0.00 0.00 pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl bond_style harmonic bond_coeff 1 63.014 0.0 bond_coeff 2 25.724 0.0 # ------------------------ Equilibration Run ------------------------------- reset_timestep 0 thermo 50 thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol compute CSequ all temp/cs cores shells # output via chunk method #compute prop all property/atom i_CSID #compute cs_chunk all chunk/atom c_prop #compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0 #fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector thermo_modify temp CSequ # velocity bias option velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ Ewald initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) G vector (1/distance) = 0.175257 estimated absolute RMS force accuracy = 1.49563e-05 estimated relative force accuracy = 1.03866e-06 KSpace vectors: actual max1d max3d = 257 5 665 kxmax kymax kzmax = 5 5 5 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 22 ghost atom cutoff = 22 binsize = 11 -> bins = 3 3 3 velocity all scale 1427 temp CSequ fix thermoberendsen all temp/berendsen 1427 1427 0.4 fix nve all nve fix_modify thermoberendsen temp CSequ # 2 fmsec timestep timestep 0.002 run 500 Ewald initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) G vector (1/distance) = 0.175257 estimated absolute RMS force accuracy = 1.49563e-05 estimated relative force accuracy = 1.03866e-06 KSpace vectors: actual max1d max3d = 257 5 665 kxmax kymax kzmax = 5 5 5 Memory usage per processor = 15.7472 Mbytes Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume 0 -635.44099 -675.09865 39.657659 1427 -20613.612 -675.09865 1.6320365 1018.8211 -1695.5518 0 2.7895988e-14 3.594347e-15 13990.5 50 -634.17327 -666.17818 32.004909 1151.6314 -4030.3308 -667.95621 37.809071 989.23282 -1694.9981 1.7780231 9.7133792 2.1917971 13990.5 100 -631.93508 -661.91226 29.977186 1078.6679 -3172.6296 -664.0672 39.333409 991.36934 -1694.7699 2.1549314 11.091424 2.1704389 13990.5 150 -630.1681 -663.12416 32.956057 1185.8565 142.25543 -665.48036 46.253767 982.97455 -1694.7087 2.3561935 11.467914 2.1652594 13990.5 200 -628.62323 -663.64923 35.025998 1260.3391 -1623.5465 -665.96879 41.661877 986.81675 -1694.4474 2.3195587 10.597709 2.9538263 13990.5 250 -627.31045 -662.01825 34.707801 1248.8894 -1510.5567 -664.50313 42.101716 987.90197 -1694.5068 2.4848735 10.392755 1.6933702 13990.5 300 -626.57622 -660.97494 34.398716 1237.7677 -1638.6653 -663.48087 41.653234 989.53228 -1694.6664 2.5059308 11.204363 2.2809764 13990.5 350 -625.91962 -665.35838 39.438756 1419.1232 -1352.4038 -667.6167 41.582459 985.53381 -1694.733 2.2583269 10.83105 1.8963306 13990.5 400 -625.24851 -660.77642 35.527912 1278.3995 -425.3358 -663.12602 43.890329 987.75201 -1694.7684 2.3495978 11.521967 2.1759207 13990.5 450 -624.67742 -662.88674 38.209317 1374.8844 1108.0844 -665.43207 46.964873 982.35206 -1694.749 2.5453361 11.002418 2.0014401 13990.5 500 -624.30218 -661.97851 37.676336 1355.7061 -999.37887 -664.60374 42.373166 987.59022 -1694.5671 2.6252269 11.153982 2.8270477 13990.5 Loop time of 8.64071 on 1 procs for 500 steps with 432 atoms Performance: 9.999 ns/day, 2.400 hours/ns, 57.866 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.824 | 7.824 | 7.824 | 0.0 | 90.55 Bond | 0.0024104 | 0.0024104 | 0.0024104 | 0.0 | 0.03 Kspace | 0.53534 | 0.53534 | 0.53534 | 0.0 | 6.20 Neigh | 0.19522 | 0.19522 | 0.19522 | 0.0 | 2.26 Comm | 0.066091 | 0.066091 | 0.066091 | 0.0 | 0.76 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.011435 | 0.011435 | 0.011435 | 0.0 | 0.13 Other | | 0.005869 | | | 0.07 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9338 ave 9338 max 9338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 297354 ave 297354 max 297354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297354 Ave neighs/atom = 688.319 Ave special neighs/atom = 1 Neighbor list builds = 22 Dangerous builds = 0 unfix thermoberendsen # ------------------------ Dynamic Run ------------------------------- run 1000 Ewald initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) G vector (1/distance) = 0.175257 estimated absolute RMS force accuracy = 1.49563e-05 estimated relative force accuracy = 1.03866e-06 KSpace vectors: actual max1d max3d = 257 5 665 kxmax kymax kzmax = 5 5 5 Memory usage per processor = 15.7472 Mbytes Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume 500 -624.30218 -661.97851 37.676336 1355.7061 -999.37887 -664.60374 42.373166 987.59022 -1694.5671 2.6252269 11.153982 2.8270477 13990.5 550 -624.30708 -662.13355 37.826467 1361.1083 326.46254 -664.76811 45.306636 984.72863 -1694.8034 2.6345547 10.879989 1.9751675 13990.5 600 -624.30994 -661.8449 37.534969 1350.6193 -984.35215 -664.36139 42.366573 987.8789 -1694.6069 2.516489 10.211098 1.7890339 13990.5 650 -624.30501 -659.20596 34.900952 1255.8396 554.8226 -661.96471 46.567453 986.05088 -1694.583 2.7587454 13.15403 2.1657286 13990.5 700 -624.30907 -661.85064 37.541572 1350.8569 -135.38668 -664.3843 44.382641 985.80654 -1694.5735 2.5336521 10.991882 2.0402026 13990.5 750 -624.30999 -660.52853 36.21854 1303.2503 1196.4145 -663.29701 47.437312 984.08773 -1694.822 2.7684838 11.681986 2.0756933 13990.5 800 -624.30488 -659.87594 35.571053 1279.9518 361.87762 -662.81183 45.49882 986.40712 -1694.7178 2.935891 11.519352 3.7801343 13990.5 850 -624.30607 -663.64735 39.341278 1415.6157 -42.214824 -666.11278 44.277011 984.33678 -1694.7266 2.4654311 11.03941 1.9211474 13990.5 900 -624.30048 -659.04455 34.744072 1250.1946 386.10592 -662.10941 45.864611 986.90301 -1694.877 3.0648637 12.126864 2.467969 13990.5 950 -624.30795 -663.3468 39.038856 1404.7337 289.90291 -665.76693 45.27444 983.7762 -1694.8176 2.420128 11.735744 2.053808 13990.5 1000 -624.303 -659.5513 35.248296 1268.3381 -896.7132 -662.30776 42.985505 989.11655 -1694.4098 2.7564586 11.38686 1.8136876 13990.5 1050 -624.30433 -659.21593 34.911606 1256.223 273.26272 -661.98578 45.834363 986.93885 -1694.759 2.7698415 12.201066 1.9804734 13990.5 1100 -624.3035 -660.37975 36.076254 1298.1305 40.2604 -662.88712 45.266447 986.77782 -1694.9314 2.5073688 11.366839 2.2452799 13990.5 1150 -624.30832 -658.16356 33.855242 1218.2119 905.45817 -660.85689 47.381273 986.61927 -1694.8574 2.6933378 13.157497 2.3062872 13990.5 1200 -624.30971 -665.57285 41.263142 1484.77 -2010.9356 -667.71783 39.858615 987.32002 -1694.8965 2.1449751 9.3563352 1.7115187 13990.5 1250 -624.3069 -662.41936 38.112468 1371.3994 223.85833 -665.01906 45.021425 984.67299 -1694.7135 2.5997021 10.137667 1.8129534 13990.5 1300 -624.3116 -661.73044 37.418835 1346.4405 524.83698 -664.46475 45.716001 983.98856 -1694.1693 2.734311 11.475107 2.5468008 13990.5 1350 -624.30917 -661.34529 37.036121 1332.6693 399.81653 -663.86813 45.373759 985.3362 -1694.5781 2.5228434 10.819603 2.2048214 13990.5 1400 -624.31545 -660.75213 36.43668 1311.0996 193.18853 -663.43944 45.172084 985.90744 -1694.519 2.6873128 10.597955 1.9090871 13990.5 1450 -624.30419 -660.88131 36.577122 1316.1532 530.40423 -663.62017 46.21726 984.89723 -1694.7347 2.7388564 12.015146 2.6454091 13990.5 1500 -624.30236 -660.40336 36.100999 1299.0209 -759.2259 -663.48374 43.382233 987.65506 -1694.521 3.0803837 12.48163 2.2113083 13990.5 Loop time of 17.2383 on 1 procs for 1000 steps with 432 atoms Performance: 10.024 ns/day, 2.394 hours/ns, 58.011 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.619 | 15.619 | 15.619 | 0.0 | 90.61 Bond | 0.0048032 | 0.0048032 | 0.0048032 | 0.0 | 0.03 Kspace | 1.068 | 1.068 | 1.068 | 0.0 | 6.20 Neigh | 0.39623 | 0.39623 | 0.39623 | 0.0 | 2.30 Comm | 0.13052 | 0.13052 | 0.13052 | 0.0 | 0.76 Output | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.00 Modify | 0.0071197 | 0.0071197 | 0.0071197 | 0.0 | 0.04 Other | | 0.01175 | | | 0.07 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9327 ave 9327 max 9327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 297525 ave 297525 max 297525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297525 Ave neighs/atom = 688.715 Ave special neighs/atom = 1 Neighbor list builds = 45 Dangerous builds = 0 Total wall time: 0:00:25 examples/coreshell/log.5Oct16.coreshell.g++.4 0 → 100644 +209 −0 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) # Testsystem for core-shell model compared to Mitchel and Finchham # Hendrik Heenen, June 2014 # ------------------------ INITIALIZATION ---------------------------- units metal dimension 3 boundary p p p atom_style full # ----------------------- ATOM DEFINITION ---------------------------- fix csinfo all property/atom i_CSID read_data data.coreshell fix csinfo NULL CS-Info orthogonal box = (0 0 0) to (24.096 24.096 24.096) 1 by 2 by 2 MPI processor grid reading atoms ... 432 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 216 bonds 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors group cores type 1 2 216 atoms in group cores group shells type 3 4 216 atoms in group shells neighbor 2.0 bin comm_modify vel yes # ------------------------ FORCE FIELDS ------------------------------ kspace_style ewald 1.0e-6 pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D pair_coeff * * 0.0 1.000 0.00 0.00 0.00 pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl bond_style harmonic bond_coeff 1 63.014 0.0 bond_coeff 2 25.724 0.0 # ------------------------ Equilibration Run ------------------------------- reset_timestep 0 thermo 50 thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol compute CSequ all temp/cs cores shells # output via chunk method #compute prop all property/atom i_CSID #compute cs_chunk all chunk/atom c_prop #compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0 #fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector thermo_modify temp CSequ # velocity bias option velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ Ewald initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) G vector (1/distance) = 0.175257 estimated absolute RMS force accuracy = 1.49563e-05 estimated relative force accuracy = 1.03866e-06 KSpace vectors: actual max1d max3d = 257 5 665 kxmax kymax kzmax = 5 5 5 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 22 ghost atom cutoff = 22 binsize = 11 -> bins = 3 3 3 velocity all scale 1427 temp CSequ fix thermoberendsen all temp/berendsen 1427 1427 0.4 fix nve all nve fix_modify thermoberendsen temp CSequ # 2 fmsec timestep timestep 0.002 run 500 Ewald initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) G vector (1/distance) = 0.175257 estimated absolute RMS force accuracy = 1.49563e-05 estimated relative force accuracy = 1.03866e-06 KSpace vectors: actual max1d max3d = 257 5 665 kxmax kymax kzmax = 5 5 5 Memory usage per processor = 15.2111 Mbytes Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume 0 -635.44099 -675.09865 39.657659 1427 -20613.612 -675.09865 1.6320365 1018.8211 -1695.5518 0 2.9851021e-14 4.2188475e-15 13990.5 50 -634.17349 -666.17817 32.004686 1151.6234 -4030.346 -667.9562 37.809075 989.23283 -1694.9981 1.7780241 9.7133824 2.1917971 13990.5 100 -631.93518 -661.91229 29.977104 1078.665 -3172.6554 -664.06722 39.333371 991.36935 -1694.7699 2.1549316 11.09144 2.1704351 13990.5 150 -630.16821 -663.12421 32.956001 1185.8545 142.23746 -665.48039 46.253735 982.97455 -1694.7087 2.3561823 11.467862 2.1651502 13990.5 200 -628.62229 -663.64928 35.026994 1260.375 -1623.495 -665.96883 41.661825 986.81676 -1694.4474 2.3195535 10.597709 2.9538127 13990.5 250 -627.31146 -662.01843 34.706969 1248.8595 -1510.677 -664.50329 42.10159 987.90193 -1694.5068 2.4848607 10.392642 1.6933333 13990.5 300 -626.57662 -660.97479 34.398174 1237.7482 -1638.7013 -663.48072 41.653268 989.53239 -1694.6664 2.5059279 11.204558 2.2814875 13990.5 350 -625.91972 -665.3583 39.438581 1419.1169 -1352.428 -667.61665 41.5825 985.53386 -1694.733 2.2583465 10.831573 1.8963653 13990.5 400 -625.24854 -660.77581 35.527271 1278.3764 -424.57407 -663.12561 43.89225 987.75056 -1694.7684 2.3497967 11.523588 2.1775908 13990.5 450 -624.67739 -662.88749 38.210098 1374.9125 1107.8255 -665.43273 46.964166 982.35231 -1694.7492 2.5452345 11.00224 2.0018738 13990.5 500 -624.30227 -661.98003 37.677766 1355.7576 -999.27326 -664.60512 42.373091 987.58943 -1694.5676 2.6250858 11.151835 2.8270448 13990.5 Loop time of 2.40619 on 4 procs for 500 steps with 432 atoms Performance: 35.907 ns/day, 0.668 hours/ns, 207.797 timesteps/s 99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7876 | 1.9016 | 2.0542 | 7.0 | 79.03 Bond | 0.00064754 | 0.0006901 | 0.00074625 | 0.1 | 0.03 Kspace | 0.16854 | 0.31596 | 0.42594 | 16.5 | 13.13 Neigh | 0.051607 | 0.051768 | 0.051931 | 0.1 | 2.15 Comm | 0.11933 | 0.12412 | 0.12769 | 0.9 | 5.16 Output | 0.00039911 | 0.00042087 | 0.00047565 | 0.2 | 0.02 Modify | 0.0059447 | 0.0063215 | 0.0067348 | 0.4 | 0.26 Other | | 0.005341 | | | 0.22 Nlocal: 108 ave 119 max 102 min Histogram: 1 1 1 0 0 0 0 0 0 1 Nghost: 6516 ave 6545 max 6491 min Histogram: 1 0 0 1 1 0 0 0 0 1 Neighs: 74337.8 ave 81248 max 69989 min Histogram: 1 0 2 0 0 0 0 0 0 1 Total # of neighbors = 297351 Ave neighs/atom = 688.312 Ave special neighs/atom = 1 Neighbor list builds = 22 Dangerous builds = 0 unfix thermoberendsen # ------------------------ Dynamic Run ------------------------------- run 1000 Ewald initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) G vector (1/distance) = 0.175257 estimated absolute RMS force accuracy = 1.49563e-05 estimated relative force accuracy = 1.03866e-06 KSpace vectors: actual max1d max3d = 257 5 665 kxmax kymax kzmax = 5 5 5 Memory usage per processor = 15.213 Mbytes Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume 500 -624.30215 -661.98003 37.677882 1355.7618 -999.26443 -664.60512 42.373091 987.58943 -1694.5676 2.6250858 11.151835 2.8270448 13990.5 550 -624.30702 -662.13315 37.826126 1361.096 330.71041 -664.76759 45.316349 984.7201 -1694.804 2.6344423 10.876902 1.9726348 13990.5 600 -624.31001 -661.82602 37.516015 1349.9373 -978.11503 -664.34272 42.382797 987.88159 -1694.6071 2.5166949 10.21416 1.787289 13990.5 650 -624.30516 -659.19843 34.893268 1255.5631 548.43865 -661.95754 46.556222 986.06829 -1694.582 2.7591048 13.16005 2.1511562 13990.5 700 -624.30926 -661.91108 37.601819 1353.0248 -175.1339 -664.4528 44.284398 985.834 -1694.5712 2.5417263 10.972065 1.9847042 13990.5 750 -624.30955 -660.4096 36.100048 1298.9866 1222.5932 -663.20741 47.511377 984.09471 -1694.8135 2.7978144 11.761903 2.1481489 13990.5 800 -624.30447 -660.30683 36.002357 1295.4714 270.6639 -663.25589 45.210122 986.25515 -1694.7212 2.9490566 11.50988 4.0037749 13990.5 850 -624.30774 -663.65149 39.343757 1415.7049 339.356 -666.13397 45.12874 983.38616 -1694.6489 2.4824719 11.01305 2.1691298 13990.5 900 -624.30311 -658.78647 34.483353 1240.8132 309.88983 -661.8322 45.836842 987.17541 -1694.8445 3.045732 12.635589 1.9594437 13990.5 950 -624.303 -663.59545 39.292454 1413.8588 -649.78872 -665.94289 43.141981 985.63193 -1694.7168 2.347436 11.012602 2.0685819 13990.5 1000 -624.3032 -660.59776 36.294555 1305.9856 -753.87453 -663.22012 42.930848 988.41708 -1694.568 2.6223608 10.526403 1.8887197 13990.5 1050 -624.3023 -660.7017 36.399405 1309.7584 790.88591 -663.6376 46.453299 984.4785 -1694.5694 2.9359001 11.210429 2.1822375 13990.5 1100 -624.30545 -662.76291 38.457457 1383.8132 -853.19698 -665.29416 42.533854 986.84955 -1694.6776 2.5312537 10.517674 2.6445601 13990.5 1150 -624.31539 -663.03811 38.722722 1393.3582 -380.13868 -665.58847 43.476852 985.81618 -1694.8815 2.5503626 10.818389 1.9559813 13990.5 1200 -624.3093 -659.85835 35.549055 1279.1603 44.140107 -662.93041 44.773497 986.67501 -1694.3789 3.0720506 11.310516 2.2601607 13990.5 1250 -624.30277 -663.46462 39.161852 1409.1594 -352.57297 -666.0144 43.477124 984.93408 -1694.4256 2.5497829 10.720231 1.8458373 13990.5 1300 -624.30329 -660.15937 35.85608 1290.2079 -348.83001 -662.73568 43.884677 988.07413 -1694.6945 2.5763161 11.369766 2.2580977 13990.5 1350 -624.30469 -662.72631 38.421619 1382.5236 1338.9038 -665.20399 47.35379 982.28307 -1694.8408 2.4776776 10.587886 1.7677665 13990.5 1400 -624.30499 -662.12513 37.820139 1360.8806 132.00801 -664.73589 44.55252 985.34275 -1694.6312 2.6107622 11.193448 2.1613441 13990.5 1450 -624.30207 -661.42856 37.126485 1335.9209 2069.8075 -664.07373 49.544418 981.20445 -1694.8226 2.6451763 13.011189 3.3987593 13990.5 1500 -624.29727 -656.99924 32.701969 1176.7137 504.56835 -660.08591 46.605885 987.7602 -1694.452 3.0866635 13.271242 3.025272 13990.5 Loop time of 4.96339 on 4 procs for 1000 steps with 432 atoms Performance: 34.815 ns/day, 0.689 hours/ns, 201.475 timesteps/s 99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6491 | 3.8484 | 4.2642 | 12.4 | 77.54 Bond | 0.0013638 | 0.0014506 | 0.0016019 | 0.2 | 0.03 Kspace | 0.3347 | 0.73521 | 0.92903 | 27.3 | 14.81 Neigh | 0.10979 | 0.11008 | 0.11042 | 0.1 | 2.22 Comm | 0.23785 | 0.25289 | 0.2601 | 1.8 | 5.10 Output | 0.0008378 | 0.00088245 | 0.00098872 | 0.2 | 0.02 Modify | 0.0022187 | 0.0024077 | 0.0026662 | 0.3 | 0.05 Other | | 0.01206 | | | 0.24 Nlocal: 108 ave 112 max 102 min Histogram: 1 0 0 0 1 0 0 0 0 2 Nghost: 6500.75 ave 6612 max 6392 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 74275 ave 77543 max 69706 min Histogram: 1 0 0 0 0 1 0 1 0 1 Total # of neighbors = 297100 Ave neighs/atom = 687.731 Ave special neighs/atom = 1 Neighbor list builds = 45 Dangerous builds = 0 Total wall time: 0:00:07 Loading
examples/coreshell/log.5Oct16.coreshell.g++.1 0 → 100644 +209 −0 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) # Testsystem for core-shell model compared to Mitchel and Finchham # Hendrik Heenen, June 2014 # ------------------------ INITIALIZATION ---------------------------- units metal dimension 3 boundary p p p atom_style full # ----------------------- ATOM DEFINITION ---------------------------- fix csinfo all property/atom i_CSID read_data data.coreshell fix csinfo NULL CS-Info orthogonal box = (0 0 0) to (24.096 24.096 24.096) 1 by 1 by 1 MPI processor grid reading atoms ... 432 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 216 bonds 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors group cores type 1 2 216 atoms in group cores group shells type 3 4 216 atoms in group shells neighbor 2.0 bin comm_modify vel yes # ------------------------ FORCE FIELDS ------------------------------ kspace_style ewald 1.0e-6 pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D pair_coeff * * 0.0 1.000 0.00 0.00 0.00 pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl bond_style harmonic bond_coeff 1 63.014 0.0 bond_coeff 2 25.724 0.0 # ------------------------ Equilibration Run ------------------------------- reset_timestep 0 thermo 50 thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol compute CSequ all temp/cs cores shells # output via chunk method #compute prop all property/atom i_CSID #compute cs_chunk all chunk/atom c_prop #compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0 #fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector thermo_modify temp CSequ # velocity bias option velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ Ewald initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) G vector (1/distance) = 0.175257 estimated absolute RMS force accuracy = 1.49563e-05 estimated relative force accuracy = 1.03866e-06 KSpace vectors: actual max1d max3d = 257 5 665 kxmax kymax kzmax = 5 5 5 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 22 ghost atom cutoff = 22 binsize = 11 -> bins = 3 3 3 velocity all scale 1427 temp CSequ fix thermoberendsen all temp/berendsen 1427 1427 0.4 fix nve all nve fix_modify thermoberendsen temp CSequ # 2 fmsec timestep timestep 0.002 run 500 Ewald initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) G vector (1/distance) = 0.175257 estimated absolute RMS force accuracy = 1.49563e-05 estimated relative force accuracy = 1.03866e-06 KSpace vectors: actual max1d max3d = 257 5 665 kxmax kymax kzmax = 5 5 5 Memory usage per processor = 15.7472 Mbytes Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume 0 -635.44099 -675.09865 39.657659 1427 -20613.612 -675.09865 1.6320365 1018.8211 -1695.5518 0 2.7895988e-14 3.594347e-15 13990.5 50 -634.17327 -666.17818 32.004909 1151.6314 -4030.3308 -667.95621 37.809071 989.23282 -1694.9981 1.7780231 9.7133792 2.1917971 13990.5 100 -631.93508 -661.91226 29.977186 1078.6679 -3172.6296 -664.0672 39.333409 991.36934 -1694.7699 2.1549314 11.091424 2.1704389 13990.5 150 -630.1681 -663.12416 32.956057 1185.8565 142.25543 -665.48036 46.253767 982.97455 -1694.7087 2.3561935 11.467914 2.1652594 13990.5 200 -628.62323 -663.64923 35.025998 1260.3391 -1623.5465 -665.96879 41.661877 986.81675 -1694.4474 2.3195587 10.597709 2.9538263 13990.5 250 -627.31045 -662.01825 34.707801 1248.8894 -1510.5567 -664.50313 42.101716 987.90197 -1694.5068 2.4848735 10.392755 1.6933702 13990.5 300 -626.57622 -660.97494 34.398716 1237.7677 -1638.6653 -663.48087 41.653234 989.53228 -1694.6664 2.5059308 11.204363 2.2809764 13990.5 350 -625.91962 -665.35838 39.438756 1419.1232 -1352.4038 -667.6167 41.582459 985.53381 -1694.733 2.2583269 10.83105 1.8963306 13990.5 400 -625.24851 -660.77642 35.527912 1278.3995 -425.3358 -663.12602 43.890329 987.75201 -1694.7684 2.3495978 11.521967 2.1759207 13990.5 450 -624.67742 -662.88674 38.209317 1374.8844 1108.0844 -665.43207 46.964873 982.35206 -1694.749 2.5453361 11.002418 2.0014401 13990.5 500 -624.30218 -661.97851 37.676336 1355.7061 -999.37887 -664.60374 42.373166 987.59022 -1694.5671 2.6252269 11.153982 2.8270477 13990.5 Loop time of 8.64071 on 1 procs for 500 steps with 432 atoms Performance: 9.999 ns/day, 2.400 hours/ns, 57.866 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.824 | 7.824 | 7.824 | 0.0 | 90.55 Bond | 0.0024104 | 0.0024104 | 0.0024104 | 0.0 | 0.03 Kspace | 0.53534 | 0.53534 | 0.53534 | 0.0 | 6.20 Neigh | 0.19522 | 0.19522 | 0.19522 | 0.0 | 2.26 Comm | 0.066091 | 0.066091 | 0.066091 | 0.0 | 0.76 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.011435 | 0.011435 | 0.011435 | 0.0 | 0.13 Other | | 0.005869 | | | 0.07 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9338 ave 9338 max 9338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 297354 ave 297354 max 297354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297354 Ave neighs/atom = 688.319 Ave special neighs/atom = 1 Neighbor list builds = 22 Dangerous builds = 0 unfix thermoberendsen # ------------------------ Dynamic Run ------------------------------- run 1000 Ewald initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) G vector (1/distance) = 0.175257 estimated absolute RMS force accuracy = 1.49563e-05 estimated relative force accuracy = 1.03866e-06 KSpace vectors: actual max1d max3d = 257 5 665 kxmax kymax kzmax = 5 5 5 Memory usage per processor = 15.7472 Mbytes Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume 500 -624.30218 -661.97851 37.676336 1355.7061 -999.37887 -664.60374 42.373166 987.59022 -1694.5671 2.6252269 11.153982 2.8270477 13990.5 550 -624.30708 -662.13355 37.826467 1361.1083 326.46254 -664.76811 45.306636 984.72863 -1694.8034 2.6345547 10.879989 1.9751675 13990.5 600 -624.30994 -661.8449 37.534969 1350.6193 -984.35215 -664.36139 42.366573 987.8789 -1694.6069 2.516489 10.211098 1.7890339 13990.5 650 -624.30501 -659.20596 34.900952 1255.8396 554.8226 -661.96471 46.567453 986.05088 -1694.583 2.7587454 13.15403 2.1657286 13990.5 700 -624.30907 -661.85064 37.541572 1350.8569 -135.38668 -664.3843 44.382641 985.80654 -1694.5735 2.5336521 10.991882 2.0402026 13990.5 750 -624.30999 -660.52853 36.21854 1303.2503 1196.4145 -663.29701 47.437312 984.08773 -1694.822 2.7684838 11.681986 2.0756933 13990.5 800 -624.30488 -659.87594 35.571053 1279.9518 361.87762 -662.81183 45.49882 986.40712 -1694.7178 2.935891 11.519352 3.7801343 13990.5 850 -624.30607 -663.64735 39.341278 1415.6157 -42.214824 -666.11278 44.277011 984.33678 -1694.7266 2.4654311 11.03941 1.9211474 13990.5 900 -624.30048 -659.04455 34.744072 1250.1946 386.10592 -662.10941 45.864611 986.90301 -1694.877 3.0648637 12.126864 2.467969 13990.5 950 -624.30795 -663.3468 39.038856 1404.7337 289.90291 -665.76693 45.27444 983.7762 -1694.8176 2.420128 11.735744 2.053808 13990.5 1000 -624.303 -659.5513 35.248296 1268.3381 -896.7132 -662.30776 42.985505 989.11655 -1694.4098 2.7564586 11.38686 1.8136876 13990.5 1050 -624.30433 -659.21593 34.911606 1256.223 273.26272 -661.98578 45.834363 986.93885 -1694.759 2.7698415 12.201066 1.9804734 13990.5 1100 -624.3035 -660.37975 36.076254 1298.1305 40.2604 -662.88712 45.266447 986.77782 -1694.9314 2.5073688 11.366839 2.2452799 13990.5 1150 -624.30832 -658.16356 33.855242 1218.2119 905.45817 -660.85689 47.381273 986.61927 -1694.8574 2.6933378 13.157497 2.3062872 13990.5 1200 -624.30971 -665.57285 41.263142 1484.77 -2010.9356 -667.71783 39.858615 987.32002 -1694.8965 2.1449751 9.3563352 1.7115187 13990.5 1250 -624.3069 -662.41936 38.112468 1371.3994 223.85833 -665.01906 45.021425 984.67299 -1694.7135 2.5997021 10.137667 1.8129534 13990.5 1300 -624.3116 -661.73044 37.418835 1346.4405 524.83698 -664.46475 45.716001 983.98856 -1694.1693 2.734311 11.475107 2.5468008 13990.5 1350 -624.30917 -661.34529 37.036121 1332.6693 399.81653 -663.86813 45.373759 985.3362 -1694.5781 2.5228434 10.819603 2.2048214 13990.5 1400 -624.31545 -660.75213 36.43668 1311.0996 193.18853 -663.43944 45.172084 985.90744 -1694.519 2.6873128 10.597955 1.9090871 13990.5 1450 -624.30419 -660.88131 36.577122 1316.1532 530.40423 -663.62017 46.21726 984.89723 -1694.7347 2.7388564 12.015146 2.6454091 13990.5 1500 -624.30236 -660.40336 36.100999 1299.0209 -759.2259 -663.48374 43.382233 987.65506 -1694.521 3.0803837 12.48163 2.2113083 13990.5 Loop time of 17.2383 on 1 procs for 1000 steps with 432 atoms Performance: 10.024 ns/day, 2.394 hours/ns, 58.011 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.619 | 15.619 | 15.619 | 0.0 | 90.61 Bond | 0.0048032 | 0.0048032 | 0.0048032 | 0.0 | 0.03 Kspace | 1.068 | 1.068 | 1.068 | 0.0 | 6.20 Neigh | 0.39623 | 0.39623 | 0.39623 | 0.0 | 2.30 Comm | 0.13052 | 0.13052 | 0.13052 | 0.0 | 0.76 Output | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.00 Modify | 0.0071197 | 0.0071197 | 0.0071197 | 0.0 | 0.04 Other | | 0.01175 | | | 0.07 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9327 ave 9327 max 9327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 297525 ave 297525 max 297525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297525 Ave neighs/atom = 688.715 Ave special neighs/atom = 1 Neighbor list builds = 45 Dangerous builds = 0 Total wall time: 0:00:25
examples/coreshell/log.5Oct16.coreshell.g++.4 0 → 100644 +209 −0 Original line number Diff line number Diff line LAMMPS (5 Oct 2016) # Testsystem for core-shell model compared to Mitchel and Finchham # Hendrik Heenen, June 2014 # ------------------------ INITIALIZATION ---------------------------- units metal dimension 3 boundary p p p atom_style full # ----------------------- ATOM DEFINITION ---------------------------- fix csinfo all property/atom i_CSID read_data data.coreshell fix csinfo NULL CS-Info orthogonal box = (0 0 0) to (24.096 24.096 24.096) 1 by 2 by 2 MPI processor grid reading atoms ... 432 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 216 bonds 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors group cores type 1 2 216 atoms in group cores group shells type 3 4 216 atoms in group shells neighbor 2.0 bin comm_modify vel yes # ------------------------ FORCE FIELDS ------------------------------ kspace_style ewald 1.0e-6 pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D pair_coeff * * 0.0 1.000 0.00 0.00 0.00 pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl bond_style harmonic bond_coeff 1 63.014 0.0 bond_coeff 2 25.724 0.0 # ------------------------ Equilibration Run ------------------------------- reset_timestep 0 thermo 50 thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol compute CSequ all temp/cs cores shells # output via chunk method #compute prop all property/atom i_CSID #compute cs_chunk all chunk/atom c_prop #compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0 #fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector thermo_modify temp CSequ # velocity bias option velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ Ewald initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) G vector (1/distance) = 0.175257 estimated absolute RMS force accuracy = 1.49563e-05 estimated relative force accuracy = 1.03866e-06 KSpace vectors: actual max1d max3d = 257 5 665 kxmax kymax kzmax = 5 5 5 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 22 ghost atom cutoff = 22 binsize = 11 -> bins = 3 3 3 velocity all scale 1427 temp CSequ fix thermoberendsen all temp/berendsen 1427 1427 0.4 fix nve all nve fix_modify thermoberendsen temp CSequ # 2 fmsec timestep timestep 0.002 run 500 Ewald initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) G vector (1/distance) = 0.175257 estimated absolute RMS force accuracy = 1.49563e-05 estimated relative force accuracy = 1.03866e-06 KSpace vectors: actual max1d max3d = 257 5 665 kxmax kymax kzmax = 5 5 5 Memory usage per processor = 15.2111 Mbytes Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume 0 -635.44099 -675.09865 39.657659 1427 -20613.612 -675.09865 1.6320365 1018.8211 -1695.5518 0 2.9851021e-14 4.2188475e-15 13990.5 50 -634.17349 -666.17817 32.004686 1151.6234 -4030.346 -667.9562 37.809075 989.23283 -1694.9981 1.7780241 9.7133824 2.1917971 13990.5 100 -631.93518 -661.91229 29.977104 1078.665 -3172.6554 -664.06722 39.333371 991.36935 -1694.7699 2.1549316 11.09144 2.1704351 13990.5 150 -630.16821 -663.12421 32.956001 1185.8545 142.23746 -665.48039 46.253735 982.97455 -1694.7087 2.3561823 11.467862 2.1651502 13990.5 200 -628.62229 -663.64928 35.026994 1260.375 -1623.495 -665.96883 41.661825 986.81676 -1694.4474 2.3195535 10.597709 2.9538127 13990.5 250 -627.31146 -662.01843 34.706969 1248.8595 -1510.677 -664.50329 42.10159 987.90193 -1694.5068 2.4848607 10.392642 1.6933333 13990.5 300 -626.57662 -660.97479 34.398174 1237.7482 -1638.7013 -663.48072 41.653268 989.53239 -1694.6664 2.5059279 11.204558 2.2814875 13990.5 350 -625.91972 -665.3583 39.438581 1419.1169 -1352.428 -667.61665 41.5825 985.53386 -1694.733 2.2583465 10.831573 1.8963653 13990.5 400 -625.24854 -660.77581 35.527271 1278.3764 -424.57407 -663.12561 43.89225 987.75056 -1694.7684 2.3497967 11.523588 2.1775908 13990.5 450 -624.67739 -662.88749 38.210098 1374.9125 1107.8255 -665.43273 46.964166 982.35231 -1694.7492 2.5452345 11.00224 2.0018738 13990.5 500 -624.30227 -661.98003 37.677766 1355.7576 -999.27326 -664.60512 42.373091 987.58943 -1694.5676 2.6250858 11.151835 2.8270448 13990.5 Loop time of 2.40619 on 4 procs for 500 steps with 432 atoms Performance: 35.907 ns/day, 0.668 hours/ns, 207.797 timesteps/s 99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7876 | 1.9016 | 2.0542 | 7.0 | 79.03 Bond | 0.00064754 | 0.0006901 | 0.00074625 | 0.1 | 0.03 Kspace | 0.16854 | 0.31596 | 0.42594 | 16.5 | 13.13 Neigh | 0.051607 | 0.051768 | 0.051931 | 0.1 | 2.15 Comm | 0.11933 | 0.12412 | 0.12769 | 0.9 | 5.16 Output | 0.00039911 | 0.00042087 | 0.00047565 | 0.2 | 0.02 Modify | 0.0059447 | 0.0063215 | 0.0067348 | 0.4 | 0.26 Other | | 0.005341 | | | 0.22 Nlocal: 108 ave 119 max 102 min Histogram: 1 1 1 0 0 0 0 0 0 1 Nghost: 6516 ave 6545 max 6491 min Histogram: 1 0 0 1 1 0 0 0 0 1 Neighs: 74337.8 ave 81248 max 69989 min Histogram: 1 0 2 0 0 0 0 0 0 1 Total # of neighbors = 297351 Ave neighs/atom = 688.312 Ave special neighs/atom = 1 Neighbor list builds = 22 Dangerous builds = 0 unfix thermoberendsen # ------------------------ Dynamic Run ------------------------------- run 1000 Ewald initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) G vector (1/distance) = 0.175257 estimated absolute RMS force accuracy = 1.49563e-05 estimated relative force accuracy = 1.03866e-06 KSpace vectors: actual max1d max3d = 257 5 665 kxmax kymax kzmax = 5 5 5 Memory usage per processor = 15.213 Mbytes Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume 500 -624.30215 -661.98003 37.677882 1355.7618 -999.26443 -664.60512 42.373091 987.58943 -1694.5676 2.6250858 11.151835 2.8270448 13990.5 550 -624.30702 -662.13315 37.826126 1361.096 330.71041 -664.76759 45.316349 984.7201 -1694.804 2.6344423 10.876902 1.9726348 13990.5 600 -624.31001 -661.82602 37.516015 1349.9373 -978.11503 -664.34272 42.382797 987.88159 -1694.6071 2.5166949 10.21416 1.787289 13990.5 650 -624.30516 -659.19843 34.893268 1255.5631 548.43865 -661.95754 46.556222 986.06829 -1694.582 2.7591048 13.16005 2.1511562 13990.5 700 -624.30926 -661.91108 37.601819 1353.0248 -175.1339 -664.4528 44.284398 985.834 -1694.5712 2.5417263 10.972065 1.9847042 13990.5 750 -624.30955 -660.4096 36.100048 1298.9866 1222.5932 -663.20741 47.511377 984.09471 -1694.8135 2.7978144 11.761903 2.1481489 13990.5 800 -624.30447 -660.30683 36.002357 1295.4714 270.6639 -663.25589 45.210122 986.25515 -1694.7212 2.9490566 11.50988 4.0037749 13990.5 850 -624.30774 -663.65149 39.343757 1415.7049 339.356 -666.13397 45.12874 983.38616 -1694.6489 2.4824719 11.01305 2.1691298 13990.5 900 -624.30311 -658.78647 34.483353 1240.8132 309.88983 -661.8322 45.836842 987.17541 -1694.8445 3.045732 12.635589 1.9594437 13990.5 950 -624.303 -663.59545 39.292454 1413.8588 -649.78872 -665.94289 43.141981 985.63193 -1694.7168 2.347436 11.012602 2.0685819 13990.5 1000 -624.3032 -660.59776 36.294555 1305.9856 -753.87453 -663.22012 42.930848 988.41708 -1694.568 2.6223608 10.526403 1.8887197 13990.5 1050 -624.3023 -660.7017 36.399405 1309.7584 790.88591 -663.6376 46.453299 984.4785 -1694.5694 2.9359001 11.210429 2.1822375 13990.5 1100 -624.30545 -662.76291 38.457457 1383.8132 -853.19698 -665.29416 42.533854 986.84955 -1694.6776 2.5312537 10.517674 2.6445601 13990.5 1150 -624.31539 -663.03811 38.722722 1393.3582 -380.13868 -665.58847 43.476852 985.81618 -1694.8815 2.5503626 10.818389 1.9559813 13990.5 1200 -624.3093 -659.85835 35.549055 1279.1603 44.140107 -662.93041 44.773497 986.67501 -1694.3789 3.0720506 11.310516 2.2601607 13990.5 1250 -624.30277 -663.46462 39.161852 1409.1594 -352.57297 -666.0144 43.477124 984.93408 -1694.4256 2.5497829 10.720231 1.8458373 13990.5 1300 -624.30329 -660.15937 35.85608 1290.2079 -348.83001 -662.73568 43.884677 988.07413 -1694.6945 2.5763161 11.369766 2.2580977 13990.5 1350 -624.30469 -662.72631 38.421619 1382.5236 1338.9038 -665.20399 47.35379 982.28307 -1694.8408 2.4776776 10.587886 1.7677665 13990.5 1400 -624.30499 -662.12513 37.820139 1360.8806 132.00801 -664.73589 44.55252 985.34275 -1694.6312 2.6107622 11.193448 2.1613441 13990.5 1450 -624.30207 -661.42856 37.126485 1335.9209 2069.8075 -664.07373 49.544418 981.20445 -1694.8226 2.6451763 13.011189 3.3987593 13990.5 1500 -624.29727 -656.99924 32.701969 1176.7137 504.56835 -660.08591 46.605885 987.7602 -1694.452 3.0866635 13.271242 3.025272 13990.5 Loop time of 4.96339 on 4 procs for 1000 steps with 432 atoms Performance: 34.815 ns/day, 0.689 hours/ns, 201.475 timesteps/s 99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6491 | 3.8484 | 4.2642 | 12.4 | 77.54 Bond | 0.0013638 | 0.0014506 | 0.0016019 | 0.2 | 0.03 Kspace | 0.3347 | 0.73521 | 0.92903 | 27.3 | 14.81 Neigh | 0.10979 | 0.11008 | 0.11042 | 0.1 | 2.22 Comm | 0.23785 | 0.25289 | 0.2601 | 1.8 | 5.10 Output | 0.0008378 | 0.00088245 | 0.00098872 | 0.2 | 0.02 Modify | 0.0022187 | 0.0024077 | 0.0026662 | 0.3 | 0.05 Other | | 0.01206 | | | 0.24 Nlocal: 108 ave 112 max 102 min Histogram: 1 0 0 0 1 0 0 0 0 2 Nghost: 6500.75 ave 6612 max 6392 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 74275 ave 77543 max 69706 min Histogram: 1 0 0 0 0 1 0 1 0 1 Total # of neighbors = 297100 Ave neighs/atom = 687.731 Ave special neighs/atom = 1 Neighbor list builds = 45 Dangerous builds = 0 Total wall time: 0:00:07
