# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.165284737944603*${_u_distance} variable latticeconst_converted equal 4.165284737944603*1 lattice fcc ${latticeconst_converted} lattice fcc 4.1652847379446 Lattice spacing in x,y,z = 4.16528 4.16528 4.16528 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (41.6528 41.6528 41.6528) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000526905 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 kim_interactions Au #=== BEGIN kim_interactions ================================== pair_style reax/c /tmp/kim-simulator-model-parameter-file-directory-XXXXXX9jXW5s/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXX9jXW5s/ffield.reax.AuO Au Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX9jXW5s/ffield.reax.AuO with DATE: 2011-02-18 fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 72266.011377637 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 72266.011377637/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 72266.011377637/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 72266.011377637/(1*1*${_u_distance}) variable V0_metal equal 72266.011377637/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 72266.011377637*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 72266.011377637 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1000 timestep ${timestep_converted} timestep 1 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1000 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*0.986923266716013 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1000 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso 0 0 1000 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/23.0605480120695 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/23.0605480120695 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/0.986923266716013 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 7 7 7 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 618.4 | 618.4 | 618.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -342336.93 -14845.134 -345831.35 -14996.667 293.15 293.15 72266.011 72266.011 2210.3752 2239.6627 1000 -338547.64 -14680.815 -342236.23 -14840.767 309.43861 309.43861 73064.503 73064.503 -477.78381 -484.11444 Loop time of 643.466 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.741 hours/ns, 1.554 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 543.28 | 543.28 | 543.28 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15586 | 0.15586 | 0.15586 | 0.0 | 0.02 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 99.972 | 99.972 | 99.972 | 0.0 | 15.54 Other | | 0.05645 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 977312 ave 977312 max 977312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977312 Ave neighs/atom = 244.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -338547.64 -14680.815 -342236.23 -14840.767 309.43861 309.43861 73064.503 73064.503 -477.78381 -484.11444 2000 -338915.18 -14696.753 -342448.71 -14849.981 296.43084 296.43084 72987.363 72987.363 137.84909 139.67559 Loop time of 633.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 175.906 hours/ns, 1.579 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 535.24 | 535.24 | 535.24 | 0.0 | 84.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1329 | 0.1329 | 0.1329 | 0.0 | 0.02 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 97.854 | 97.854 | 97.854 | 0.0 | 15.45 Other | | 0.03042 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983826 ave 983826 max 983826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983826 Ave neighs/atom = 245.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -338915.18 -14696.753 -342448.71 -14849.981 296.43084 296.43084 72987.363 72987.363 137.84909 139.67559 3000 -338668.08 -14686.038 -342174.89 -14838.108 294.18953 294.18953 72995.942 72995.942 793.43417 803.94717 Loop time of 635.663 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.573 hours/ns, 1.573 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 537.08 | 537.08 | 537.08 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21606 | 0.21606 | 0.21606 | 0.0 | 0.03 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 98.296 | 98.296 | 98.296 | 0.0 | 15.46 Other | | 0.06572 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983827 ave 983827 max 983827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983827 Ave neighs/atom = 245.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -338668.08 -14686.038 -342174.89 -14838.108 294.18953 294.18953 72995.942 72995.942 793.43417 803.94717 4000 -338921.8 -14697.04 -342391.14 -14847.485 291.04586 291.04586 73052.27 73052.27 -975.67421 -988.60189 Loop time of 657.15 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 182.542 hours/ns, 1.522 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 554.65 | 554.65 | 554.65 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18649 | 0.18649 | 0.18649 | 0.0 | 0.03 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 102.27 | 102.27 | 102.27 | 0.0 | 15.56 Other | | 0.04301 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984250 ave 984250 max 984250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984250 Ave neighs/atom = 246.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -338921.8 -14697.04 -342391.14 -14847.485 291.04586 291.04586 73052.27 73052.27 -975.67421 -988.60189 5000 -338716.1 -14688.12 -342175.17 -14838.12 290.18403 290.18403 73035.88 73035.88 -16.878035 -17.101669 Loop time of 648.844 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.234 hours/ns, 1.541 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 548.79 | 548.79 | 548.79 | 0.0 | 84.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16124 | 0.16124 | 0.16124 | 0.0 | 0.02 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 99.863 | 99.863 | 99.863 | 0.0 | 15.39 Other | | 0.0301 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983766 ave 983766 max 983766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983766 Ave neighs/atom = 245.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 297.361245697753, Press = 365.325468991191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -338716.1 -14688.12 -342175.17 -14838.12 290.18403 290.18403 73035.88 73035.88 -16.878034 -17.101668 6000 -338834.01 -14693.233 -342315.23 -14844.193 292.04216 292.04216 72946.408 72946.408 1269.2914 1286.1095 Loop time of 654.226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.729 hours/ns, 1.529 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 553.3 | 553.3 | 553.3 | 0.0 | 84.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19134 | 0.19134 | 0.19134 | 0.0 | 0.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 100.71 | 100.71 | 100.71 | 0.0 | 15.39 Other | | 0.02986 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983941 ave 983941 max 983941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983941 Ave neighs/atom = 245.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.43097444256, Press = 26.1233485744469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -338834.01 -14693.233 -342315.23 -14844.193 292.04216 292.04216 72946.408 72946.408 1269.2914 1286.1095 7000 -338787.57 -14691.22 -342189.87 -14838.757 285.42168 285.42168 73112.827 73112.827 -1519.2744 -1539.4048 Loop time of 648.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.109 hours/ns, 1.542 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 548.31 | 548.31 | 548.31 | 0.0 | 84.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1057 | 0.1057 | 0.1057 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 99.952 | 99.952 | 99.952 | 0.0 | 15.42 Other | | 0.02907 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984132 ave 984132 max 984132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984132 Ave neighs/atom = 246.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.16112244338, Press = 10.5534346419077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -338787.57 -14691.22 -342189.87 -14838.757 285.42168 285.42168 73112.827 73112.827 -1519.2744 -1539.4048 8000 -338820.81 -14692.661 -342351.59 -14845.77 296.20005 296.20005 73029.692 73029.692 -389.44396 -394.60409 Loop time of 638.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.277 hours/ns, 1.567 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 539.17 | 539.17 | 539.17 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13218 | 0.13218 | 0.13218 | 0.0 | 0.02 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 98.846 | 98.846 | 98.846 | 0.0 | 15.49 Other | | 0.05132 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983658 ave 983658 max 983658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983658 Ave neighs/atom = 245.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.260728917875, Press = 11.8806357032817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -338820.81 -14692.661 -342351.59 -14845.77 296.20005 296.20005 73029.692 73029.692 -389.44396 -394.60409 9000 -338760.5 -14690.045 -342300.76 -14843.566 296.99535 296.99535 73010.194 73010.194 213.62163 216.45212 Loop time of 629.311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 174.809 hours/ns, 1.589 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 530.96 | 530.96 | 530.96 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1878 | 0.1878 | 0.1878 | 0.0 | 0.03 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 98.124 | 98.124 | 98.124 | 0.0 | 15.59 Other | | 0.04315 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983865 ave 983865 max 983865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983865 Ave neighs/atom = 245.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.55512597908, Press = 12.8570537839979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -338760.5 -14690.045 -342300.76 -14843.566 296.99535 296.99535 73010.194 73010.194 213.62164 216.45212 10000 -338892.47 -14695.768 -342352.93 -14845.828 290.30052 290.30052 72981.977 72981.977 516.64017 523.48566 Loop time of 652.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.141 hours/ns, 1.533 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 551.81 | 551.81 | 551.81 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13313 | 0.13313 | 0.13313 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 100.12 | 100.12 | 100.12 | 0.0 | 15.35 Other | | 0.04432 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983728 ave 983728 max 983728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983728 Ave neighs/atom = 245.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.310381274497, Press = -4.43005140844916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -338892.47 -14695.768 -342352.93 -14845.828 290.30052 290.30052 72981.977 72981.977 516.64017 523.48566 11000 -338821 -14692.669 -342328.44 -14844.766 294.24248 294.24248 73083.601 73083.601 -1253.2809 -1269.8868 Loop time of 646.245 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.513 hours/ns, 1.547 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 545.63 | 545.63 | 545.63 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13561 | 0.13561 | 0.13561 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 100.42 | 100.42 | 100.42 | 0.0 | 15.54 Other | | 0.05631 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984003 ave 984003 max 984003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984003 Ave neighs/atom = 246.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.945342108939, Press = 0.832608618672087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -338821 -14692.669 -342328.44 -14844.766 294.24248 294.24248 73083.601 73083.601 -1253.2809 -1269.8868 12000 -338762.62 -14690.137 -342213.16 -14839.767 289.46916 289.46916 72997.971 72997.971 610.80575 618.89892 Loop time of 648.458 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.127 hours/ns, 1.542 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 547.85 | 547.85 | 547.85 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2281 | 0.2281 | 0.2281 | 0.0 | 0.04 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 100.35 | 100.35 | 100.35 | 0.0 | 15.48 Other | | 0.02966 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983467 ave 983467 max 983467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983467 Ave neighs/atom = 245.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.911173770716, Press = 2.87410560340876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -338762.62 -14690.137 -342213.16 -14839.767 289.46916 289.46916 72997.971 72997.971 610.80575 618.89892 13000 -338834.38 -14693.249 -342271.88 -14842.313 288.374 288.374 72960.093 72960.093 1088.0044 1102.4204 Loop time of 642.636 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.510 hours/ns, 1.556 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 543.35 | 543.35 | 543.35 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17917 | 0.17917 | 0.17917 | 0.0 | 0.03 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 99.059 | 99.059 | 99.059 | 0.0 | 15.41 Other | | 0.04329 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984192 ave 984192 max 984192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984192 Ave neighs/atom = 246.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.739839376134, Press = 0.0901263553253762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -338834.38 -14693.249 -342271.88 -14842.313 288.374 288.374 72960.093 72960.093 1088.0044 1102.4204 14000 -338811.81 -14692.271 -342305.04 -14843.751 293.05005 293.05005 72974.743 72974.743 743.3274 753.17649 Loop time of 635.297 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.471 hours/ns, 1.574 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 535.8 | 535.8 | 535.8 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14641 | 0.14641 | 0.14641 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 99.292 | 99.292 | 99.292 | 0.0 | 15.63 Other | | 0.05612 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984323 ave 984323 max 984323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984323 Ave neighs/atom = 246.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.79474867402, Press = -0.382379394264592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -338811.81 -14692.271 -342305.04 -14843.751 293.05005 293.05005 72974.743 72974.743 743.3274 753.17649 15000 -338890.85 -14695.698 -342259.59 -14841.781 282.6067 282.6067 73044.066 73044.066 -411.07684 -416.52361 Loop time of 631.328 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 175.369 hours/ns, 1.584 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 533.42 | 533.42 | 533.42 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14105 | 0.14105 | 0.14105 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 97.705 | 97.705 | 97.705 | 0.0 | 15.48 Other | | 0.06443 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984066 ave 984066 max 984066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984066 Ave neighs/atom = 246.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.675758264578, Press = 2.21519991103497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -338890.85 -14695.698 -342259.59 -14841.781 282.6067 282.6067 73044.066 73044.066 -411.07684 -416.52361 16000 -338770.34 -14690.472 -342285.19 -14842.891 294.86377 294.86377 73020.301 73020.301 -19.135635 -19.389182 Loop time of 635.897 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.638 hours/ns, 1.573 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 537.56 | 537.56 | 537.56 | 0.0 | 84.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14558 | 0.14558 | 0.14558 | 0.0 | 0.02 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 98.142 | 98.142 | 98.142 | 0.0 | 15.43 Other | | 0.04846 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983759 ave 983759 max 983759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983759 Ave neighs/atom = 245.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.658413396932, Press = 3.91072608566753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -338770.34 -14690.472 -342285.19 -14842.891 294.86377 294.86377 73020.301 73020.301 -19.135635 -19.389182 17000 -338915.43 -14696.764 -342357.35 -14846.02 288.7458 288.7458 72909.072 72909.072 1836.5041 1860.8378 Loop time of 636.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.767 hours/ns, 1.571 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 538.07 | 538.07 | 538.07 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17526 | 0.17526 | 0.17526 | 0.0 | 0.03 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 98.085 | 98.085 | 98.085 | 0.0 | 15.41 Other | | 0.03022 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984058 ave 984058 max 984058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984058 Ave neighs/atom = 246.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.515778226977, Press = 2.7080359061788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -338915.43 -14696.764 -342357.35 -14846.02 288.7458 288.7458 72909.072 72909.072 1836.5041 1860.8378 18000 -338789.03 -14691.283 -342362.82 -14846.257 299.80806 299.80806 73033.444 73033.444 -374.13855 -379.09589 Loop time of 630.524 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 175.145 hours/ns, 1.586 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 532.25 | 532.25 | 532.25 | 0.0 | 84.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14659 | 0.14659 | 0.14659 | 0.0 | 0.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 98.07 | 98.07 | 98.07 | 0.0 | 15.55 Other | | 0.05485 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984257 ave 984257 max 984257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984257 Ave neighs/atom = 246.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.49592408118, Press = -0.983585177539203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -338789.03 -14691.283 -342362.82 -14846.257 299.80806 299.80806 73033.444 73033.444 -374.13855 -379.09588 19000 -338891.62 -14695.731 -342386.73 -14847.294 293.20781 293.20781 73048.168 73048.168 -757.99871 -768.04219 Loop time of 600.094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.693 hours/ns, 1.666 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 507.45 | 507.45 | 507.45 | 0.0 | 84.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12232 | 0.12232 | 0.12232 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 92.451 | 92.451 | 92.451 | 0.0 | 15.41 Other | | 0.07386 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983835 ave 983835 max 983835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983835 Ave neighs/atom = 245.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.40250094211, Press = 0.995409244949538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -338891.62 -14695.731 -342386.73 -14847.294 293.20781 293.20781 73048.168 73048.168 -757.99871 -768.04219 20000 -338756.96 -14689.892 -342393.29 -14847.578 305.05469 305.05469 73009.798 73009.798 -58.811159 -59.590407 Loop time of 624.125 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 173.368 hours/ns, 1.602 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.35 | 527.35 | 527.35 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13548 | 0.13548 | 0.13548 | 0.0 | 0.02 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 96.582 | 96.582 | 96.582 | 0.0 | 15.47 Other | | 0.05595 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983806 ave 983806 max 983806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983806 Ave neighs/atom = 245.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.613450608978, Press = 2.11500621882178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -338756.96 -14689.892 -342393.29 -14847.578 305.05469 305.05469 73009.798 73009.798 -58.811159 -59.590406 21000 -338922.06 -14697.051 -342325.97 -14844.659 285.55676 285.55676 73006.693 73006.693 101.39986 102.74341 Loop time of 557.006 on 1 procs for 1000 steps with 4000 atoms Performance: 0.155 ns/day, 154.724 hours/ns, 1.795 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 470.85 | 470.85 | 470.85 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13694 | 0.13694 | 0.13694 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 85.974 | 85.974 | 85.974 | 0.0 | 15.43 Other | | 0.04614 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983846 ave 983846 max 983846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983846 Ave neighs/atom = 245.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.646513364539, Press = 0.41941093352276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -338922.06 -14697.051 -342325.97 -14844.659 285.55676 285.55676 73006.693 73006.693 101.39986 102.74341 22000 -338851.39 -14693.987 -342300.13 -14843.538 289.31736 289.31736 73012.446 73012.446 69.844676 70.770118 Loop time of 570.387 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.441 hours/ns, 1.753 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.32 | 481.32 | 481.32 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18822 | 0.18822 | 0.18822 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 88.851 | 88.851 | 88.851 | 0.0 | 15.58 Other | | 0.02917 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983899 ave 983899 max 983899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983899 Ave neighs/atom = 245.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.655874599073, Press = 3.12141012549771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -338851.39 -14693.987 -342300.13 -14843.538 289.31736 289.31736 73012.446 73012.446 69.844677 70.770119 23000 -338816.07 -14692.455 -342321.69 -14844.473 294.08894 294.08894 72968.026 72968.026 888.5151 900.28792 Loop time of 577.885 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 160.524 hours/ns, 1.730 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.88 | 487.88 | 487.88 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21222 | 0.21222 | 0.21222 | 0.0 | 0.04 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 89.747 | 89.747 | 89.747 | 0.0 | 15.53 Other | | 0.04267 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984023 ave 984023 max 984023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984023 Ave neighs/atom = 246.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.728173384931, Press = 2.83593226499701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -338816.07 -14692.455 -342321.69 -14844.473 294.08894 294.08894 72968.026 72968.026 888.5151 900.28792 24000 -338710.93 -14687.896 -342280.75 -14842.698 299.47513 299.47513 72940.843 72940.843 1509.575 1529.5769 Loop time of 571.054 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.626 hours/ns, 1.751 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.69 | 481.69 | 481.69 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16647 | 0.16647 | 0.16647 | 0.0 | 0.03 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 89.113 | 89.113 | 89.113 | 0.0 | 15.61 Other | | 0.08316 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984180 ave 984180 max 984180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984180 Ave neighs/atom = 246.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.788035369424, Press = 0.401370246415711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -338710.93 -14687.896 -342280.75 -14842.698 299.47513 299.47513 72940.843 72940.843 1509.575 1529.5769 25000 -338873.89 -14694.962 -342297.4 -14843.42 287.20134 287.20134 73007.311 73007.311 139.05658 140.89908 Loop time of 560.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 155.664 hours/ns, 1.784 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 473.2 | 473.2 | 473.2 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1258 | 0.1258 | 0.1258 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 87.037 | 87.037 | 87.037 | 0.0 | 15.53 Other | | 0.02969 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984170 ave 984170 max 984170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984170 Ave neighs/atom = 246.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.805275119516, Press = -0.493605730631667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -338873.89 -14694.962 -342297.4 -14843.42 287.20134 287.20134 73007.311 73007.311 139.05658 140.89908 26000 -338821.95 -14692.71 -342308.62 -14843.906 292.49912 292.49912 73013.357 73013.357 32.849312 33.284565 Loop time of 533.733 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 148.259 hours/ns, 1.874 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 450.37 | 450.37 | 450.37 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11879 | 0.11879 | 0.11879 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 83.213 | 83.213 | 83.213 | 0.0 | 15.59 Other | | 0.03488 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984020 ave 984020 max 984020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984020 Ave neighs/atom = 246.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.71779537307, Press = 0.703143544739356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -338821.95 -14692.71 -342308.62 -14843.906 292.49912 292.49912 73013.357 73013.357 32.849313 33.284566 27000 -338798.99 -14691.714 -342268.73 -14842.177 291.07972 291.07972 73036.6 73036.6 -280.84456 -284.56575 Loop time of 518.256 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.960 hours/ns, 1.930 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 436.81 | 436.81 | 436.81 | 0.0 | 84.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14419 | 0.14419 | 0.14419 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 81.244 | 81.244 | 81.244 | 0.0 | 15.68 Other | | 0.0538 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983928 ave 983928 max 983928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983928 Ave neighs/atom = 245.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.760901658551, Press = -0.844678555789196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -338798.99 -14691.714 -342268.73 -14842.177 291.07972 291.07972 73036.6 73036.6 -280.84456 -284.56575 28000 -338866.96 -14694.662 -342335.19 -14845.059 290.95256 290.95256 73072.698 73072.698 -1149.0544 -1164.2793 Loop time of 522.902 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.251 hours/ns, 1.912 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 441.17 | 441.17 | 441.17 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11938 | 0.11938 | 0.11938 | 0.0 | 0.02 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 81.579 | 81.579 | 81.579 | 0.0 | 15.60 Other | | 0.02945 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984197 ave 984197 max 984197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984197 Ave neighs/atom = 246.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.798841588935, Press = 0.318659366317476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -338866.96 -14694.662 -342335.19 -14845.059 290.95256 290.95256 73072.698 73072.698 -1149.0544 -1164.2793 29000 -338702.67 -14687.538 -342235.93 -14840.755 296.40832 296.40832 73035.037 73035.037 -158.70104 -160.80383 Loop time of 528.368 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.769 hours/ns, 1.893 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 445.74 | 445.74 | 445.74 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 82.483 | 82.483 | 82.483 | 0.0 | 15.61 Other | | 0.04271 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983809 ave 983809 max 983809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983809 Ave neighs/atom = 245.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.79532089635, Press = 2.11150944700532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -338702.67 -14687.538 -342235.93 -14840.755 296.40832 296.40832 73035.037 73035.037 -158.70104 -160.80383 30000 -338856.08 -14694.19 -342324.66 -14844.602 290.98232 290.98232 72893.405 72893.405 2174.3125 2203.1221 Loop time of 525.215 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.893 hours/ns, 1.904 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.52 | 442.52 | 442.52 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14998 | 0.14998 | 0.14998 | 0.0 | 0.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 82.511 | 82.511 | 82.511 | 0.0 | 15.71 Other | | 0.0292 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983781 ave 983781 max 983781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983781 Ave neighs/atom = 245.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.818942082271, Press = 0.780066017536857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -338856.08 -14694.19 -342324.66 -14844.602 290.98232 290.98232 72893.405 72893.405 2174.3125 2203.1221 31000 -338760.25 -14690.035 -342302.25 -14843.63 297.14168 297.14168 73021.802 73021.802 -63.96298 -64.810489 Loop time of 521.573 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.881 hours/ns, 1.917 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 440.01 | 440.01 | 440.01 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1201 | 0.1201 | 0.1201 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 81.387 | 81.387 | 81.387 | 0.0 | 15.60 Other | | 0.0604 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984450 ave 984450 max 984450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984450 Ave neighs/atom = 246.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.85015405647, Press = 0.194533989045949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -338760.25 -14690.035 -342302.25 -14843.63 297.14168 297.14168 73021.802 73021.802 -63.962979 -64.810488 32000 -338741.48 -14689.221 -342217.59 -14839.959 291.61308 291.61308 73086.924 73086.924 -1070.1407 -1084.3201 Loop time of 523.378 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.383 hours/ns, 1.911 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.12 | 442.12 | 442.12 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16598 | 0.16598 | 0.16598 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 81.066 | 81.066 | 81.066 | 0.0 | 15.49 Other | | 0.02963 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983819 ave 983819 max 983819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983819 Ave neighs/atom = 245.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.818440809452, Press = 1.21267186559836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -338741.48 -14689.221 -342217.59 -14839.959 291.61308 291.61308 73086.924 73086.924 -1070.1407 -1084.3201 33000 -338799.81 -14691.75 -342274.16 -14842.412 291.46572 291.46572 72977.348 72977.348 755.63144 765.64356 Loop time of 521.527 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.869 hours/ns, 1.917 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 439.35 | 439.35 | 439.35 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14309 | 0.14309 | 0.14309 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 81.987 | 81.987 | 81.987 | 0.0 | 15.72 Other | | 0.04254 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983686 ave 983686 max 983686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983686 Ave neighs/atom = 245.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.802253071728, Press = 1.61304568993228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -338799.81 -14691.75 -342274.16 -14842.412 291.46572 291.46572 72977.348 72977.348 755.63144 765.64356 34000 -338663.6 -14685.844 -342209.06 -14839.589 297.4313 297.4313 72956.674 72956.674 1409.057 1427.727 Loop time of 524.735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.760 hours/ns, 1.906 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.47 | 442.47 | 442.47 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11786 | 0.11786 | 0.11786 | 0.0 | 0.02 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 82.091 | 82.091 | 82.091 | 0.0 | 15.64 Other | | 0.05557 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984114 ave 984114 max 984114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984114 Ave neighs/atom = 246.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.883327894259, Press = 0.251425563901569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -338663.6 -14685.844 -342209.06 -14839.589 297.4313 297.4313 72956.674 72956.674 1409.057 1427.727 35000 -338806.38 -14692.035 -342303.2 -14843.672 293.35131 293.35131 73066.345 73066.345 -886.31042 -898.05403 Loop time of 526.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.220 hours/ns, 1.900 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 444.13 | 444.13 | 444.13 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11249 | 0.11249 | 0.11249 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 82.104 | 82.104 | 82.104 | 0.0 | 15.60 Other | | 0.04143 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984271 ave 984271 max 984271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984271 Ave neighs/atom = 246.068 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.898613611847, Press = -0.372143956807591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -338806.38 -14692.035 -342303.2 -14843.672 293.35131 293.35131 73066.345 73066.345 -886.31042 -898.05403 36000 -338882.42 -14695.332 -342336.76 -14845.127 289.78767 289.78767 73043.089 73043.089 -572.38911 -579.97326 Loop time of 524.73 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.758 hours/ns, 1.906 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.18 | 443.18 | 443.18 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11428 | 0.11428 | 0.11428 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 81.407 | 81.407 | 81.407 | 0.0 | 15.51 Other | | 0.02953 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983690 ave 983690 max 983690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983690 Ave neighs/atom = 245.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.918018675584, Press = 1.02588550424218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -338882.42 -14695.332 -342336.76 -14845.127 289.78767 289.78767 73043.089 73043.089 -572.38911 -579.97326 37000 -338729.36 -14688.695 -342294.01 -14843.273 299.04135 299.04135 72984.205 72984.205 645.54302 654.09647 Loop time of 524.157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.599 hours/ns, 1.908 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.45 | 443.45 | 443.45 | 0.0 | 84.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091225 | 0.091225 | 0.091225 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 80.585 | 80.585 | 80.585 | 0.0 | 15.37 Other | | 0.02945 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983920 ave 983920 max 983920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983920 Ave neighs/atom = 245.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.90080607909, Press = 0.843339823150224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -338729.36 -14688.695 -342294.01 -14843.273 299.04135 299.04135 72984.205 72984.205 645.54302 654.09647 38000 -338877.86 -14695.135 -342304.01 -14843.707 287.42244 287.42244 73006.871 73006.871 125.38818 127.04957 Loop time of 527.617 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.560 hours/ns, 1.895 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 445.33 | 445.33 | 445.33 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14428 | 0.14428 | 0.14428 | 0.0 | 0.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 82.112 | 82.112 | 82.112 | 0.0 | 15.56 Other | | 0.02977 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983876 ave 983876 max 983876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983876 Ave neighs/atom = 245.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.865524297422, Press = -0.261156940455098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -338877.86 -14695.135 -342304.01 -14843.707 287.42244 287.42244 73006.871 73006.871 125.38818 127.04957 39000 -338714.16 -14688.036 -342252.86 -14841.489 296.86427 296.86427 73134.524 73134.524 -2003.6978 -2030.2468 Loop time of 508.882 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.356 hours/ns, 1.965 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.55 | 429.55 | 429.55 | 0.0 | 84.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1168 | 0.1168 | 0.1168 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 79.175 | 79.175 | 79.175 | 0.0 | 15.56 Other | | 0.04249 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983794 ave 983794 max 983794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983794 Ave neighs/atom = 245.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.871138353275, Press = -0.299756012215482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -338714.16 -14688.036 -342252.86 -14841.489 296.86427 296.86427 73134.524 73134.524 -2003.6978 -2030.2468 40000 -338844.71 -14693.697 -342296.04 -14843.361 289.53461 289.53461 73045.661 73045.661 -531.57586 -538.61924 Loop time of 523.115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.310 hours/ns, 1.912 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 441.95 | 441.95 | 441.95 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10511 | 0.10511 | 0.10511 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 80.993 | 80.993 | 80.993 | 0.0 | 15.48 Other | | 0.0617 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983402 ave 983402 max 983402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983402 Ave neighs/atom = 245.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.925385037053, Press = 1.34322009649489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -338844.71 -14693.697 -342296.04 -14843.361 289.53461 289.53461 73045.661 73045.661 -531.57586 -538.61924 41000 -338817.6 -14692.522 -342345.42 -14845.502 295.95151 295.95151 73031.138 73031.138 -422.08017 -427.67273 Loop time of 527.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.566 hours/ns, 1.895 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 444.94 | 444.94 | 444.94 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09054 | 0.09054 | 0.09054 | 0.0 | 0.02 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 82.56 | 82.56 | 82.56 | 0.0 | 15.65 Other | | 0.04213 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983891 ave 983891 max 983891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983891 Ave neighs/atom = 245.973 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.947461130499, Press = 0.802791637504414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -338817.6 -14692.522 -342345.42 -14845.502 295.95151 295.95151 73031.138 73031.138 -422.08017 -427.67273 42000 -338796.96 -14691.626 -342288.72 -14843.044 292.92696 292.92696 73035.694 73035.694 -296.33561 -300.26205 Loop time of 525.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.877 hours/ns, 1.904 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.75 | 443.75 | 443.75 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10552 | 0.10552 | 0.10552 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 81.271 | 81.271 | 81.271 | 0.0 | 15.48 Other | | 0.02968 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983864 ave 983864 max 983864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983864 Ave neighs/atom = 245.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.895911077916, Press = 1.28322881529699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -338796.96 -14691.626 -342288.72 -14843.044 292.92696 292.92696 73035.694 73035.694 -296.33561 -300.26205 43000 -338704.75 -14687.628 -342288.49 -14843.034 300.64299 300.64299 72991.308 72991.308 520.12294 527.01457 Loop time of 524.229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.619 hours/ns, 1.908 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.7 | 442.7 | 442.7 | 0.0 | 84.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13262 | 0.13262 | 0.13262 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 81.352 | 81.352 | 81.352 | 0.0 | 15.52 Other | | 0.04331 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983769 ave 983769 max 983769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983769 Ave neighs/atom = 245.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.927961751641, Press = 1.1948308193712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -338704.75 -14687.628 -342288.49 -14843.034 300.64299 300.64299 72991.308 72991.308 520.12294 527.01457 44000 -338846.43 -14693.772 -342320.03 -14844.401 291.40327 291.40327 72948.891 72948.891 1171.4086 1186.9298 Loop time of 524.942 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.817 hours/ns, 1.905 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.16 | 443.16 | 443.16 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099229 | 0.099229 | 0.099229 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 81.648 | 81.648 | 81.648 | 0.0 | 15.55 Other | | 0.03013 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984255 ave 984255 max 984255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984255 Ave neighs/atom = 246.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.947980754846, Press = 0.461054267630005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -338846.43 -14693.772 -342320.03 -14844.401 291.40327 291.40327 72948.891 72948.891 1171.4086 1186.9298 45000 -338700.94 -14687.463 -342186.93 -14838.629 292.44189 292.44189 73027.967 73027.967 78.206673 79.242911 Loop time of 530.043 on 1 procs for 1000 steps with 4000 atoms Performance: 0.163 ns/day, 147.234 hours/ns, 1.887 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 447.51 | 447.51 | 447.51 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14658 | 0.14658 | 0.14658 | 0.0 | 0.03 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 82.354 | 82.354 | 82.354 | 0.0 | 15.54 Other | | 0.02961 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984187 ave 984187 max 984187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984187 Ave neighs/atom = 246.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.997971061579, Press = 0.579490656606509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -338700.94 -14687.463 -342186.93 -14838.629 292.44189 292.44189 73027.967 73027.967 78.206673 79.242912 46000 -338741.68 -14689.229 -342253.16 -14841.502 294.58074 294.58074 73039.137 73039.137 -274.22502 -277.8585 Loop time of 533.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 148.108 hours/ns, 1.876 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 449.13 | 449.13 | 449.13 | 0.0 | 84.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14744 | 0.14744 | 0.14744 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 83.839 | 83.839 | 83.839 | 0.0 | 15.72 Other | | 0.07291 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984022 ave 984022 max 984022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984022 Ave neighs/atom = 246.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.991090929256, Press = 1.04558183413322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -338741.68 -14689.229 -342253.16 -14841.502 294.58074 294.58074 73039.137 73039.137 -274.22502 -277.8585 47000 -338804.93 -14691.972 -342294.03 -14843.274 292.70311 292.70311 72947.137 72947.137 1320.133 1337.6247 Loop time of 521.518 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.866 hours/ns, 1.917 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 439.75 | 439.75 | 439.75 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13973 | 0.13973 | 0.13973 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 81.598 | 81.598 | 81.598 | 0.0 | 15.65 Other | | 0.02916 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983958 ave 983958 max 983958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983958 Ave neighs/atom = 245.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.037783319282, Press = 0.54253147135059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -338804.93 -14691.972 -342294.03 -14843.274 292.70311 292.70311 72947.137 72947.137 1320.133 1337.6247 48000 -338780.53 -14690.914 -342256.38 -14841.641 291.59145 291.59145 73001.889 73001.889 396.30959 401.5607 Loop time of 520.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.718 hours/ns, 1.919 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 438.56 | 438.56 | 438.56 | 0.0 | 84.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10506 | 0.10506 | 0.10506 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 82.274 | 82.274 | 82.274 | 0.0 | 15.79 Other | | 0.04278 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984259 ave 984259 max 984259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984259 Ave neighs/atom = 246.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 73017.3802382245 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0