# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391749382019*${_u_distance} variable latticeconst_converted equal 3.521391749382019*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139174938202 Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9614516893 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9614516893*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9614516893 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_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/1 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 "253.15 - 0.2" variable T_up equal "253.15 + 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: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43665.961 43665.961 3200.8722 3200.8722 1000 -17530.093 -17530.093 -17668.356 -17668.356 267.47983 267.47983 44119.697 44119.697 -2026.3006 -2026.3006 Loop time of 145.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.593 ns/day, 40.458 hours/ns, 6.866 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.4 | 145.4 | 145.4 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039602 | 0.039602 | 0.039602 | 0.0 | 0.03 Output | 6.54e-05 | 6.54e-05 | 6.54e-05 | 0.0 | 0.00 Modify | 0.187 | 0.187 | 0.187 | 0.0 | 0.13 Other | | 0.01994 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17530.093 -17530.093 -17668.356 -17668.356 267.47983 267.47983 44119.697 44119.697 -2026.3006 -2026.3006 2000 -17537.851 -17537.851 -17665.863 -17665.863 247.64814 247.64814 44046.438 44046.438 1072.7764 1072.7764 Loop time of 154.001 on 1 procs for 1000 steps with 4000 atoms Performance: 0.561 ns/day, 42.778 hours/ns, 6.493 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.71 | 153.71 | 153.71 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041071 | 0.041071 | 0.041071 | 0.0 | 0.03 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.22934 | 0.22934 | 0.22934 | 0.0 | 0.15 Other | | 0.02009 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072.00 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540472.0 ave 540472 max 540472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540472 Ave neighs/atom = 135.11800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17537.851 -17537.851 -17665.863 -17665.863 247.64814 247.64814 44046.438 44046.438 1072.7764 1072.7764 3000 -17537.617 -17537.617 -17668.667 -17668.667 253.52539 253.52539 44068.269 44068.269 -111.50613 -111.50613 Loop time of 151.325 on 1 procs for 1000 steps with 4000 atoms Performance: 0.571 ns/day, 42.035 hours/ns, 6.608 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.08 | 151.08 | 151.08 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040719 | 0.040719 | 0.040719 | 0.0 | 0.03 Output | 4.93e-05 | 4.93e-05 | 4.93e-05 | 0.0 | 0.00 Modify | 0.18263 | 0.18263 | 0.18263 | 0.0 | 0.12 Other | | 0.01993 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111.00 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540804.0 ave 540804 max 540804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540804 Ave neighs/atom = 135.20100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17537.617 -17537.617 -17668.667 -17668.667 253.52539 253.52539 44068.269 44068.269 -111.50613 -111.50613 4000 -17535.019 -17535.019 -17664.216 -17664.216 249.94055 249.94055 44083.053 44083.053 -268.15917 -268.15917 Loop time of 152.987 on 1 procs for 1000 steps with 4000 atoms Performance: 0.565 ns/day, 42.496 hours/ns, 6.537 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.72 | 152.72 | 152.72 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080052 | 0.080052 | 0.080052 | 0.0 | 0.05 Output | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.00 Modify | 0.16191 | 0.16191 | 0.16191 | 0.0 | 0.11 Other | | 0.01999 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6058.00 ave 6058 max 6058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540786.0 ave 540786 max 540786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540786 Ave neighs/atom = 135.19650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17535.019 -17535.019 -17664.216 -17664.216 249.94055 249.94055 44083.053 44083.053 -268.15917 -268.15917 5000 -17538.817 -17538.817 -17671.232 -17671.232 256.16704 256.16704 44032.977 44032.977 1228.552 1228.552 Loop time of 151.375 on 1 procs for 1000 steps with 4000 atoms Performance: 0.571 ns/day, 42.049 hours/ns, 6.606 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.11 | 151.11 | 151.11 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040592 | 0.040592 | 0.040592 | 0.0 | 0.03 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18344 | 0.18344 | 0.18344 | 0.0 | 0.12 Other | | 0.04005 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152.00 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540672.0 ave 540672 max 540672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540672 Ave neighs/atom = 135.16800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 250.913475421822, Press = -532.832302639097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17538.817 -17538.817 -17671.232 -17671.232 256.16704 256.16704 44032.977 44032.977 1228.552 1228.552 6000 -17534.041 -17534.041 -17664.645 -17664.645 252.66261 252.66261 44110.352 44110.352 -1397.0554 -1397.0554 Loop time of 152.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.566 ns/day, 42.367 hours/ns, 6.556 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.22 | 152.22 | 152.22 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060654 | 0.060654 | 0.060654 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.22651 | 0.22651 | 0.22651 | 0.0 | 0.15 Other | | 0.02013 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6125.00 ave 6125 max 6125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540618.0 ave 540618 max 540618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540618 Ave neighs/atom = 135.15450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.808174862654, Press = -42.2790071577873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17534.041 -17534.041 -17664.645 -17664.645 252.66261 252.66261 44110.352 44110.352 -1397.0554 -1397.0554 7000 -17538.784 -17538.784 -17668.817 -17668.817 251.55639 251.55639 44033.259 44033.259 1429.171 1429.171 Loop time of 155.621 on 1 procs for 1000 steps with 4000 atoms Performance: 0.555 ns/day, 43.228 hours/ns, 6.426 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.36 | 155.36 | 155.36 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040824 | 0.040824 | 0.040824 | 0.0 | 0.03 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.20021 | 0.20021 | 0.20021 | 0.0 | 0.13 Other | | 0.02013 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131.00 ave 6131 max 6131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540586.0 ave 540586 max 540586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540586 Ave neighs/atom = 135.14650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.028788258451, Press = -5.4100164682723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17538.784 -17538.784 -17668.817 -17668.817 251.55639 251.55639 44033.259 44033.259 1429.171 1429.171 8000 -17536.264 -17536.264 -17670.456 -17670.456 259.60338 259.60338 44076.851 44076.851 -566.33475 -566.33475 Loop time of 153.273 on 1 procs for 1000 steps with 4000 atoms Performance: 0.564 ns/day, 42.576 hours/ns, 6.524 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.95 | 152.95 | 152.95 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061848 | 0.061848 | 0.061848 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.24354 | 0.24354 | 0.24354 | 0.0 | 0.16 Other | | 0.01993 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098.00 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540700.0 ave 540700 max 540700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540700 Ave neighs/atom = 135.17500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.007077256821, Press = -29.310949274943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17536.264 -17536.264 -17670.456 -17670.456 259.60338 259.60338 44076.851 44076.851 -566.33475 -566.33475 9000 -17537.79 -17537.79 -17668.187 -17668.187 252.26117 252.26117 44093.367 44093.367 -1040.9336 -1040.9336 Loop time of 154.284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.560 ns/day, 42.857 hours/ns, 6.482 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.97 | 153.97 | 153.97 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040895 | 0.040895 | 0.040895 | 0.0 | 0.03 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.22767 | 0.22767 | 0.22767 | 0.0 | 0.15 Other | | 0.04021 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135.00 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540560.0 ave 540560 max 540560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540560 Ave neighs/atom = 135.14000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.578876781709, Press = -2.44063830410691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17537.79 -17537.79 -17668.187 -17668.187 252.26117 252.26117 44093.367 44093.367 -1040.9336 -1040.9336 10000 -17536.06 -17536.06 -17667.104 -17667.104 253.51189 253.51189 44030.478 44030.478 1715.3655 1715.3655 Loop time of 154.178 on 1 procs for 1000 steps with 4000 atoms Performance: 0.560 ns/day, 42.827 hours/ns, 6.486 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.91 | 153.91 | 153.91 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041802 | 0.041802 | 0.041802 | 0.0 | 0.03 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.20828 | 0.20828 | 0.20828 | 0.0 | 0.14 Other | | 0.01995 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107.00 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540618.0 ave 540618 max 540618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540618 Ave neighs/atom = 135.15450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.49943837811, Press = -9.90855126601215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17536.06 -17536.06 -17667.104 -17667.104 253.51189 253.51189 44030.478 44030.478 1715.3655 1715.3655 11000 -17536.5 -17536.5 -17665.642 -17665.642 249.83381 249.83381 44110.878 44110.878 -1599.8423 -1599.8423 Loop time of 153.672 on 1 procs for 1000 steps with 4000 atoms Performance: 0.562 ns/day, 42.687 hours/ns, 6.507 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.32 | 153.32 | 153.32 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061112 | 0.061112 | 0.061112 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.27482 | 0.27482 | 0.27482 | 0.0 | 0.18 Other | | 0.02018 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6148.00 ave 6148 max 6148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540890.0 ave 540890 max 540890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540890 Ave neighs/atom = 135.22250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.498973917708, Press = -9.44132223560358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17536.5 -17536.5 -17665.642 -17665.642 249.83381 249.83381 44110.878 44110.878 -1599.8423 -1599.8423 12000 -17542.273 -17542.273 -17669.749 -17669.749 246.61164 246.61164 44038.667 44038.667 1017.9022 1017.9022 Loop time of 151.757 on 1 procs for 1000 steps with 4000 atoms Performance: 0.569 ns/day, 42.155 hours/ns, 6.589 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.42 | 151.42 | 151.42 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060571 | 0.060571 | 0.060571 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.21649 | 0.21649 | 0.21649 | 0.0 | 0.14 Other | | 0.06 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113.00 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540698.0 ave 540698 max 540698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540698 Ave neighs/atom = 135.17450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.509910873643, Press = -1.18158891473726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17542.273 -17542.273 -17669.749 -17669.749 246.61164 246.61164 44038.667 44038.667 1017.9022 1017.9022 13000 -17535.201 -17535.201 -17668.99 -17668.99 258.82288 258.82288 44075.229 44075.229 -283.8034 -283.8034 Loop time of 154.568 on 1 procs for 1000 steps with 4000 atoms Performance: 0.559 ns/day, 42.936 hours/ns, 6.470 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.32 | 154.32 | 154.32 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060841 | 0.060841 | 0.060841 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16764 | 0.16764 | 0.16764 | 0.0 | 0.11 Other | | 0.02051 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6179.00 ave 6179 max 6179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540944.0 ave 540944 max 540944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540944 Ave neighs/atom = 135.23600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.47050539361, Press = -8.5114834738805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17535.201 -17535.201 -17668.99 -17668.99 258.82288 258.82288 44075.229 44075.229 -283.8034 -283.8034 14000 -17538.317 -17538.317 -17670.222 -17670.222 255.17825 255.17825 44077.55 44077.55 -569.32141 -569.32141 Loop time of 154.933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.558 ns/day, 43.037 hours/ns, 6.454 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.68 | 154.68 | 154.68 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040742 | 0.040742 | 0.040742 | 0.0 | 0.03 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.18854 | 0.18854 | 0.18854 | 0.0 | 0.12 Other | | 0.02003 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6088.00 ave 6088 max 6088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540794.0 ave 540794 max 540794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540794 Ave neighs/atom = 135.19850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.424650625286, Press = -2.98645407471687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17538.317 -17538.317 -17670.222 -17670.222 255.17825 255.17825 44077.55 44077.55 -569.32141 -569.32141 15000 -17536.263 -17536.263 -17667.152 -17667.152 253.21386 253.21386 44044.552 44044.552 1117.396 1117.396 Loop time of 156.389 on 1 procs for 1000 steps with 4000 atoms Performance: 0.552 ns/day, 43.441 hours/ns, 6.394 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.08 | 156.08 | 156.08 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040839 | 0.040839 | 0.040839 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.22364 | 0.22364 | 0.22364 | 0.0 | 0.14 Other | | 0.04004 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152.00 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540696.0 ave 540696 max 540696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540696 Ave neighs/atom = 135.17400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.351039930367, Press = -4.91529595905714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17536.263 -17536.263 -17667.152 -17667.152 253.21386 253.21386 44044.552 44044.552 1117.396 1117.396 16000 -17539.632 -17539.632 -17670.706 -17670.706 253.57316 253.57316 44129.338 44129.338 -2828.8077 -2828.8077 Loop time of 155.779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.555 ns/day, 43.272 hours/ns, 6.419 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.49 | 155.49 | 155.49 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040598 | 0.040598 | 0.040598 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.2075 | 0.2075 | 0.2075 | 0.0 | 0.13 Other | | 0.0401 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6062.00 ave 6062 max 6062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540984.0 ave 540984 max 540984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540984 Ave neighs/atom = 135.24600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.424971678474, Press = -5.39227174252368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17539.632 -17539.632 -17670.706 -17670.706 253.57316 253.57316 44129.338 44129.338 -2828.8077 -2828.8077 17000 -17535.403 -17535.403 -17668.395 -17668.395 257.28176 257.28176 44019.881 44019.881 2017.4557 2017.4557 Loop time of 153.821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.562 ns/day, 42.728 hours/ns, 6.501 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.55 | 153.55 | 153.55 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040485 | 0.040485 | 0.040485 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.2076 | 0.2076 | 0.2076 | 0.0 | 0.13 Other | | 0.01982 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6143.00 ave 6143 max 6143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540490.0 ave 540490 max 540490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540490 Ave neighs/atom = 135.12250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.574957849743, Press = -0.710190657534073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17535.403 -17535.403 -17668.395 -17668.395 257.28176 257.28176 44019.881 44019.881 2017.4557 2017.4557 18000 -17534.375 -17534.375 -17664.094 -17664.094 250.95056 250.95056 44084.465 44084.465 -356.27856 -356.27856 Loop time of 157.329 on 1 procs for 1000 steps with 4000 atoms Performance: 0.549 ns/day, 43.702 hours/ns, 6.356 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.06 | 157.06 | 157.06 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048119 | 0.048119 | 0.048119 | 0.0 | 0.03 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.17803 | 0.17803 | 0.17803 | 0.0 | 0.11 Other | | 0.04019 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6085.00 ave 6085 max 6085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540980.0 ave 540980 max 540980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540980 Ave neighs/atom = 135.24500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.665188515406, Press = -5.25853137090636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17534.375 -17534.375 -17664.094 -17664.094 250.95056 250.95056 44084.465 44084.465 -356.27856 -356.27856 19000 -17539.153 -17539.153 -17669.818 -17669.818 252.77866 252.77866 44064.379 44064.379 -57.124661 -57.124661 Loop time of 157.307 on 1 procs for 1000 steps with 4000 atoms Performance: 0.549 ns/day, 43.696 hours/ns, 6.357 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.04 | 157.04 | 157.04 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061067 | 0.061067 | 0.061067 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18812 | 0.18812 | 0.18812 | 0.0 | 0.12 Other | | 0.02001 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6195.00 ave 6195 max 6195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540902.0 ave 540902 max 540902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540902 Ave neighs/atom = 135.22550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.786667040761, Press = -1.83142989991675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17539.153 -17539.153 -17669.818 -17669.818 252.77866 252.77866 44064.379 44064.379 -57.124661 -57.124661 20000 -17540.387 -17540.387 -17668.52 -17668.52 247.88378 247.88378 44061.418 44061.418 172.94099 172.94099 Loop time of 153.6 on 1 procs for 1000 steps with 4000 atoms Performance: 0.562 ns/day, 42.667 hours/ns, 6.510 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.31 | 153.31 | 153.31 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04058 | 0.04058 | 0.04058 | 0.0 | 0.03 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.22877 | 0.22877 | 0.22877 | 0.0 | 0.15 Other | | 0.01988 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082.00 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540770.0 ave 540770 max 540770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540770 Ave neighs/atom = 135.19250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.815802617938, Press = -2.73053390280881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17540.387 -17540.387 -17668.52 -17668.52 247.88378 247.88378 44061.418 44061.418 172.94099 172.94099 21000 -17536.626 -17536.626 -17666.985 -17666.985 252.18788 252.18788 44083.184 44083.184 -501.8882 -501.8882 Loop time of 154.153 on 1 procs for 1000 steps with 4000 atoms Performance: 0.560 ns/day, 42.820 hours/ns, 6.487 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.9 | 153.9 | 153.9 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062578 | 0.062578 | 0.062578 | 0.0 | 0.04 Output | 6.35e-05 | 6.35e-05 | 6.35e-05 | 0.0 | 0.00 Modify | 0.1678 | 0.1678 | 0.1678 | 0.0 | 0.11 Other | | 0.02008 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6169.00 ave 6169 max 6169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540766.0 ave 540766 max 540766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540766 Ave neighs/atom = 135.19150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.838830234687, Press = -2.99597883215572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17536.626 -17536.626 -17666.985 -17666.985 252.18788 252.18788 44083.184 44083.184 -501.8882 -501.8882 22000 -17529.685 -17529.685 -17665.181 -17665.181 262.1257 262.1257 44076.281 44076.281 48.134157 48.134157 Loop time of 154.165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.560 ns/day, 42.824 hours/ns, 6.487 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.86 | 153.86 | 153.86 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040759 | 0.040759 | 0.040759 | 0.0 | 0.03 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.22794 | 0.22794 | 0.22794 | 0.0 | 0.15 Other | | 0.03997 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6067.00 ave 6067 max 6067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540712.0 ave 540712 max 540712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540712 Ave neighs/atom = 135.17800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.859930780603, Press = -2.44358371875221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17529.685 -17529.685 -17665.181 -17665.181 262.1257 262.1257 44076.281 44076.281 48.134157 48.134157 23000 -17538.05 -17538.05 -17666.313 -17666.313 248.13327 248.13327 44089.29 44089.29 -781.54823 -781.54823 Loop time of 142.138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.608 ns/day, 39.483 hours/ns, 7.035 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.88 | 141.88 | 141.88 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040824 | 0.040824 | 0.040824 | 0.0 | 0.03 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.18154 | 0.18154 | 0.18154 | 0.0 | 0.13 Other | | 0.03616 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6146.00 ave 6146 max 6146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540878.0 ave 540878 max 540878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540878 Ave neighs/atom = 135.21950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.955411415549, Press = -3.09669932565136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17538.05 -17538.05 -17666.313 -17666.313 248.13327 248.13327 44089.29 44089.29 -781.54823 -781.54823 24000 -17535.996 -17535.996 -17666.994 -17666.994 253.42383 253.42383 44051.757 44051.757 774.80998 774.80998 Loop time of 140.711 on 1 procs for 1000 steps with 4000 atoms Performance: 0.614 ns/day, 39.087 hours/ns, 7.107 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.44 | 140.44 | 140.44 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040919 | 0.040919 | 0.040919 | 0.0 | 0.03 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.20835 | 0.20835 | 0.20835 | 0.0 | 0.15 Other | | 0.02074 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6088.00 ave 6088 max 6088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540720.0 ave 540720 max 540720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540720 Ave neighs/atom = 135.18000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.989177125248, Press = -0.697343740862175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17535.996 -17535.996 -17666.994 -17666.994 253.42383 253.42383 44051.757 44051.757 774.80998 774.80998 25000 -17540.674 -17540.674 -17669.166 -17669.166 248.57678 248.57678 44064.456 44064.456 13.952095 13.952095 Loop time of 145.745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.593 ns/day, 40.485 hours/ns, 6.861 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.47 | 145.47 | 145.47 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061983 | 0.061983 | 0.061983 | 0.0 | 0.04 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.19079 | 0.19079 | 0.19079 | 0.0 | 0.13 Other | | 0.02006 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6164.00 ave 6164 max 6164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540944.0 ave 540944 max 540944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540944 Ave neighs/atom = 135.23600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.923004241656, Press = -4.62076807698362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17540.674 -17540.674 -17669.166 -17669.166 248.57678 248.57678 44064.456 44064.456 13.952095 13.952095 26000 -17536.083 -17536.083 -17667.954 -17667.954 255.11352 255.11352 44099.593 44099.593 -1306.1754 -1306.1754 Loop time of 141.586 on 1 procs for 1000 steps with 4000 atoms Performance: 0.610 ns/day, 39.329 hours/ns, 7.063 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.32 | 141.32 | 141.32 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041908 | 0.041908 | 0.041908 | 0.0 | 0.03 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.19969 | 0.19969 | 0.19969 | 0.0 | 0.14 Other | | 0.02018 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6090.00 ave 6090 max 6090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540696.0 ave 540696 max 540696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540696 Ave neighs/atom = 135.17400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.901706064151, Press = 0.104253610508895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17536.083 -17536.083 -17667.954 -17667.954 255.11352 255.11352 44099.593 44099.593 -1306.1754 -1306.1754 27000 -17541.972 -17541.972 -17668.382 -17668.382 244.54814 244.54814 44032.926 44032.926 1303.6777 1303.6777 Loop time of 139.267 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.685 hours/ns, 7.180 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.04 | 139.04 | 139.04 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04081 | 0.04081 | 0.04081 | 0.0 | 0.03 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16892 | 0.16892 | 0.16892 | 0.0 | 0.12 Other | | 0.02094 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6132.00 ave 6132 max 6132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540570.0 ave 540570 max 540570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540570 Ave neighs/atom = 135.14250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.899252784943, Press = -2.48573297591636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17541.972 -17541.972 -17668.382 -17668.382 244.54814 244.54814 44032.926 44032.926 1303.6777 1303.6777 28000 -17535.799 -17535.799 -17668.429 -17668.429 256.58031 256.58031 44082.736 44082.736 -612.73826 -612.73826 Loop time of 141.526 on 1 procs for 1000 steps with 4000 atoms Performance: 0.610 ns/day, 39.313 hours/ns, 7.066 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.3 | 141.3 | 141.3 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040313 | 0.040313 | 0.040313 | 0.0 | 0.03 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16777 | 0.16777 | 0.16777 | 0.0 | 0.12 Other | | 0.01986 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121.00 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540938.0 ave 540938 max 540938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540938 Ave neighs/atom = 135.23450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.865230474928, Press = -2.1139598290215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17535.799 -17535.799 -17668.429 -17668.429 256.58031 256.58031 44082.736 44082.736 -612.73826 -612.73826 29000 -17535.128 -17535.128 -17668.239 -17668.239 257.51266 257.51266 44060.642 44060.642 423.19295 423.19295 Loop time of 143.615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.602 ns/day, 39.893 hours/ns, 6.963 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.28 | 143.28 | 143.28 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041461 | 0.041461 | 0.041461 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.26925 | 0.26925 | 0.26925 | 0.0 | 0.19 Other | | 0.0203 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6143.00 ave 6143 max 6143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540570.0 ave 540570 max 540570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540570 Ave neighs/atom = 135.14250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.825492809338, Press = -1.17842195215857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17535.128 -17535.128 -17668.239 -17668.239 257.51266 257.51266 44060.642 44060.642 423.19295 423.19295 30000 -17537.819 -17537.819 -17667.88 -17667.88 251.61145 251.61145 44067.679 44067.679 -3.9668438 -3.9668438 Loop time of 141.401 on 1 procs for 1000 steps with 4000 atoms Performance: 0.611 ns/day, 39.278 hours/ns, 7.072 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.15 | 141.15 | 141.15 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060773 | 0.060773 | 0.060773 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16757 | 0.16757 | 0.16757 | 0.0 | 0.12 Other | | 0.01991 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096.00 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540618.0 ave 540618 max 540618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540618 Ave neighs/atom = 135.15450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.860983987965, Press = -3.17212130875129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17537.819 -17537.819 -17667.88 -17667.88 251.61145 251.61145 44067.679 44067.679 -3.9668438 -3.9668438 31000 -17534.323 -17534.323 -17666.048 -17666.048 254.83047 254.83047 44104.347 44104.347 -1231.9122 -1231.9122 Loop time of 144.111 on 1 procs for 1000 steps with 4000 atoms Performance: 0.600 ns/day, 40.031 hours/ns, 6.939 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.86 | 143.86 | 143.86 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040893 | 0.040893 | 0.040893 | 0.0 | 0.03 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.1909 | 0.1909 | 0.1909 | 0.0 | 0.13 Other | | 0.02022 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105.00 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540660.0 ave 540660 max 540660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540660 Ave neighs/atom = 135.16500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.864718853568, Press = 0.287268796132974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17534.323 -17534.323 -17666.048 -17666.048 254.83047 254.83047 44104.347 44104.347 -1231.9122 -1231.9122 32000 -17537.982 -17537.982 -17668.971 -17668.971 253.40702 253.40702 44016.66 44016.66 2086.1943 2086.1943 Loop time of 139.954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.617 ns/day, 38.876 hours/ns, 7.145 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.69 | 139.69 | 139.69 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041115 | 0.041115 | 0.041115 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.19826 | 0.19826 | 0.19826 | 0.0 | 0.14 Other | | 0.02827 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096.00 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540548.0 ave 540548 max 540548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540548 Ave neighs/atom = 135.13700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.882027612015, Press = -2.41412624037755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17537.982 -17537.982 -17668.971 -17668.971 253.40702 253.40702 44016.66 44016.66 2086.1943 2086.1943 33000 -17535.296 -17535.296 -17669.351 -17669.351 259.33836 259.33836 44086.965 44086.965 -870.38622 -870.38622 Loop time of 144.395 on 1 procs for 1000 steps with 4000 atoms Performance: 0.598 ns/day, 40.110 hours/ns, 6.925 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.13 | 144.13 | 144.13 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040476 | 0.040476 | 0.040476 | 0.0 | 0.03 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.20762 | 0.20762 | 0.20762 | 0.0 | 0.14 Other | | 0.01993 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131.00 ave 6131 max 6131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540768.0 ave 540768 max 540768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540768 Ave neighs/atom = 135.19200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.834811717506, Press = -1.63604998240092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17535.296 -17535.296 -17669.351 -17669.351 259.33836 259.33836 44086.965 44086.965 -870.38622 -870.38622 34000 -17538.406 -17538.406 -17668.286 -17668.286 251.26051 251.26051 44057.242 44057.242 417.69846 417.69846 Loop time of 140.475 on 1 procs for 1000 steps with 4000 atoms Performance: 0.615 ns/day, 39.021 hours/ns, 7.119 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.21 | 140.21 | 140.21 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081134 | 0.081134 | 0.081134 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16811 | 0.16811 | 0.16811 | 0.0 | 0.12 Other | | 0.01986 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106.00 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540624.0 ave 540624 max 540624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540624 Ave neighs/atom = 135.15600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.847655843719, Press = -0.928700834625213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17538.406 -17538.406 -17668.286 -17668.286 251.26051 251.26051 44057.242 44057.242 417.69846 417.69846 35000 -17535.068 -17535.068 -17666.295 -17666.295 253.8666 253.8666 44076.271 44076.271 -181.85751 -181.85751 Loop time of 139.634 on 1 procs for 1000 steps with 4000 atoms Performance: 0.619 ns/day, 38.787 hours/ns, 7.162 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.34 | 139.34 | 139.34 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060893 | 0.060893 | 0.060893 | 0.0 | 0.04 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.20852 | 0.20852 | 0.20852 | 0.0 | 0.15 Other | | 0.02001 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6134.00 ave 6134 max 6134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540750.0 ave 540750 max 540750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540750 Ave neighs/atom = 135.18750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.908471641073, Press = -2.45702128955443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17535.068 -17535.068 -17666.295 -17666.295 253.8666 253.8666 44076.271 44076.271 -181.85751 -181.85751 36000 -17539.526 -17539.526 -17669.095 -17669.095 250.65913 250.65913 44076.31 44076.31 -516.12136 -516.12136 Loop time of 141.748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.610 ns/day, 39.374 hours/ns, 7.055 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.49 | 141.49 | 141.49 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045783 | 0.045783 | 0.045783 | 0.0 | 0.03 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.18844 | 0.18844 | 0.18844 | 0.0 | 0.13 Other | | 0.01994 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082.00 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540758.0 ave 540758 max 540758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540758 Ave neighs/atom = 135.18950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.917019582121, Press = -0.0799701016787979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17539.526 -17539.526 -17669.095 -17669.095 250.65913 250.65913 44076.31 44076.31 -516.12136 -516.12136 37000 -17533.929 -17533.929 -17664.931 -17664.931 253.43317 253.43317 44018.508 44018.508 2398.7011 2398.7011 Loop time of 129.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.665 ns/day, 36.110 hours/ns, 7.692 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.77 | 129.77 | 129.77 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040478 | 0.040478 | 0.040478 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16849 | 0.16849 | 0.16849 | 0.0 | 0.13 Other | | 0.02002 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6173.00 ave 6173 max 6173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540546.0 ave 540546 max 540546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540546 Ave neighs/atom = 135.13650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.916555716365, Press = -2.34124089216713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17533.929 -17533.929 -17664.931 -17664.931 253.43317 253.43317 44018.508 44018.508 2398.7011 2398.7011 38000 -17537.244 -17537.244 -17667.357 -17667.357 251.71192 251.71192 44117.935 44117.935 -2009.5783 -2009.5783 Loop time of 130.352 on 1 procs for 1000 steps with 4000 atoms Performance: 0.663 ns/day, 36.209 hours/ns, 7.672 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.1 | 130.1 | 130.1 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060266 | 0.060266 | 0.060266 | 0.0 | 0.05 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.16867 | 0.16867 | 0.16867 | 0.0 | 0.13 Other | | 0.02006 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120.00 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540904.0 ave 540904 max 540904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540904 Ave neighs/atom = 135.22600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.898604830882, Press = -1.47872558016324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17537.244 -17537.244 -17667.357 -17667.357 251.71192 251.71192 44117.935 44117.935 -2009.5783 -2009.5783 39000 -17537.132 -17537.132 -17667.658 -17667.658 252.51318 252.51318 44050.728 44050.728 789.94478 789.94478 Loop time of 130.806 on 1 procs for 1000 steps with 4000 atoms Performance: 0.661 ns/day, 36.335 hours/ns, 7.645 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.56 | 130.56 | 130.56 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040234 | 0.040234 | 0.040234 | 0.0 | 0.03 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16737 | 0.16737 | 0.16737 | 0.0 | 0.13 Other | | 0.03999 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089.00 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540566.0 ave 540566 max 540566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540566 Ave neighs/atom = 135.14150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.885682445694, Press = -0.717830225017897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17537.132 -17537.132 -17667.658 -17667.658 252.51318 252.51318 44050.728 44050.728 789.94478 789.94478 40000 -17533.88 -17533.88 -17665.979 -17665.979 255.55356 255.55356 44075.656 44075.656 -96.094854 -96.094854 Loop time of 132.416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.782 hours/ns, 7.552 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.17 | 132.17 | 132.17 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060155 | 0.060155 | 0.060155 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16923 | 0.16923 | 0.16923 | 0.0 | 0.13 Other | | 0.01983 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6084.00 ave 6084 max 6084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540686.0 ave 540686 max 540686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540686 Ave neighs/atom = 135.17150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.861985270048, Press = -1.90296098384991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17533.88 -17533.88 -17665.979 -17665.979 255.55356 255.55356 44075.656 44075.656 -96.094854 -96.094854 41000 -17540.038 -17540.038 -17669.258 -17669.258 249.98343 249.98343 44084.282 44084.282 -880.57375 -880.57375 Loop time of 130.828 on 1 procs for 1000 steps with 4000 atoms Performance: 0.660 ns/day, 36.341 hours/ns, 7.644 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.6 | 130.6 | 130.6 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04045 | 0.04045 | 0.04045 | 0.0 | 0.03 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.17204 | 0.17204 | 0.17204 | 0.0 | 0.13 Other | | 0.02029 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128.00 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540678.0 ave 540678 max 540678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540678 Ave neighs/atom = 135.16950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.863208272099, Press = -0.501364974352874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17540.038 -17540.038 -17669.258 -17669.258 249.98343 249.98343 44084.282 44084.282 -880.57375 -880.57375 42000 -17535.843 -17535.843 -17667.91 -17667.91 255.49294 255.49294 44012.322 44012.322 2347.2759 2347.2759 Loop time of 123.446 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.291 hours/ns, 8.101 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.22 | 123.22 | 123.22 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039914 | 0.039914 | 0.039914 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16748 | 0.16748 | 0.16748 | 0.0 | 0.14 Other | | 0.02045 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6066.00 ave 6066 max 6066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540446.0 ave 540446 max 540446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540446 Ave neighs/atom = 135.11150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.894214214789, Press = -1.60427277182015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17535.843 -17535.843 -17667.91 -17667.91 255.49294 255.49294 44012.322 44012.322 2347.2759 2347.2759 43000 -17538.741 -17538.741 -17668.916 -17668.916 251.83337 251.83337 44140.937 44140.937 -3204.3947 -3204.3947 Loop time of 122.311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 33.975 hours/ns, 8.176 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.08 | 122.08 | 122.08 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039829 | 0.039829 | 0.039829 | 0.0 | 0.03 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16784 | 0.16784 | 0.16784 | 0.0 | 0.14 Other | | 0.01986 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6146.00 ave 6146 max 6146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540874.0 ave 540874 max 540874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540874 Ave neighs/atom = 135.21850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.938775516864, Press = -1.8744696179656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17538.741 -17538.741 -17668.916 -17668.916 251.83337 251.83337 44140.937 44140.937 -3204.3947 -3204.3947 44000 -17538.096 -17538.096 -17668.477 -17668.477 252.23082 252.23082 44049.424 44049.424 697.66946 697.66946 Loop time of 122.445 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 34.012 hours/ns, 8.167 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.22 | 122.22 | 122.22 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039985 | 0.039985 | 0.039985 | 0.0 | 0.03 Output | 6.73e-05 | 6.73e-05 | 6.73e-05 | 0.0 | 0.00 Modify | 0.16726 | 0.16726 | 0.16726 | 0.0 | 0.14 Other | | 0.01978 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6087.00 ave 6087 max 6087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540312.0 ave 540312 max 540312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540312 Ave neighs/atom = 135.07800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.948627583074, Press = -0.496694969443939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17538.096 -17538.096 -17668.477 -17668.477 252.23082 252.23082 44049.424 44049.424 697.66946 697.66946 45000 -17537.339 -17537.339 -17667.543 -17667.543 251.88839 251.88839 44070.779 44070.779 -117.14257 -117.14257 Loop time of 121.849 on 1 procs for 1000 steps with 4000 atoms Performance: 0.709 ns/day, 33.847 hours/ns, 8.207 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.62 | 121.62 | 121.62 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039439 | 0.039439 | 0.039439 | 0.0 | 0.03 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16693 | 0.16693 | 0.16693 | 0.0 | 0.14 Other | | 0.01978 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124.00 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540696.0 ave 540696 max 540696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540696 Ave neighs/atom = 135.17400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.940863734104, Press = -1.62171203528256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17537.339 -17537.339 -17667.543 -17667.543 251.88839 251.88839 44070.779 44070.779 -117.14257 -117.14257 46000 -17534.989 -17534.989 -17667.162 -17667.162 255.69635 255.69635 44086.339 44086.339 -705.6858 -705.6858 Loop time of 121.823 on 1 procs for 1000 steps with 4000 atoms Performance: 0.709 ns/day, 33.840 hours/ns, 8.209 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.59 | 121.59 | 121.59 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039887 | 0.039887 | 0.039887 | 0.0 | 0.03 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.1702 | 0.1702 | 0.1702 | 0.0 | 0.14 Other | | 0.0198 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118.00 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540720.0 ave 540720 max 540720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540720 Ave neighs/atom = 135.18000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.915824873719, Press = -0.738390225070174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17534.989 -17534.989 -17667.162 -17667.162 255.69635 255.69635 44086.339 44086.339 -705.6858 -705.6858 47000 -17537.531 -17537.531 -17669.589 -17669.589 255.47477 255.47477 44024.602 44024.602 1676.7798 1676.7798 Loop time of 117.337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.594 hours/ns, 8.522 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.12 | 117.12 | 117.12 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039048 | 0.039048 | 0.039048 | 0.0 | 0.03 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.1629 | 0.1629 | 0.1629 | 0.0 | 0.14 Other | | 0.01942 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6095.00 ave 6095 max 6095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540728.0 ave 540728 max 540728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540728 Ave neighs/atom = 135.18200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.925264745577, Press = -1.25008728991499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17537.531 -17537.531 -17669.589 -17669.589 255.47477 255.47477 44024.602 44024.602 1676.7798 1676.7798 48000 -17531.736 -17531.736 -17664.262 -17664.262 256.37928 256.37928 44152.425 44152.425 -3108.748 -3108.748 Loop time of 117.279 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.577 hours/ns, 8.527 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.06 | 117.06 | 117.06 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039022 | 0.039022 | 0.039022 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.1632 | 0.1632 | 0.1632 | 0.0 | 0.14 Other | | 0.01932 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6134.00 ave 6134 max 6134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540932.0 ave 540932 max 540932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540932 Ave neighs/atom = 135.23300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.963540395264, Press = -1.48601637862414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17531.736 -17531.736 -17664.262 -17664.262 256.37928 256.37928 44152.425 44152.425 -3108.748 -3108.748 49000 -17538.259 -17538.259 -17668.525 -17668.525 252.00807 252.00807 44030.334 44030.334 1462.9228 1462.9228 Loop time of 117.485 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.635 hours/ns, 8.512 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.26 | 117.26 | 117.26 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038659 | 0.038659 | 0.038659 | 0.0 | 0.03 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.16222 | 0.16222 | 0.16222 | 0.0 | 0.14 Other | | 0.01927 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6068.00 ave 6068 max 6068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540324.0 ave 540324 max 540324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540324 Ave neighs/atom = 135.08100 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 44068.5425143762 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0