# 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_KimKimJung_2017_NiAlTi__MO_478967255435_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 141.205 on 1 procs for 1000 steps with 4000 atoms Performance: 0.612 ns/day, 39.224 hours/ns, 7.082 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.95 | 140.95 | 140.95 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038616 | 0.038616 | 0.038616 | 0.0 | 0.03 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.17985 | 0.17985 | 0.17985 | 0.0 | 0.13 Other | | 0.03891 | | | 0.03 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17530.093 -17530.093 -17668.356 -17668.356 267.47983 267.47983 44119.697 44119.697 -2026.3006 -2026.3006 2000 -17537.851 -17537.851 -17665.863 -17665.863 247.64814 247.64814 44046.438 44046.438 1072.7764 1072.7764 Loop time of 151.899 on 1 procs for 1000 steps with 4000 atoms Performance: 0.569 ns/day, 42.194 hours/ns, 6.583 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.65 | 151.65 | 151.65 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044939 | 0.044939 | 0.044939 | 0.0 | 0.03 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.18223 | 0.18223 | 0.18223 | 0.0 | 0.12 Other | | 0.0188 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072.00 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540472.0 ave 540472 max 540472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540472 Ave neighs/atom = 135.11800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17537.851 -17537.851 -17665.863 -17665.863 247.64814 247.64814 44046.438 44046.438 1072.7764 1072.7764 3000 -17537.617 -17537.617 -17668.667 -17668.667 253.52539 253.52539 44068.269 44068.269 -111.50612 -111.50612 Loop time of 151.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.571 ns/day, 42.068 hours/ns, 6.603 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.22 | 151.22 | 151.22 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05323 | 0.05323 | 0.05323 | 0.0 | 0.04 Output | 4.88e-05 | 4.88e-05 | 4.88e-05 | 0.0 | 0.00 Modify | 0.1566 | 0.1566 | 0.1566 | 0.0 | 0.10 Other | | 0.0187 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111.00 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540804.0 ave 540804 max 540804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540804 Ave neighs/atom = 135.20100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17537.617 -17537.617 -17668.667 -17668.667 253.52539 253.52539 44068.269 44068.269 -111.50612 -111.50612 4000 -17535.019 -17535.019 -17664.216 -17664.216 249.94055 249.94055 44083.053 44083.053 -268.15911 -268.15911 Loop time of 147.843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.584 ns/day, 41.067 hours/ns, 6.764 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.6 | 147.6 | 147.6 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038997 | 0.038997 | 0.038997 | 0.0 | 0.03 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.18104 | 0.18104 | 0.18104 | 0.0 | 0.12 Other | | 0.0187 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6058.00 ave 6058 max 6058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540786.0 ave 540786 max 540786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540786 Ave neighs/atom = 135.19650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17535.019 -17535.019 -17664.216 -17664.216 249.94055 249.94055 44083.053 44083.053 -268.15911 -268.15911 5000 -17538.817 -17538.817 -17671.232 -17671.232 256.16704 256.16704 44032.977 44032.977 1228.552 1228.552 Loop time of 154.954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.558 ns/day, 43.043 hours/ns, 6.454 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.68 | 154.68 | 154.68 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076736 | 0.076736 | 0.076736 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.17889 | 0.17889 | 0.17889 | 0.0 | 0.12 Other | | 0.01884 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152.00 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540672.0 ave 540672 max 540672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540672 Ave neighs/atom = 135.16800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 250.913475236514, Press = -532.832328816089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17538.817 -17538.817 -17671.232 -17671.232 256.16704 256.16704 44032.977 44032.977 1228.552 1228.552 6000 -17534.041 -17534.041 -17664.645 -17664.645 252.66261 252.66261 44110.352 44110.352 -1397.0554 -1397.0554 Loop time of 152.762 on 1 procs for 1000 steps with 4000 atoms Performance: 0.566 ns/day, 42.434 hours/ns, 6.546 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.5 | 152.5 | 152.5 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059597 | 0.059597 | 0.059597 | 0.0 | 0.04 Output | 6.28e-05 | 6.28e-05 | 6.28e-05 | 0.0 | 0.00 Modify | 0.1825 | 0.1825 | 0.1825 | 0.0 | 0.12 Other | | 0.01862 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6125.00 ave 6125 max 6125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540618.0 ave 540618 max 540618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540618 Ave neighs/atom = 135.15450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.808174862909, Press = -42.2790047877386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17534.041 -17534.041 -17664.645 -17664.645 252.66261 252.66261 44110.352 44110.352 -1397.0554 -1397.0554 7000 -17538.784 -17538.784 -17668.817 -17668.817 251.55639 251.55639 44033.259 44033.259 1429.1712 1429.1712 Loop time of 149.755 on 1 procs for 1000 steps with 4000 atoms Performance: 0.577 ns/day, 41.599 hours/ns, 6.678 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.45 | 149.45 | 149.45 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039264 | 0.039264 | 0.039264 | 0.0 | 0.03 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.22256 | 0.22256 | 0.22256 | 0.0 | 0.15 Other | | 0.03876 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131.00 ave 6131 max 6131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540586.0 ave 540586 max 540586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540586 Ave neighs/atom = 135.14650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.028788253328, Press = -5.41001816353689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17538.784 -17538.784 -17668.817 -17668.817 251.55639 251.55639 44033.259 44033.259 1429.1712 1429.1712 8000 -17536.264 -17536.264 -17670.456 -17670.456 259.60338 259.60338 44076.851 44076.851 -566.33503 -566.33503 Loop time of 154.022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.561 ns/day, 42.784 hours/ns, 6.493 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.7 | 153.7 | 153.7 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039512 | 0.039512 | 0.039512 | 0.0 | 0.03 Output | 5.8e-05 | 5.8e-05 | 5.8e-05 | 0.0 | 0.00 Modify | 0.26341 | 0.26341 | 0.26341 | 0.0 | 0.17 Other | | 0.01871 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098.00 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540700.0 ave 540700 max 540700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540700 Ave neighs/atom = 135.17500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.007077252618, Press = -29.3109490075425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17536.264 -17536.264 -17670.456 -17670.456 259.60338 259.60338 44076.851 44076.851 -566.33503 -566.33503 9000 -17537.79 -17537.79 -17668.187 -17668.187 252.26117 252.26117 44093.367 44093.367 -1040.9334 -1040.9334 Loop time of 152.078 on 1 procs for 1000 steps with 4000 atoms Performance: 0.568 ns/day, 42.244 hours/ns, 6.576 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.79 | 151.79 | 151.79 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059988 | 0.059988 | 0.059988 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.20516 | 0.20516 | 0.20516 | 0.0 | 0.13 Other | | 0.0191 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135.00 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540560.0 ave 540560 max 540560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540560 Ave neighs/atom = 135.14000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.578876790472, Press = -2.44063757603464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17537.79 -17537.79 -17668.187 -17668.187 252.26117 252.26117 44093.367 44093.367 -1040.9334 -1040.9334 10000 -17536.06 -17536.06 -17667.104 -17667.104 253.51189 253.51189 44030.478 44030.478 1715.3656 1715.3656 Loop time of 141.922 on 1 procs for 1000 steps with 4000 atoms Performance: 0.609 ns/day, 39.423 hours/ns, 7.046 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.64 | 141.64 | 141.64 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039822 | 0.039822 | 0.039822 | 0.0 | 0.03 Output | 3.94e-05 | 3.94e-05 | 3.94e-05 | 0.0 | 0.00 Modify | 0.22734 | 0.22734 | 0.22734 | 0.0 | 0.16 Other | | 0.01908 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107.00 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540618.0 ave 540618 max 540618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540618 Ave neighs/atom = 135.15450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.499438378758, Press = -9.90855274412703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17536.06 -17536.06 -17667.104 -17667.104 253.51189 253.51189 44030.478 44030.478 1715.3656 1715.3656 11000 -17536.5 -17536.5 -17665.642 -17665.642 249.8338 249.8338 44110.878 44110.878 -1599.8431 -1599.8431 Loop time of 142.078 on 1 procs for 1000 steps with 4000 atoms Performance: 0.608 ns/day, 39.466 hours/ns, 7.038 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.51 | 141.51 | 141.51 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060568 | 0.060568 | 0.060568 | 0.0 | 0.04 Output | 0.021073 | 0.021073 | 0.021073 | 0.0 | 0.01 Modify | 0.4701 | 0.4701 | 0.4701 | 0.0 | 0.33 Other | | 0.01904 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6148.00 ave 6148 max 6148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540890.0 ave 540890 max 540890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540890 Ave neighs/atom = 135.22250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.498973554974, Press = -9.44131614200935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17536.5 -17536.5 -17665.642 -17665.642 249.8338 249.8338 44110.878 44110.878 -1599.8431 -1599.8431 12000 -17542.273 -17542.273 -17669.749 -17669.749 246.61163 246.61163 44038.667 44038.667 1017.9103 1017.9103 Loop time of 147.846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.584 ns/day, 41.068 hours/ns, 6.764 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.61 | 147.61 | 147.61 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0391 | 0.0391 | 0.0391 | 0.0 | 0.03 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16208 | 0.16208 | 0.16208 | 0.0 | 0.11 Other | | 0.03859 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113.00 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540698.0 ave 540698 max 540698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540698 Ave neighs/atom = 135.17450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.509911155519, Press = -1.18159425835371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17542.273 -17542.273 -17669.749 -17669.749 246.61163 246.61163 44038.667 44038.667 1017.9103 1017.9103 13000 -17535.201 -17535.201 -17668.99 -17668.99 258.82283 258.82283 44075.229 44075.229 -283.81179 -283.81179 Loop time of 146.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.591 ns/day, 40.586 hours/ns, 6.844 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.88 | 145.88 | 145.88 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040095 | 0.040095 | 0.040095 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16744 | 0.16744 | 0.16744 | 0.0 | 0.11 Other | | 0.01887 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6179.00 ave 6179 max 6179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540944.0 ave 540944 max 540944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540944 Ave neighs/atom = 135.23600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.47050363034, Press = -8.51147734512624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17535.201 -17535.201 -17668.99 -17668.99 258.82283 258.82283 44075.229 44075.229 -283.81179 -283.81179 14000 -17538.317 -17538.317 -17670.222 -17670.222 255.17812 255.17812 44077.55 44077.55 -569.31836 -569.31836 Loop time of 144.866 on 1 procs for 1000 steps with 4000 atoms Performance: 0.596 ns/day, 40.240 hours/ns, 6.903 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.64 | 144.64 | 144.64 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039597 | 0.039597 | 0.039597 | 0.0 | 0.03 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.1651 | 0.1651 | 0.1651 | 0.0 | 0.11 Other | | 0.01883 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6088.00 ave 6088 max 6088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540794.0 ave 540794 max 540794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540794 Ave neighs/atom = 135.19850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.424655880146, Press = -2.98644812160279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17538.317 -17538.317 -17670.222 -17670.222 255.17812 255.17812 44077.55 44077.55 -569.31836 -569.31836 15000 -17536.262 -17536.262 -17667.152 -17667.152 253.21427 253.21427 44044.554 44044.554 1117.3481 1117.3481 Loop time of 148.517 on 1 procs for 1000 steps with 4000 atoms Performance: 0.582 ns/day, 41.255 hours/ns, 6.733 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.27 | 148.27 | 148.27 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059818 | 0.059818 | 0.059818 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16466 | 0.16466 | 0.16466 | 0.0 | 0.11 Other | | 0.01879 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152.00 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540696.0 ave 540696 max 540696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540696 Ave neighs/atom = 135.17400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.351057076564, Press = -4.91533947548464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17536.262 -17536.262 -17667.152 -17667.152 253.21427 253.21427 44044.554 44044.554 1117.3481 1117.3481 16000 -17539.631 -17539.631 -17670.706 -17670.706 253.57358 253.57358 44129.338 44129.338 -2828.7888 -2828.7888 Loop time of 148.197 on 1 procs for 1000 steps with 4000 atoms Performance: 0.583 ns/day, 41.166 hours/ns, 6.748 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.85 | 147.85 | 147.85 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07931 | 0.07931 | 0.07931 | 0.0 | 0.05 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.24993 | 0.24993 | 0.24993 | 0.0 | 0.17 Other | | 0.01887 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6062.00 ave 6062 max 6062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540984.0 ave 540984 max 540984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540984 Ave neighs/atom = 135.24600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.4250119571, Press = -5.39182996295955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17539.631 -17539.631 -17670.706 -17670.706 253.57358 253.57358 44129.338 44129.338 -2828.7888 -2828.7888 17000 -17535.403 -17535.403 -17668.395 -17668.395 257.28206 257.28206 44019.876 44019.876 2017.6818 2017.6818 Loop time of 148.334 on 1 procs for 1000 steps with 4000 atoms Performance: 0.582 ns/day, 41.204 hours/ns, 6.742 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.07 | 148.07 | 148.07 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059492 | 0.059492 | 0.059492 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.18222 | 0.18222 | 0.18222 | 0.0 | 0.12 Other | | 0.01879 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6143.00 ave 6143 max 6143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540490.0 ave 540490 max 540490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540490 Ave neighs/atom = 135.12250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.575035425235, Press = -0.710616162973575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17535.403 -17535.403 -17668.395 -17668.395 257.28206 257.28206 44019.876 44019.876 2017.6818 2017.6818 18000 -17534.377 -17534.377 -17664.095 -17664.095 250.94861 250.94861 44084.468 44084.468 -356.50489 -356.50489 Loop time of 147.908 on 1 procs for 1000 steps with 4000 atoms Performance: 0.584 ns/day, 41.086 hours/ns, 6.761 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.63 | 147.63 | 147.63 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039094 | 0.039094 | 0.039094 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.22228 | 0.22228 | 0.22228 | 0.0 | 0.15 Other | | 0.01878 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6085.00 ave 6085 max 6085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540980.0 ave 540980 max 540980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540980 Ave neighs/atom = 135.24500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.665276331352, Press = -5.25851842274461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17534.377 -17534.377 -17664.095 -17664.095 250.94861 250.94861 44084.468 44084.468 -356.50489 -356.50489 19000 -17539.15 -17539.15 -17669.816 -17669.816 252.78141 252.78141 44064.381 44064.381 -57.009189 -57.009189 Loop time of 147.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.587 ns/day, 40.873 hours/ns, 6.796 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.92 | 146.92 | 146.92 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039857 | 0.039857 | 0.039857 | 0.0 | 0.03 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16925 | 0.16925 | 0.16925 | 0.0 | 0.12 Other | | 0.01851 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6195.00 ave 6195 max 6195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540902.0 ave 540902 max 540902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540902 Ave neighs/atom = 135.22550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.786661047412, Press = -1.83277068008631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17539.15 -17539.15 -17669.816 -17669.816 252.78141 252.78141 44064.381 44064.381 -57.009189 -57.009189 20000 -17540.392 -17540.392 -17668.523 -17668.523 247.87788 247.87788 44061.415 44061.415 172.70082 172.70082 Loop time of 149.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.577 ns/day, 41.564 hours/ns, 6.683 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.37 | 149.37 | 149.37 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039586 | 0.039586 | 0.039586 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18111 | 0.18111 | 0.18111 | 0.0 | 0.12 Other | | 0.0384 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082.00 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540770.0 ave 540770 max 540770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540770 Ave neighs/atom = 135.19250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.816008103466, Press = -2.73081894418025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17540.392 -17540.392 -17668.523 -17668.523 247.87788 247.87788 44061.415 44061.415 172.70082 172.70082 21000 -17536.694 -17536.694 -17667.021 -17667.021 252.12589 252.12589 44083.014 44083.014 -499.40088 -499.40088 Loop time of 148.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.582 ns/day, 41.234 hours/ns, 6.737 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.14 | 148.14 | 148.14 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059793 | 0.059793 | 0.059793 | 0.0 | 0.04 Output | 6.03e-05 | 6.03e-05 | 6.03e-05 | 0.0 | 0.00 Modify | 0.22158 | 0.22158 | 0.22158 | 0.0 | 0.15 Other | | 0.01873 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6169.00 ave 6169 max 6169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540768.0 ave 540768 max 540768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540768 Ave neighs/atom = 135.19200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.839102242877, Press = -2.99283696948061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17536.694 -17536.694 -17667.021 -17667.021 252.12589 252.12589 44083.014 44083.014 -499.40088 -499.40088 22000 -17530.071 -17530.071 -17665.392 -17665.392 261.78697 261.78697 44073.958 44073.958 120.35965 120.35965 Loop time of 141.977 on 1 procs for 1000 steps with 4000 atoms Performance: 0.609 ns/day, 39.438 hours/ns, 7.043 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.73 | 141.73 | 141.73 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039155 | 0.039155 | 0.039155 | 0.0 | 0.03 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.19239 | 0.19239 | 0.19239 | 0.0 | 0.14 Other | | 0.01885 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6067.00 ave 6067 max 6067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540712.0 ave 540712 max 540712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540712 Ave neighs/atom = 135.17800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.854465768283, Press = -2.36282507918303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17530.071 -17530.071 -17665.392 -17665.392 261.78697 261.78697 44073.958 44073.958 120.35965 120.35965 23000 -17537.816 -17537.816 -17666.183 -17666.183 248.33468 248.33468 44092.169 44092.169 -885.33961 -885.33961 Loop time of 142.188 on 1 procs for 1000 steps with 4000 atoms Performance: 0.608 ns/day, 39.497 hours/ns, 7.033 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.92 | 141.92 | 141.92 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039898 | 0.039898 | 0.039898 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.1841 | 0.1841 | 0.1841 | 0.0 | 0.13 Other | | 0.04908 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6146.00 ave 6146 max 6146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540878.0 ave 540878 max 540878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540878 Ave neighs/atom = 135.21950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.957138886742, Press = -3.22075190188711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17537.816 -17537.816 -17666.183 -17666.183 248.33468 248.33468 44092.169 44092.169 -885.33961 -885.33961 24000 -17534.949 -17534.949 -17666.451 -17666.451 254.39919 254.39919 44053.034 44053.034 789.55942 789.55942 Loop time of 132.457 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.794 hours/ns, 7.550 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.24 | 132.24 | 132.24 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039285 | 0.039285 | 0.039285 | 0.0 | 0.03 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.16242 | 0.16242 | 0.16242 | 0.0 | 0.12 Other | | 0.0192 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6088.00 ave 6088 max 6088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540704.0 ave 540704 max 540704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540704 Ave neighs/atom = 135.17600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.995170342837, Press = -0.433658151674762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17534.949 -17534.949 -17666.451 -17666.451 254.39919 254.39919 44053.034 44053.034 789.55942 789.55942 25000 -17539.485 -17539.485 -17668.559 -17668.559 249.70097 249.70097 44062.102 44062.102 188.92787 188.92787 Loop time of 136.476 on 1 procs for 1000 steps with 4000 atoms Performance: 0.633 ns/day, 37.910 hours/ns, 7.327 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.24 | 136.24 | 136.24 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039822 | 0.039822 | 0.039822 | 0.0 | 0.03 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.1616 | 0.1616 | 0.1616 | 0.0 | 0.12 Other | | 0.03864 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6165.00 ave 6165 max 6165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540952.0 ave 540952 max 540952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540952 Ave neighs/atom = 135.23800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.962611265971, Press = -4.75340774095425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17539.485 -17539.485 -17668.559 -17668.559 249.70097 249.70097 44062.102 44062.102 188.92787 188.92787 26000 -17536.252 -17536.252 -17668.052 -17668.052 254.975 254.975 44099.399 44099.399 -1311.9104 -1311.9104 Loop time of 138.458 on 1 procs for 1000 steps with 4000 atoms Performance: 0.624 ns/day, 38.460 hours/ns, 7.222 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.21 | 138.21 | 138.21 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039726 | 0.039726 | 0.039726 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.18619 | 0.18619 | 0.18619 | 0.0 | 0.13 Other | | 0.01861 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091.00 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540736.0 ave 540736 max 540736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540736 Ave neighs/atom = 135.18400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.926323783392, Press = -0.181042233216514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17536.252 -17536.252 -17668.052 -17668.052 254.975 254.975 44099.399 44099.399 -1311.9104 -1311.9104 27000 -17535.76 -17535.76 -17665.016 -17665.016 250.05567 250.05567 44051.605 44051.605 936.23686 936.23686 Loop time of 141.081 on 1 procs for 1000 steps with 4000 atoms Performance: 0.612 ns/day, 39.189 hours/ns, 7.088 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.78 | 140.78 | 140.78 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059972 | 0.059972 | 0.059972 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.22383 | 0.22383 | 0.22383 | 0.0 | 0.16 Other | | 0.01892 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6136.00 ave 6136 max 6136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540564.0 ave 540564 max 540564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540564 Ave neighs/atom = 135.14100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.871852661654, Press = -2.23977695833422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17535.76 -17535.76 -17665.016 -17665.016 250.05567 250.05567 44051.605 44051.605 936.23686 936.23686 28000 -17537.49 -17537.49 -17669.373 -17669.373 255.13639 255.13639 44074.83 44074.83 -397.83381 -397.83381 Loop time of 136.005 on 1 procs for 1000 steps with 4000 atoms Performance: 0.635 ns/day, 37.779 hours/ns, 7.353 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.68 | 135.68 | 135.68 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060387 | 0.060387 | 0.060387 | 0.0 | 0.04 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.2229 | 0.2229 | 0.2229 | 0.0 | 0.16 Other | | 0.03885 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119.00 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540924.0 ave 540924 max 540924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540924 Ave neighs/atom = 135.23100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.894742125262, Press = -1.8912165436424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17537.49 -17537.49 -17669.373 -17669.373 255.13639 255.13639 44074.83 44074.83 -397.83381 -397.83381 29000 -17533.244 -17533.244 -17667.387 -17667.387 259.50953 259.50953 44066.35 44066.35 297.49474 297.49474 Loop time of 138.013 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.337 hours/ns, 7.246 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.77 | 137.77 | 137.77 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039905 | 0.039905 | 0.039905 | 0.0 | 0.03 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.18551 | 0.18551 | 0.18551 | 0.0 | 0.13 Other | | 0.01886 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6133.00 ave 6133 max 6133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540564.0 ave 540564 max 540564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540564 Ave neighs/atom = 135.14100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.933096024321, Press = -1.6193459992741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17533.244 -17533.244 -17667.387 -17667.387 259.50953 259.50953 44066.35 44066.35 297.49474 297.49474 30000 -17538.232 -17538.232 -17668.08 -17668.08 251.19879 251.19879 44071.323 44071.323 -183.80608 -183.80608 Loop time of 136.696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.632 ns/day, 37.971 hours/ns, 7.316 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.46 | 136.46 | 136.46 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04067 | 0.04067 | 0.04067 | 0.0 | 0.03 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.17503 | 0.17503 | 0.17503 | 0.0 | 0.13 Other | | 0.01908 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098.00 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540594.0 ave 540594 max 540594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540594 Ave neighs/atom = 135.14850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.994844529174, Press = -2.71725143443818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17538.232 -17538.232 -17668.08 -17668.08 251.19879 251.19879 44071.323 44071.323 -183.80608 -183.80608 31000 -17531.777 -17531.777 -17664.796 -17664.796 257.33342 257.33342 44092.166 44092.166 -563.26374 -563.26374 Loop time of 135.769 on 1 procs for 1000 steps with 4000 atoms Performance: 0.636 ns/day, 37.714 hours/ns, 7.365 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.51 | 135.51 | 135.51 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041774 | 0.041774 | 0.041774 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.19344 | 0.19344 | 0.19344 | 0.0 | 0.14 Other | | 0.01899 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105.00 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540654.0 ave 540654 max 540654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540654 Ave neighs/atom = 135.16350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.058911998281, Press = -0.20882550923464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17531.777 -17531.777 -17664.796 -17664.796 257.33342 257.33342 44092.166 44092.166 -563.26374 -563.26374 32000 -17534.965 -17534.965 -17667.224 -17667.224 255.86528 255.86528 44033.502 44033.502 1593.0029 1593.0029 Loop time of 137.017 on 1 procs for 1000 steps with 4000 atoms Performance: 0.631 ns/day, 38.060 hours/ns, 7.298 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.79 | 136.79 | 136.79 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039664 | 0.039664 | 0.039664 | 0.0 | 0.03 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.16414 | 0.16414 | 0.16414 | 0.0 | 0.12 Other | | 0.01893 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6094.00 ave 6094 max 6094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540628.0 ave 540628 max 540628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540628 Ave neighs/atom = 135.15700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.075512153274, Press = -2.78104454349474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17534.965 -17534.965 -17667.224 -17667.224 255.86528 255.86528 44033.502 44033.502 1593.0029 1593.0029 33000 -17539.98 -17539.98 -17671.537 -17671.537 254.50722 254.50722 44103.547 44103.547 -1844.8682 -1844.8682 Loop time of 137.061 on 1 procs for 1000 steps with 4000 atoms Performance: 0.630 ns/day, 38.073 hours/ns, 7.296 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.79 | 136.79 | 136.79 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039716 | 0.039716 | 0.039716 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.21326 | 0.21326 | 0.21326 | 0.0 | 0.16 Other | | 0.0189 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6140.00 ave 6140 max 6140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540714.0 ave 540714 max 540714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540714 Ave neighs/atom = 135.17850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.043424308561, Press = -1.43769833594088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17539.98 -17539.98 -17671.537 -17671.537 254.50722 254.50722 44103.547 44103.547 -1844.8682 -1844.8682 34000 -17536.954 -17536.954 -17667.675 -17667.675 252.88766 252.88766 44036.499 44036.499 1373.435 1373.435 Loop time of 136.754 on 1 procs for 1000 steps with 4000 atoms Performance: 0.632 ns/day, 37.987 hours/ns, 7.312 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.53 | 136.53 | 136.53 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039717 | 0.039717 | 0.039717 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16592 | 0.16592 | 0.16592 | 0.0 | 0.12 Other | | 0.01865 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6093.00 ave 6093 max 6093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540476.0 ave 540476 max 540476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540476 Ave neighs/atom = 135.11900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.018636655095, Press = -0.60937715674868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17536.954 -17536.954 -17667.675 -17667.675 252.88766 252.88766 44036.499 44036.499 1373.435 1373.435 35000 -17534.193 -17534.193 -17665.692 -17665.692 254.39528 254.39528 44084.324 44084.324 -449.47631 -449.47631 Loop time of 138.593 on 1 procs for 1000 steps with 4000 atoms Performance: 0.623 ns/day, 38.498 hours/ns, 7.215 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.35 | 138.35 | 138.35 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040486 | 0.040486 | 0.040486 | 0.0 | 0.03 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.18366 | 0.18366 | 0.18366 | 0.0 | 0.13 Other | | 0.01901 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6147.00 ave 6147 max 6147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540854.0 ave 540854 max 540854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540854 Ave neighs/atom = 135.21350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.974826842351, Press = -2.17627004503377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17534.193 -17534.193 -17665.692 -17665.692 254.39528 254.39528 44084.324 44084.324 -449.47631 -449.47631 36000 -17537.527 -17537.527 -17668.155 -17668.155 252.70846 252.70846 44065.921 44065.921 41.612533 41.612533 Loop time of 181.326 on 1 procs for 1000 steps with 4000 atoms Performance: 0.476 ns/day, 50.368 hours/ns, 5.515 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181 | 181 | 181 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060056 | 0.060056 | 0.060056 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.24481 | 0.24481 | 0.24481 | 0.0 | 0.14 Other | | 0.01907 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6086.00 ave 6086 max 6086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540738.0 ave 540738 max 540738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540738 Ave neighs/atom = 135.18450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.986428057653, Press = -1.05490329440745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17537.527 -17537.527 -17668.155 -17668.155 252.70846 252.70846 44065.921 44065.921 41.612533 41.612533 37000 -17539.267 -17539.267 -17667.41 -17667.41 247.90113 247.90113 44057.778 44057.778 428.00706 428.00706 Loop time of 178.688 on 1 procs for 1000 steps with 4000 atoms Performance: 0.484 ns/day, 49.635 hours/ns, 5.596 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.38 | 178.38 | 178.38 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060504 | 0.060504 | 0.060504 | 0.0 | 0.03 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.22327 | 0.22327 | 0.22327 | 0.0 | 0.12 Other | | 0.01882 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6180.00 ave 6180 max 6180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540636.0 ave 540636 max 540636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540636 Ave neighs/atom = 135.15900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.006141713292, Press = -1.63109292573222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17539.267 -17539.267 -17667.41 -17667.41 247.90113 247.90113 44057.778 44057.778 428.00706 428.00706 38000 -17533.962 -17533.962 -17665.793 -17665.793 255.03601 255.03601 44099.566 44099.566 -1040.1118 -1040.1118 Loop time of 182.214 on 1 procs for 1000 steps with 4000 atoms Performance: 0.474 ns/day, 50.615 hours/ns, 5.488 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.76 | 181.76 | 181.76 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079981 | 0.079981 | 0.079981 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.29667 | 0.29667 | 0.29667 | 0.0 | 0.16 Other | | 0.07881 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6099.00 ave 6099 max 6099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540678.0 ave 540678 max 540678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540678 Ave neighs/atom = 135.16950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.043146773164, Press = -1.3768228302807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17533.962 -17533.962 -17665.793 -17665.793 255.03601 255.03601 44099.566 44099.566 -1040.1118 -1040.1118 39000 -17537.554 -17537.554 -17668.313 -17668.313 252.96316 252.96316 44010.485 44010.485 2410.2719 2410.2719 Loop time of 180.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.478 ns/day, 50.174 hours/ns, 5.536 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.29 | 180.29 | 180.29 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03962 | 0.03962 | 0.03962 | 0.0 | 0.02 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.28098 | 0.28098 | 0.28098 | 0.0 | 0.16 Other | | 0.01856 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6104.00 ave 6104 max 6104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540688.0 ave 540688 max 540688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540688 Ave neighs/atom = 135.17200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.073801090959, Press = -0.534493925280976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17537.554 -17537.554 -17668.313 -17668.313 252.96316 252.96316 44010.485 44010.485 2410.2719 2410.2719 40000 -17535.487 -17535.487 -17666.587 -17666.587 253.6204 253.6204 44099.404 44099.404 -1174.6883 -1174.6883 Loop time of 177.438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.487 ns/day, 49.288 hours/ns, 5.636 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.1 | 177.1 | 177.1 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059846 | 0.059846 | 0.059846 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.26253 | 0.26253 | 0.26253 | 0.0 | 0.15 Other | | 0.01871 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113.00 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540846.0 ave 540846 max 540846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540846 Ave neighs/atom = 135.21150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.077603533872, Press = -2.57952547062736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17535.487 -17535.487 -17666.587 -17666.587 253.6204 253.6204 44099.404 44099.404 -1174.6883 -1174.6883 41000 -17539.567 -17539.567 -17668.947 -17668.947 250.2958 250.2958 44073.079 44073.079 -383.88189 -383.88189 Loop time of 176.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.488 ns/day, 49.166 hours/ns, 5.650 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.66 | 176.66 | 176.66 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039651 | 0.039651 | 0.039651 | 0.0 | 0.02 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.25382 | 0.25382 | 0.25382 | 0.0 | 0.14 Other | | 0.03906 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113.00 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540560.0 ave 540560 max 540560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540560 Ave neighs/atom = 135.14000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.062086746976, Press = -0.264944916740371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17539.567 -17539.567 -17668.947 -17668.947 250.2958 250.2958 44073.079 44073.079 -383.88189 -383.88189 42000 -17533.368 -17533.368 -17666.165 -17666.165 256.90415 256.90415 44047.521 44047.521 1070.218 1070.218 Loop time of 173.112 on 1 procs for 1000 steps with 4000 atoms Performance: 0.499 ns/day, 48.087 hours/ns, 5.777 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.77 | 172.77 | 172.77 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039528 | 0.039528 | 0.039528 | 0.0 | 0.02 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.26209 | 0.26209 | 0.26209 | 0.0 | 0.15 Other | | 0.03868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6057.00 ave 6057 max 6057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540536.0 ave 540536 max 540536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540536 Ave neighs/atom = 135.13400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.041828667438, Press = -1.75786428456859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17533.368 -17533.368 -17666.165 -17666.165 256.90415 256.90415 44047.521 44047.521 1070.218 1070.218 43000 -17537.357 -17537.357 -17668.718 -17668.718 254.12667 254.12667 44085.584 44085.584 -847.20781 -847.20781 Loop time of 165.492 on 1 procs for 1000 steps with 4000 atoms Performance: 0.522 ns/day, 45.970 hours/ns, 6.043 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.24 | 165.24 | 165.24 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040055 | 0.040055 | 0.040055 | 0.0 | 0.02 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.18429 | 0.18429 | 0.18429 | 0.0 | 0.11 Other | | 0.03093 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135.00 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540760.0 ave 540760 max 540760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540760 Ave neighs/atom = 135.19000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.038997069413, Press = -1.18478026730499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17537.357 -17537.357 -17668.718 -17668.718 254.12667 254.12667 44085.584 44085.584 -847.20781 -847.20781 44000 -17536.82 -17536.82 -17667.759 -17667.759 253.30974 253.30974 44058.412 44058.412 406.69707 406.69707 Loop time of 162.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.533 ns/day, 45.045 hours/ns, 6.167 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.84 | 161.84 | 161.84 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041477 | 0.041477 | 0.041477 | 0.0 | 0.03 Output | 8.26e-05 | 8.26e-05 | 8.26e-05 | 0.0 | 0.00 Modify | 0.24361 | 0.24361 | 0.24361 | 0.0 | 0.15 Other | | 0.03891 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111.00 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540536.0 ave 540536 max 540536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540536 Ave neighs/atom = 135.13400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.041943258864, Press = -0.993189491817318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17536.82 -17536.82 -17667.759 -17667.759 253.30974 253.30974 44058.412 44058.412 406.69707 406.69707 45000 -17536.223 -17536.223 -17666.967 -17666.967 252.93243 252.93243 44074.142 44074.142 -178.10953 -178.10953 Loop time of 157.049 on 1 procs for 1000 steps with 4000 atoms Performance: 0.550 ns/day, 43.625 hours/ns, 6.367 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.8 | 156.8 | 156.8 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039387 | 0.039387 | 0.039387 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18955 | 0.18955 | 0.18955 | 0.0 | 0.12 Other | | 0.01878 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6130.00 ave 6130 max 6130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540678.0 ave 540678 max 540678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540678 Ave neighs/atom = 135.16950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.00352720503, Press = -1.51150335993486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17536.223 -17536.223 -17666.967 -17666.967 252.93243 252.93243 44074.142 44074.142 -178.10953 -178.10953 46000 -17538.597 -17538.597 -17668.988 -17668.988 252.25095 252.25095 44074.172 44074.172 -422.78399 -422.78399 Loop time of 150.148 on 1 procs for 1000 steps with 4000 atoms Performance: 0.575 ns/day, 41.708 hours/ns, 6.660 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.88 | 149.88 | 149.88 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039724 | 0.039724 | 0.039724 | 0.0 | 0.03 Output | 5.33e-05 | 5.33e-05 | 5.33e-05 | 0.0 | 0.00 Modify | 0.20786 | 0.20786 | 0.20786 | 0.0 | 0.14 Other | | 0.01884 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6125.00 ave 6125 max 6125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540676.0 ave 540676 max 540676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540676 Ave neighs/atom = 135.16900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.019526331287, Press = -0.688672511774344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17538.597 -17538.597 -17668.988 -17668.988 252.25095 252.25095 44074.172 44074.172 -422.78399 -422.78399 47000 -17532.596 -17532.596 -17667.081 -17667.081 260.17079 260.17079 44031.993 44031.993 1692.7979 1692.7979 Loop time of 145.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.530 hours/ns, 6.854 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.62 | 145.62 | 145.62 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050041 | 0.050041 | 0.050041 | 0.0 | 0.03 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.2019 | 0.2019 | 0.2019 | 0.0 | 0.14 Other | | 0.03899 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6083.00 ave 6083 max 6083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540738.0 ave 540738 max 540738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540738 Ave neighs/atom = 135.18450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.062987087637, Press = -1.58793921791954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17532.596 -17532.596 -17667.081 -17667.081 260.17079 260.17079 44031.993 44031.993 1692.7979 1692.7979 48000 -17538.171 -17538.171 -17667.893 -17667.893 250.95589 250.95589 44122.643 44122.643 -2309.5353 -2309.5353 Loop time of 141.484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.611 ns/day, 39.301 hours/ns, 7.068 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.21 | 141.21 | 141.21 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061194 | 0.061194 | 0.061194 | 0.0 | 0.04 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.19532 | 0.19532 | 0.19532 | 0.0 | 0.14 Other | | 0.01892 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6140.00 ave 6140 max 6140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540932.0 ave 540932 max 540932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540932 Ave neighs/atom = 135.23300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.078604741221, Press = -1.40340217420638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17538.171 -17538.171 -17667.893 -17667.893 250.95589 250.95589 44122.643 44122.643 -2309.5353 -2309.5353 49000 -17533.555 -17533.555 -17666.452 -17666.452 257.09821 257.09821 44037.074 44037.074 1444.5775 1444.5775 Loop time of 137.564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.628 ns/day, 38.212 hours/ns, 7.269 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.31 | 137.31 | 137.31 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039399 | 0.039399 | 0.039399 | 0.0 | 0.03 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.19968 | 0.19968 | 0.19968 | 0.0 | 0.15 Other | | 0.01876 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6078.00 ave 6078 max 6078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540410.0 ave 540410 max 540410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540410 Ave neighs/atom = 135.10250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.07420751795, Press = -0.244864376475917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17533.555 -17533.555 -17666.452 -17666.452 257.09821 257.09821 44037.074 44037.074 1444.5775 1444.5775 50000 -17538.87 -17538.87 -17668.744 -17668.744 251.25019 251.25019 44071.066 44071.066 -229.13347 -229.13347 Loop time of 142.148 on 1 procs for 1000 steps with 4000 atoms Performance: 0.608 ns/day, 39.486 hours/ns, 7.035 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.86 | 141.86 | 141.86 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041033 | 0.041033 | 0.041033 | 0.0 | 0.03 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.2072 | 0.2072 | 0.2072 | 0.0 | 0.15 Other | | 0.04031 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6186.00 ave 6186 max 6186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540880.0 ave 540880 max 540880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540880 Ave neighs/atom = 135.22000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.078855209471, Press = -1.73012855232558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17538.87 -17538.87 -17668.744 -17668.744 251.25019 251.25019 44071.066 44071.066 -229.13347 -229.13347 51000 -17533.929 -17533.929 -17665.719 -17665.719 254.95779 254.95779 44091.39 44091.39 -729.37641 -729.37641 Loop time of 139.296 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.693 hours/ns, 7.179 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.05 | 139.05 | 139.05 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040654 | 0.040654 | 0.040654 | 0.0 | 0.03 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.18659 | 0.18659 | 0.18659 | 0.0 | 0.13 Other | | 0.0191 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6074.00 ave 6074 max 6074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540674.0 ave 540674 max 540674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540674 Ave neighs/atom = 135.16850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.098678937553, Press = -0.70726535578347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17533.929 -17533.929 -17665.719 -17665.719 254.95779 254.95779 44091.39 44091.39 -729.37641 -729.37641 52000 -17536.532 -17536.532 -17667.014 -17667.014 252.4273 252.4273 44049.031 44049.031 893.53978 893.53978 Loop time of 141.065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.612 ns/day, 39.185 hours/ns, 7.089 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.81 | 140.81 | 140.81 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044176 | 0.044176 | 0.044176 | 0.0 | 0.03 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.18873 | 0.18873 | 0.18873 | 0.0 | 0.13 Other | | 0.01957 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122.00 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540556.0 ave 540556 max 540556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540556 Ave neighs/atom = 135.13900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.093727690116, Press = -1.10398730256375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17536.532 -17536.532 -17667.014 -17667.014 252.4273 252.4273 44049.031 44049.031 893.53978 893.53978 53000 -17538.689 -17538.689 -17667.72 -17667.72 249.61842 249.61842 44081.311 44081.311 -549.68073 -549.68073 Loop time of 139.041 on 1 procs for 1000 steps with 4000 atoms Performance: 0.621 ns/day, 38.623 hours/ns, 7.192 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.77 | 138.77 | 138.77 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041386 | 0.041386 | 0.041386 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.20981 | 0.20981 | 0.20981 | 0.0 | 0.15 Other | | 0.01974 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6088.00 ave 6088 max 6088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540756.0 ave 540756 max 540756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540756 Ave neighs/atom = 135.18900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.102266601949, Press = -1.14864703711933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17538.689 -17538.689 -17667.72 -17667.72 249.61842 249.61842 44081.311 44081.311 -549.68073 -549.68073 54000 -17532.821 -17532.821 -17667.166 -17667.166 259.89897 259.89897 44042.46 44042.46 1148.5308 1148.5308 Loop time of 140.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.615 ns/day, 39.024 hours/ns, 7.118 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.21 | 140.21 | 140.21 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041851 | 0.041851 | 0.041851 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.19006 | 0.19006 | 0.19006 | 0.0 | 0.14 Other | | 0.04946 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6112.00 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540692.0 ave 540692 max 540692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540692 Ave neighs/atom = 135.17300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.128849308455, Press = -0.578223409019392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17532.821 -17532.821 -17667.166 -17667.166 259.89897 259.89897 44042.46 44042.46 1148.5308 1148.5308 55000 -17537.623 -17537.623 -17670.528 -17670.528 257.11448 257.11448 44089.123 44089.123 -1119.0938 -1119.0938 Loop time of 141.528 on 1 procs for 1000 steps with 4000 atoms Performance: 0.610 ns/day, 39.313 hours/ns, 7.066 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.3 | 141.3 | 141.3 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041141 | 0.041141 | 0.041141 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.1703 | 0.1703 | 0.1703 | 0.0 | 0.12 Other | | 0.01941 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6126.00 ave 6126 max 6126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540914.0 ave 540914 max 540914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540914 Ave neighs/atom = 135.22850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.13823137594, Press = -2.09887672785365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17537.623 -17537.623 -17670.528 -17670.528 257.11448 257.11448 44089.123 44089.123 -1119.0938 -1119.0938 56000 -17539.447 -17539.447 -17668.216 -17668.216 249.11331 249.11331 44078.908 44078.908 -584.65318 -584.65318 Loop time of 134.774 on 1 procs for 1000 steps with 4000 atoms Performance: 0.641 ns/day, 37.437 hours/ns, 7.420 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.53 | 134.53 | 134.53 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04116 | 0.04116 | 0.04116 | 0.0 | 0.03 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.18789 | 0.18789 | 0.18789 | 0.0 | 0.14 Other | | 0.01931 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107.00 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540482.0 ave 540482 max 540482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540482 Ave neighs/atom = 135.12050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 44068.7123568332 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0