# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391771733761*${_u_distance} variable latticeconst_converted equal 3.521391771733761*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139177173376 Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ChoiKimSeol_2017_NiMn__MO_348689608050_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 43665.9622831874 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9622831874/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9622831874/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9622831874/(1*1*${_u_distance}) variable V0_metal equal 43665.9622831874/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9622831874*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9622831874 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 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 43665.962 43665.962 3200.8637 3200.8637 1000 -17530.093 -17530.093 -17668.356 -17668.356 267.47983 267.47983 44119.697 44119.697 -2026.3015 -2026.3015 Loop time of 78.8079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.891 hours/ns, 12.689 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.514 | 78.514 | 78.514 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058121 | 0.058121 | 0.058121 | 0.0 | 0.07 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.21707 | 0.21707 | 0.21707 | 0.0 | 0.28 Other | | 0.01832 | | | 0.02 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17530.093 -17530.093 -17668.356 -17668.356 267.47983 267.47983 44119.697 44119.697 -2026.3015 -2026.3015 2000 -17537.851 -17537.851 -17665.863 -17665.863 247.64814 247.64814 44046.438 44046.438 1072.7777 1072.7777 Loop time of 81.9502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.764 hours/ns, 12.203 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.716 | 81.716 | 81.716 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038104 | 0.038104 | 0.038104 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.17819 | 0.17819 | 0.17819 | 0.0 | 0.22 Other | | 0.01835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313488.0 ave 313488 max 313488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313488 Ave neighs/atom = 78.372000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17537.851 -17537.851 -17665.863 -17665.863 247.64814 247.64814 44046.438 44046.438 1072.7777 1072.7777 3000 -17537.617 -17537.617 -17668.667 -17668.667 253.52538 253.52538 44068.269 44068.269 -111.50552 -111.50552 Loop time of 83.3738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.159 hours/ns, 11.994 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.14 | 83.14 | 83.14 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038122 | 0.038122 | 0.038122 | 0.0 | 0.05 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.1776 | 0.1776 | 0.1776 | 0.0 | 0.21 Other | | 0.01824 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313800.0 ave 313800 max 313800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313800 Ave neighs/atom = 78.450000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17537.617 -17537.617 -17668.667 -17668.667 253.52538 253.52538 44068.269 44068.269 -111.50552 -111.50552 4000 -17535.019 -17535.019 -17664.216 -17664.216 249.94055 249.94055 44083.053 44083.053 -268.1606 -268.1606 Loop time of 83.2318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.120 hours/ns, 12.015 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.939 | 82.939 | 82.939 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057652 | 0.057652 | 0.057652 | 0.0 | 0.07 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.21691 | 0.21691 | 0.21691 | 0.0 | 0.26 Other | | 0.01819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313746.0 ave 313746 max 313746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313746 Ave neighs/atom = 78.436500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17535.019 -17535.019 -17664.216 -17664.216 249.94055 249.94055 44083.053 44083.053 -268.1606 -268.1606 5000 -17538.817 -17538.817 -17671.232 -17671.232 256.16704 256.16704 44032.977 44032.977 1228.552 1228.552 Loop time of 80.3212 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.311 hours/ns, 12.450 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.076 | 80.076 | 80.076 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037725 | 0.037725 | 0.037725 | 0.0 | 0.05 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.18924 | 0.18924 | 0.18924 | 0.0 | 0.24 Other | | 0.01809 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313686.0 ave 313686 max 313686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313686 Ave neighs/atom = 78.421500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 250.913475573088, Press = -532.831960509332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17538.817 -17538.817 -17671.232 -17671.232 256.16704 256.16704 44032.977 44032.977 1228.552 1228.552 6000 -17534.041 -17534.041 -17664.645 -17664.645 252.66261 252.66261 44110.352 44110.352 -1397.0525 -1397.0525 Loop time of 82.5284 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.925 hours/ns, 12.117 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.286 | 82.286 | 82.286 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038285 | 0.038285 | 0.038285 | 0.0 | 0.05 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.1856 | 0.1856 | 0.1856 | 0.0 | 0.22 Other | | 0.01818 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313686.0 ave 313686 max 313686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313686 Ave neighs/atom = 78.421500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.808174911894, Press = -42.2789793992749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17534.041 -17534.041 -17664.645 -17664.645 252.66261 252.66261 44110.352 44110.352 -1397.0525 -1397.0525 7000 -17538.784 -17538.784 -17668.817 -17668.817 251.55639 251.55639 44033.259 44033.259 1429.1677 1429.1677 Loop time of 81.4483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.625 hours/ns, 12.278 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.185 | 81.185 | 81.185 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078266 | 0.078266 | 0.078266 | 0.0 | 0.10 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16117 | 0.16117 | 0.16117 | 0.0 | 0.20 Other | | 0.02366 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313710.0 ave 313710 max 313710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313710 Ave neighs/atom = 78.427500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.028788291379, Press = -5.41002936156725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17538.784 -17538.784 -17668.817 -17668.817 251.55639 251.55639 44033.259 44033.259 1429.1677 1429.1677 8000 -17536.264 -17536.264 -17670.456 -17670.456 259.60338 259.60338 44076.851 44076.851 -566.33379 -566.33379 Loop time of 83.9434 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.318 hours/ns, 11.913 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.694 | 83.694 | 83.694 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0378 | 0.0378 | 0.0378 | 0.0 | 0.05 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.1915 | 0.1915 | 0.1915 | 0.0 | 0.23 Other | | 0.01984 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313740.0 ave 313740 max 313740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313740 Ave neighs/atom = 78.435000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.00707729478, Press = -29.3109556999968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17536.264 -17536.264 -17670.456 -17670.456 259.60338 259.60338 44076.851 44076.851 -566.33379 -566.33379 9000 -17537.79 -17537.79 -17668.187 -17668.187 252.26117 252.26117 44093.367 44093.367 -1040.9415 -1040.9415 Loop time of 81.1949 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.554 hours/ns, 12.316 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.896 | 80.896 | 80.896 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038298 | 0.038298 | 0.038298 | 0.0 | 0.05 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.20197 | 0.20197 | 0.20197 | 0.0 | 0.25 Other | | 0.05895 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313558.0 ave 313558 max 313558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313558 Ave neighs/atom = 78.389500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.578876359852, Press = -2.44059131994429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17537.79 -17537.79 -17668.187 -17668.187 252.26117 252.26117 44093.367 44093.367 -1040.9415 -1040.9415 10000 -17536.061 -17536.061 -17667.104 -17667.104 253.51173 253.51173 44030.477 44030.477 1715.3786 1715.3786 Loop time of 86.2302 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.953 hours/ns, 11.597 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.951 | 85.951 | 85.951 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038515 | 0.038515 | 0.038515 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.22206 | 0.22206 | 0.22206 | 0.0 | 0.26 Other | | 0.01838 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313562.0 ave 313562 max 313562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313562 Ave neighs/atom = 78.390500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.499440288552, Press = -9.90854631929657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17536.061 -17536.061 -17667.104 -17667.104 253.51173 253.51173 44030.477 44030.477 1715.3786 1715.3786 11000 -17536.499 -17536.499 -17665.641 -17665.641 249.83424 249.83424 44110.879 44110.879 -1599.8296 -1599.8296 Loop time of 83.5508 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.209 hours/ns, 11.969 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.282 | 83.282 | 83.282 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058129 | 0.058129 | 0.058129 | 0.0 | 0.07 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.17207 | 0.17207 | 0.17207 | 0.0 | 0.21 Other | | 0.03826 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313754.0 ave 313754 max 313754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313754 Ave neighs/atom = 78.438500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.498985733866, Press = -9.44146177733372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17536.499 -17536.499 -17665.641 -17665.641 249.83424 249.83424 44110.879 44110.879 -1599.8296 -1599.8296 12000 -17542.273 -17542.273 -17669.749 -17669.749 246.61147 246.61147 44038.672 44038.672 1017.7026 1017.7026 Loop time of 86.3224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.978 hours/ns, 11.584 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.045 | 86.045 | 86.045 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038022 | 0.038022 | 0.038022 | 0.0 | 0.04 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.22153 | 0.22153 | 0.22153 | 0.0 | 0.26 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313640.0 ave 313640 max 313640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313640 Ave neighs/atom = 78.410000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.509911343079, Press = -1.18160366825086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17542.273 -17542.273 -17669.749 -17669.749 246.61147 246.61147 44038.672 44038.672 1017.7026 1017.7026 13000 -17535.199 -17535.199 -17668.989 -17668.989 258.82456 258.82456 44075.227 44075.227 -283.59325 -283.59325 Loop time of 84.9751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.017 ns/day, 23.604 hours/ns, 11.768 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.697 | 84.697 | 84.697 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057944 | 0.057944 | 0.057944 | 0.0 | 0.07 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.20226 | 0.20226 | 0.20226 | 0.0 | 0.24 Other | | 0.01817 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313660.0 ave 313660 max 313660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313660 Ave neighs/atom = 78.415000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.47056091596, Press = -8.51146622874564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17535.199 -17535.199 -17668.989 -17668.989 258.82456 258.82456 44075.227 44075.227 -283.59325 -283.59325 14000 -17538.312 -17538.312 -17670.219 -17670.219 255.18247 255.18247 44077.559 44077.559 -569.34288 -569.34288 Loop time of 79.8674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.185 hours/ns, 12.521 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.573 | 79.573 | 79.573 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057643 | 0.057643 | 0.057643 | 0.0 | 0.07 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.21875 | 0.21875 | 0.21875 | 0.0 | 0.27 Other | | 0.01808 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313670.0 ave 313670 max 313670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313670 Ave neighs/atom = 78.417500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.424490797678, Press = -2.98675149075903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17538.312 -17538.312 -17670.219 -17670.219 255.18247 255.18247 44077.559 44077.559 -569.34288 -569.34288 15000 -17536.276 -17536.276 -17667.159 -17667.159 253.20155 253.20155 44044.501 44044.501 1118.6824 1118.6824 Loop time of 83.8364 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.288 hours/ns, 11.928 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.617 | 83.617 | 83.617 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037778 | 0.037778 | 0.037778 | 0.0 | 0.05 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.16304 | 0.16304 | 0.16304 | 0.0 | 0.19 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313604.0 ave 313604 max 313604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313604 Ave neighs/atom = 78.401000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.350525359594, Press = -4.91404626676614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17536.276 -17536.276 -17667.159 -17667.159 253.20155 253.20155 44044.501 44044.501 1118.6824 1118.6824 16000 -17539.643 -17539.643 -17670.712 -17670.712 253.56072 253.56072 44129.337 44129.337 -2829.475 -2829.475 Loop time of 84.1547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.376 hours/ns, 11.883 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.806 | 83.806 | 83.806 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077705 | 0.077705 | 0.077705 | 0.0 | 0.09 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.22651 | 0.22651 | 0.22651 | 0.0 | 0.27 Other | | 0.04399 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313702.0 ave 313702 max 313702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313702 Ave neighs/atom = 78.425500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.423825853483, Press = -5.40613913078389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17539.643 -17539.643 -17670.712 -17670.712 253.56072 253.56072 44129.337 44129.337 -2829.475 -2829.475 17000 -17535.412 -17535.412 -17668.399 -17668.399 257.27226 257.27226 44020.054 44020.054 2009.7248 2009.7248 Loop time of 86.6724 on 1 procs for 1000 steps with 4000 atoms Performance: 0.997 ns/day, 24.076 hours/ns, 11.538 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.418 | 86.418 | 86.418 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037832 | 0.037832 | 0.037832 | 0.0 | 0.04 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.19871 | 0.19871 | 0.19871 | 0.0 | 0.23 Other | | 0.01819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313414.0 ave 313414 max 313414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313414 Ave neighs/atom = 78.353500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.572458776814, Press = -0.695403912730398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17535.412 -17535.412 -17668.399 -17668.399 257.27226 257.27226 44020.054 44020.054 2009.7248 2009.7248 18000 -17534.305 -17534.305 -17664.059 -17664.059 251.01856 251.01856 44084.38 44084.38 -348.271 -348.271 Loop time of 84.6513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.514 hours/ns, 11.813 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.413 | 84.413 | 84.413 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037963 | 0.037963 | 0.037963 | 0.0 | 0.04 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.18187 | 0.18187 | 0.18187 | 0.0 | 0.21 Other | | 0.01829 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313828.0 ave 313828 max 313828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313828 Ave neighs/atom = 78.457000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.66246785002, Press = -5.25893816393541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17534.305 -17534.305 -17664.059 -17664.059 251.01856 251.01856 44084.38 44084.38 -348.271 -348.271 19000 -17539.278 -17539.278 -17669.886 -17669.886 252.66961 252.66961 44064.003 44064.003 -49.778478 -49.778478 Loop time of 87.1027 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.195 hours/ns, 11.481 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.834 | 86.834 | 86.834 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077845 | 0.077845 | 0.077845 | 0.0 | 0.09 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.17269 | 0.17269 | 0.17269 | 0.0 | 0.20 Other | | 0.01817 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313708.0 ave 313708 max 313708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313708 Ave neighs/atom = 78.427000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.78746382543, Press = -1.77317409069835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17539.278 -17539.278 -17669.886 -17669.886 252.66961 252.66961 44064.003 44064.003 -49.778478 -49.778478 20000 -17540.112 -17540.112 -17668.388 -17668.388 248.15844 248.15844 44061.611 44061.611 182.20836 182.20836 Loop time of 85.4462 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.735 hours/ns, 11.703 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.189 | 85.189 | 85.189 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057861 | 0.057861 | 0.057861 | 0.0 | 0.07 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.18125 | 0.18125 | 0.18125 | 0.0 | 0.21 Other | | 0.01814 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313656.0 ave 313656 max 313656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313656 Ave neighs/atom = 78.414000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.807657805818, Press = -2.72314880926327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17540.112 -17540.112 -17668.388 -17668.388 248.15844 248.15844 44061.611 44061.611 182.20836 182.20836 21000 -17538.442 -17538.442 -17667.905 -17667.905 250.45535 250.45535 44083.015 44083.015 -611.87884 -611.87884 Loop time of 81.248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.569 hours/ns, 12.308 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.931 | 80.931 | 80.931 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037874 | 0.037874 | 0.037874 | 0.0 | 0.05 Output | 5.79e-05 | 5.79e-05 | 5.79e-05 | 0.0 | 0.00 Modify | 0.2608 | 0.2608 | 0.2608 | 0.0 | 0.32 Other | | 0.01826 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313646.0 ave 313646 max 313646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313646 Ave neighs/atom = 78.411500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.847672320915, Press = -2.76030853531501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17538.442 -17538.442 -17667.905 -17667.905 250.45535 250.45535 44083.015 44083.015 -611.87884 -611.87884 22000 -17533.212 -17533.212 -17667.193 -17667.193 259.19622 259.19622 44061.242 44061.242 432.60749 432.60749 Loop time of 84.678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.522 hours/ns, 11.809 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.379 | 84.379 | 84.379 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037647 | 0.037647 | 0.037647 | 0.0 | 0.04 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.24326 | 0.24326 | 0.24326 | 0.0 | 0.29 Other | | 0.01798 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313602.0 ave 313602 max 313602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313602 Ave neighs/atom = 78.400500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.915792833087, Press = -2.38449622285924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17533.212 -17533.212 -17667.193 -17667.193 259.19622 259.19622 44061.242 44061.242 432.60749 432.60749 23000 -17538.709 -17538.709 -17666.609 -17666.609 247.43147 247.43147 44093.605 44093.605 -1000.4292 -1000.4292 Loop time of 84.4851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.468 hours/ns, 11.836 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.268 | 84.268 | 84.268 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038003 | 0.038003 | 0.038003 | 0.0 | 0.04 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.16096 | 0.16096 | 0.16096 | 0.0 | 0.19 Other | | 0.0182 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313716.0 ave 313716 max 313716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313716 Ave neighs/atom = 78.429000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.986654089583, Press = -3.35267549689218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17538.709 -17538.709 -17666.609 -17666.609 247.43147 247.43147 44093.605 44093.605 -1000.4292 -1000.4292 24000 -17536.972 -17536.972 -17667.519 -17667.519 252.55238 252.55238 44047.517 44047.517 888.05345 888.05345 Loop time of 84.1898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.386 hours/ns, 11.878 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.952 | 83.952 | 83.952 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037942 | 0.037942 | 0.037942 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.18128 | 0.18128 | 0.18128 | 0.0 | 0.22 Other | | 0.01815 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313636.0 ave 313636 max 313636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313636 Ave neighs/atom = 78.409000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 44068.770850228 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0