# 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_KoShimLee_2011_NiH__MO_091278480940_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 = 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 43665.961 43665.961 3200.8994 3200.8994 1000 -17530.093 -17530.093 -17668.356 -17668.356 267.47983 267.47983 44119.697 44119.697 -2026.3008 -2026.3008 Loop time of 80.6864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.413 hours/ns, 12.394 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.404 | 80.404 | 80.404 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038843 | 0.038843 | 0.038843 | 0.0 | 0.05 Output | 6.33e-05 | 6.33e-05 | 6.33e-05 | 0.0 | 0.00 Modify | 0.22458 | 0.22458 | 0.22458 | 0.0 | 0.28 Other | | 0.01881 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17530.093 -17530.093 -17668.356 -17668.356 267.47983 267.47983 44119.697 44119.697 -2026.3008 -2026.3008 2000 -17537.851 -17537.851 -17665.863 -17665.863 247.64814 247.64814 44046.438 44046.438 1072.7767 1072.7767 Loop time of 87.8211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.395 hours/ns, 11.387 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.531 | 87.531 | 87.531 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038814 | 0.038814 | 0.038814 | 0.0 | 0.04 Output | 6.08e-05 | 6.08e-05 | 6.08e-05 | 0.0 | 0.00 Modify | 0.19278 | 0.19278 | 0.19278 | 0.0 | 0.22 Other | | 0.05895 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313488.0 ave 313488 max 313488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313488 Ave neighs/atom = 78.372000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17537.851 -17537.851 -17665.863 -17665.863 247.64814 247.64814 44046.438 44046.438 1072.7767 1072.7767 3000 -17537.617 -17537.617 -17668.667 -17668.667 253.52539 253.52539 44068.269 44068.269 -111.50609 -111.50609 Loop time of 86.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.998 ns/day, 24.039 hours/ns, 11.555 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.283 | 86.283 | 86.283 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03865 | 0.03865 | 0.03865 | 0.0 | 0.04 Output | 3.97e-05 | 3.97e-05 | 3.97e-05 | 0.0 | 0.00 Modify | 0.20108 | 0.20108 | 0.20108 | 0.0 | 0.23 Other | | 0.01903 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313800.0 ave 313800 max 313800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313800 Ave neighs/atom = 78.450000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17537.617 -17537.617 -17668.667 -17668.667 253.52539 253.52539 44068.269 44068.269 -111.50609 -111.50609 4000 -17535.019 -17535.019 -17664.216 -17664.216 249.94055 249.94055 44083.053 44083.053 -268.15946 -268.15946 Loop time of 89.6166 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.894 hours/ns, 11.159 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.396 | 89.396 | 89.396 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03904 | 0.03904 | 0.03904 | 0.0 | 0.04 Output | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.00 Modify | 0.1615 | 0.1615 | 0.1615 | 0.0 | 0.18 Other | | 0.01988 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313746.0 ave 313746 max 313746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313746 Ave neighs/atom = 78.436500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17535.019 -17535.019 -17664.216 -17664.216 249.94055 249.94055 44083.053 44083.053 -268.15946 -268.15946 5000 -17538.817 -17538.817 -17671.232 -17671.232 256.16704 256.16704 44032.977 44032.977 1228.5522 1228.5522 Loop time of 86.314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.976 hours/ns, 11.586 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.069 | 86.069 | 86.069 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041864 | 0.041864 | 0.041864 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16393 | 0.16393 | 0.16393 | 0.0 | 0.19 Other | | 0.03893 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313686.0 ave 313686 max 313686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313686 Ave neighs/atom = 78.421500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 250.913476045037, Press = -532.832324210905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17538.817 -17538.817 -17671.232 -17671.232 256.16704 256.16704 44032.977 44032.977 1228.5522 1228.5522 6000 -17534.041 -17534.041 -17664.645 -17664.645 252.66261 252.66261 44110.352 44110.352 -1397.0551 -1397.0551 Loop time of 84.2207 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.395 hours/ns, 11.874 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.977 | 83.977 | 83.977 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058718 | 0.058718 | 0.058718 | 0.0 | 0.07 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.16645 | 0.16645 | 0.16645 | 0.0 | 0.20 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313686.0 ave 313686 max 313686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313686 Ave neighs/atom = 78.421500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.808174853633, Press = -42.2789878609347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17534.041 -17534.041 -17664.645 -17664.645 252.66261 252.66261 44110.352 44110.352 -1397.0551 -1397.0551 7000 -17538.784 -17538.784 -17668.817 -17668.817 251.55639 251.55639 44033.259 44033.259 1429.1702 1429.1702 Loop time of 89.2413 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.789 hours/ns, 11.206 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.976 | 88.976 | 88.976 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058771 | 0.058771 | 0.058771 | 0.0 | 0.07 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.1873 | 0.1873 | 0.1873 | 0.0 | 0.21 Other | | 0.01896 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313710.0 ave 313710 max 313710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313710 Ave neighs/atom = 78.427500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.028788331905, Press = -5.41001548807477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17538.784 -17538.784 -17668.817 -17668.817 251.55639 251.55639 44033.259 44033.259 1429.1702 1429.1702 8000 -17536.264 -17536.264 -17670.456 -17670.456 259.60338 259.60338 44076.851 44076.851 -566.33437 -566.33437 Loop time of 88.546 on 1 procs for 1000 steps with 4000 atoms Performance: 0.976 ns/day, 24.596 hours/ns, 11.294 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.273 | 88.273 | 88.273 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060871 | 0.060871 | 0.060871 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.19335 | 0.19335 | 0.19335 | 0.0 | 0.22 Other | | 0.01905 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313740.0 ave 313740 max 313740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313740 Ave neighs/atom = 78.435000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.007077234612, Press = -29.3109451909694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17536.264 -17536.264 -17670.456 -17670.456 259.60338 259.60338 44076.851 44076.851 -566.33437 -566.33437 9000 -17537.79 -17537.79 -17668.187 -17668.187 252.26116 252.26116 44093.367 44093.367 -1040.9336 -1040.9336 Loop time of 89.287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.802 hours/ns, 11.200 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.991 | 88.991 | 88.991 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038955 | 0.038955 | 0.038955 | 0.0 | 0.04 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.2376 | 0.2376 | 0.2376 | 0.0 | 0.27 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313558.0 ave 313558 max 313558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313558 Ave neighs/atom = 78.389500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.578876712704, Press = -2.44064323490311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17537.79 -17537.79 -17668.187 -17668.187 252.26116 252.26116 44093.367 44093.367 -1040.9336 -1040.9336 10000 -17536.061 -17536.061 -17667.104 -17667.104 253.51186 253.51186 44030.478 44030.478 1715.3664 1715.3664 Loop time of 85.3659 on 1 procs for 1000 steps with 4000 atoms Performance: 1.012 ns/day, 23.713 hours/ns, 11.714 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.074 | 85.074 | 85.074 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059049 | 0.059049 | 0.059049 | 0.0 | 0.07 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.21435 | 0.21435 | 0.21435 | 0.0 | 0.25 Other | | 0.01893 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313562.0 ave 313562 max 313562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313562 Ave neighs/atom = 78.390500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.499438652985, Press = -9.90854891531451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17536.061 -17536.061 -17667.104 -17667.104 253.51186 253.51186 44030.478 44030.478 1715.3664 1715.3664 11000 -17536.5 -17536.5 -17665.642 -17665.642 249.83388 249.83388 44110.878 44110.878 -1599.8424 -1599.8424 Loop time of 88.2788 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.522 hours/ns, 11.328 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.039 | 88.039 | 88.039 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03895 | 0.03895 | 0.03895 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16879 | 0.16879 | 0.16879 | 0.0 | 0.19 Other | | 0.03182 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313754.0 ave 313754 max 313754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313754 Ave neighs/atom = 78.438500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.498975841421, Press = -9.4413520005156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17536.5 -17536.5 -17665.642 -17665.642 249.83388 249.83388 44110.878 44110.878 -1599.8424 -1599.8424 12000 -17542.273 -17542.273 -17669.749 -17669.749 246.61161 246.61161 44038.668 44038.668 1017.8745 1017.8745 Loop time of 86.4812 on 1 procs for 1000 steps with 4000 atoms Performance: 0.999 ns/day, 24.023 hours/ns, 11.563 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.194 | 86.194 | 86.194 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058471 | 0.058471 | 0.058471 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20963 | 0.20963 | 0.20963 | 0.0 | 0.24 Other | | 0.01892 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313640.0 ave 313640 max 313640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313640 Ave neighs/atom = 78.410000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.509910976497, Press = -1.18156455913366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17542.273 -17542.273 -17669.749 -17669.749 246.61161 246.61161 44038.668 44038.668 1017.8745 1017.8745 13000 -17535.201 -17535.201 -17668.989 -17668.989 258.82316 258.82316 44075.229 44075.229 -283.76793 -283.76793 Loop time of 87.6928 on 1 procs for 1000 steps with 4000 atoms Performance: 0.985 ns/day, 24.359 hours/ns, 11.403 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.424 | 87.424 | 87.424 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040146 | 0.040146 | 0.040146 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18703 | 0.18703 | 0.18703 | 0.0 | 0.21 Other | | 0.04165 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313660.0 ave 313660 max 313660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313660 Ave neighs/atom = 78.415000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.470514298354, Press = -8.51150470466488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17535.201 -17535.201 -17668.989 -17668.989 258.82316 258.82316 44075.229 44075.229 -283.76793 -283.76793 14000 -17538.316 -17538.316 -17670.221 -17670.221 255.17892 255.17892 44077.552 44077.552 -569.33017 -569.33017 Loop time of 91.7808 on 1 procs for 1000 steps with 4000 atoms Performance: 0.941 ns/day, 25.495 hours/ns, 10.896 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.479 | 91.479 | 91.479 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059037 | 0.059037 | 0.059037 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.22431 | 0.22431 | 0.22431 | 0.0 | 0.24 Other | | 0.01875 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313670.0 ave 313670 max 313670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313670 Ave neighs/atom = 78.417500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.424624979011, Press = -2.98649073348822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17538.316 -17538.316 -17670.221 -17670.221 255.17892 255.17892 44077.552 44077.552 -569.33017 -569.33017 15000 -17536.265 -17536.265 -17667.153 -17667.153 253.21189 253.21189 44044.544 44044.544 1117.603 1117.603 Loop time of 89.2275 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.785 hours/ns, 11.207 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.977 | 88.977 | 88.977 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058704 | 0.058704 | 0.058704 | 0.0 | 0.07 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.17323 | 0.17323 | 0.17323 | 0.0 | 0.19 Other | | 0.01887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313604.0 ave 313604 max 313604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313604 Ave neighs/atom = 78.401000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.350956902001, Press = -4.91508207052277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17536.265 -17536.265 -17667.153 -17667.153 253.21189 253.21189 44044.544 44044.544 1117.603 1117.603 16000 -17539.633 -17539.633 -17670.707 -17670.707 253.57113 253.57113 44129.338 44129.338 -2828.9148 -2828.9148 Loop time of 85.92 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.867 hours/ns, 11.639 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.645 | 85.645 | 85.645 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039222 | 0.039222 | 0.039222 | 0.0 | 0.05 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.21678 | 0.21678 | 0.21678 | 0.0 | 0.25 Other | | 0.01905 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313702.0 ave 313702 max 313702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313702 Ave neighs/atom = 78.425500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.424787550453, Press = -5.39455974572363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17539.633 -17539.633 -17670.707 -17670.707 253.57113 253.57113 44129.338 44129.338 -2828.9148 -2828.9148 17000 -17535.405 -17535.405 -17668.396 -17668.396 257.28021 257.28021 44019.909 44019.909 2016.1853 2016.1853 Loop time of 87.0568 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.182 hours/ns, 11.487 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.756 | 86.756 | 86.756 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039103 | 0.039103 | 0.039103 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.24227 | 0.24227 | 0.24227 | 0.0 | 0.28 Other | | 0.01962 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313414.0 ave 313414 max 313414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313414 Ave neighs/atom = 78.353500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.574548322291, Press = -0.707674210714231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17535.405 -17535.405 -17668.396 -17668.396 257.28021 257.28021 44019.909 44019.909 2016.1853 2016.1853 18000 -17534.362 -17534.362 -17664.087 -17664.087 250.96316 250.96316 44084.452 44084.452 -354.91067 -354.91067 Loop time of 87.2524 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.237 hours/ns, 11.461 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.915 | 86.915 | 86.915 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039508 | 0.039508 | 0.039508 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.25913 | 0.25913 | 0.25913 | 0.0 | 0.30 Other | | 0.03907 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313828.0 ave 313828 max 313828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313828 Ave neighs/atom = 78.457000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.664727409689, Press = -5.25856790227365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17534.362 -17534.362 -17664.087 -17664.087 250.96316 250.96316 44084.452 44084.452 -354.91067 -354.91067 19000 -17539.174 -17539.174 -17669.828 -17669.828 252.7604 252.7604 44064.355 44064.355 -57.484897 -57.484897 Loop time of 84.3483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.430 hours/ns, 11.856 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.085 | 84.085 | 84.085 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038877 | 0.038877 | 0.038877 | 0.0 | 0.05 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.20581 | 0.20581 | 0.20581 | 0.0 | 0.24 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313708.0 ave 313708 max 313708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313708 Ave neighs/atom = 78.427000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.786831660808, Press = -1.82195046735811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17539.174 -17539.174 -17669.828 -17669.828 252.7604 252.7604 44064.355 44064.355 -57.484897 -57.484897 20000 -17540.34 -17540.34 -17668.497 -17668.497 247.92924 247.92924 44061.455 44061.455 174.37075 174.37075 Loop time of 84.0685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.352 hours/ns, 11.895 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.803 | 83.803 | 83.803 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059067 | 0.059067 | 0.059067 | 0.0 | 0.07 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.18721 | 0.18721 | 0.18721 | 0.0 | 0.22 Other | | 0.01883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313652.0 ave 313652 max 313652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313652 Ave neighs/atom = 78.413000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.814777552824, Press = -2.72909861239865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17540.34 -17540.34 -17668.497 -17668.497 247.92924 247.92924 44061.455 44061.455 174.37075 174.37075 21000 -17536.775 -17536.775 -17667.062 -17667.062 252.04863 252.04863 44082.983 44082.983 -503.24675 -503.24675 Loop time of 82.4552 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.904 hours/ns, 12.128 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.226 | 82.226 | 82.226 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040916 | 0.040916 | 0.040916 | 0.0 | 0.05 Output | 7.42e-05 | 7.42e-05 | 7.42e-05 | 0.0 | 0.00 Modify | 0.16706 | 0.16706 | 0.16706 | 0.0 | 0.20 Other | | 0.02151 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313640.0 ave 313640 max 313640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313640 Ave neighs/atom = 78.410000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.839947815428, Press = -2.97660910877708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17536.775 -17536.775 -17667.062 -17667.062 252.04863 252.04863 44082.983 44082.983 -503.24675 -503.24675 22000 -17533.638 -17533.638 -17667.514 -17667.514 258.99193 258.99193 44067.039 44067.039 155.19167 155.19167 Loop time of 79.3203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.033 hours/ns, 12.607 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.095 | 79.095 | 79.095 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038415 | 0.038415 | 0.038415 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16755 | 0.16755 | 0.16755 | 0.0 | 0.21 Other | | 0.01891 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313624.0 ave 313624 max 313624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313624 Ave neighs/atom = 78.406000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.840451323842, Press = -2.48528339666834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17533.638 -17533.638 -17667.514 -17667.514 258.99193 258.99193 44067.039 44067.039 155.19167 155.19167 23000 -17537.189 -17537.189 -17665.812 -17665.812 248.83112 248.83112 44098.955 44098.955 -1124.2096 -1124.2096 Loop time of 79.9587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.211 hours/ns, 12.506 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.711 | 79.711 | 79.711 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058879 | 0.058879 | 0.058879 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.17034 | 0.17034 | 0.17034 | 0.0 | 0.21 Other | | 0.01887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313694.0 ave 313694 max 313694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313694 Ave neighs/atom = 78.423500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.965860294356, Press = -2.7531392214315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17537.189 -17537.189 -17665.812 -17665.812 248.83112 248.83112 44098.955 44098.955 -1124.2096 -1124.2096 24000 -17532.402 -17532.402 -17665.224 -17665.224 256.95449 256.95449 44039.658 44039.658 1508.3498 1508.3498 Loop time of 78.4617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.795 hours/ns, 12.745 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.176 | 78.176 | 78.176 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058556 | 0.058556 | 0.058556 | 0.0 | 0.07 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.20795 | 0.20795 | 0.20795 | 0.0 | 0.27 Other | | 0.01896 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313626.0 ave 313626 max 313626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313626 Ave neighs/atom = 78.406500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.012075915812, Press = -0.501917875926706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17532.402 -17532.402 -17665.224 -17665.224 256.95449 256.95449 44039.658 44039.658 1508.3498 1508.3498 25000 -17538.436 -17538.436 -17667.906 -17667.906 250.46982 250.46982 44082.943 44082.943 -603.3876 -603.3876 Loop time of 79.4348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.065 hours/ns, 12.589 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.16 | 79.16 | 79.16 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038492 | 0.038492 | 0.038492 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.21699 | 0.21699 | 0.21699 | 0.0 | 0.27 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313828.0 ave 313828 max 313828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313828 Ave neighs/atom = 78.457000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.081194284589, Press = -4.83955986741085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17538.436 -17538.436 -17667.906 -17667.906 250.46982 250.46982 44082.943 44082.943 -603.3876 -603.3876 26000 -17535.687 -17535.687 -17667.867 -17667.867 255.71117 255.71117 44083.971 44083.971 -638.95948 -638.95948 Loop time of 80.362 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.323 hours/ns, 12.444 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.077 | 80.077 | 80.077 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038966 | 0.038966 | 0.038966 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.22723 | 0.22723 | 0.22723 | 0.0 | 0.28 Other | | 0.01889 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313598.0 ave 313598 max 313598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313598 Ave neighs/atom = 78.399500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 44068.9873979138 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0