# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.613315641880036*${_u_distance} variable latticeconst_converted equal 3.613315641880036*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61331564188004 Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47175.6294254851 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6294254851/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6294254851/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6294254851/(1*1*${_u_distance}) variable V0_metal equal 47175.6294254851/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47175.6294254851*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47175.6294254851 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47175.629 47175.629 3664.9577 3664.9577 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1991 -1241.1991 Loop time of 93.3878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.925 ns/day, 25.941 hours/ns, 10.708 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.126 | 93.126 | 93.126 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03928 | 0.03928 | 0.03928 | 0.0 | 0.04 Output | 6.6e-05 | 6.6e-05 | 6.6e-05 | 0.0 | 0.00 Modify | 0.20277 | 0.20277 | 0.20277 | 0.0 | 0.22 Other | | 0.01955 | | | 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: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1991 -1241.1991 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66873 314.66873 47992.242 47992.242 -1071.7593 -1071.7593 Loop time of 82.348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.874 hours/ns, 12.144 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.126 | 82.126 | 82.126 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042199 | 0.042199 | 0.042199 | 0.0 | 0.05 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.16041 | 0.16041 | 0.16041 | 0.0 | 0.19 Other | | 0.01958 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438872.0 ave 438872 max 438872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438872 Ave neighs/atom = 109.71800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66873 314.66873 47992.242 47992.242 -1071.7593 -1071.7593 3000 -13835.771 -13835.771 -14001.546 -14001.546 320.70365 320.70365 47954.874 47954.874 240.8538 240.8538 Loop time of 81.2312 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.564 hours/ns, 12.311 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.997 | 80.997 | 80.997 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038534 | 0.038534 | 0.038534 | 0.0 | 0.05 Output | 5.09e-05 | 5.09e-05 | 5.09e-05 | 0.0 | 0.00 Modify | 0.17674 | 0.17674 | 0.17674 | 0.0 | 0.22 Other | | 0.01922 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439518.0 ave 439518 max 439518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439518 Ave neighs/atom = 109.87950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13835.771 -13835.771 -14001.546 -14001.546 320.70365 320.70365 47954.874 47954.874 240.8538 240.8538 4000 -13835.538 -13835.538 -13997.886 -13997.886 314.07445 314.07445 47999.191 47999.191 -776.20434 -776.20434 Loop time of 88.0725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.465 hours/ns, 11.354 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.752 | 87.752 | 87.752 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078888 | 0.078888 | 0.078888 | 0.0 | 0.09 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.20243 | 0.20243 | 0.20243 | 0.0 | 0.23 Other | | 0.03941 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441022.0 ave 441022 max 441022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441022 Ave neighs/atom = 110.25550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13835.538 -13835.538 -13997.886 -13997.886 314.07445 314.07445 47999.191 47999.191 -776.20434 -776.20434 5000 -13839.845 -13839.845 -13996.818 -13996.818 303.67417 303.67417 47969.938 47969.938 163.71638 163.71638 Loop time of 84.6584 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.516 hours/ns, 11.812 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.346 | 84.346 | 84.346 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078978 | 0.078978 | 0.078978 | 0.0 | 0.09 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.21338 | 0.21338 | 0.21338 | 0.0 | 0.25 Other | | 0.01964 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439254.0 ave 439254 max 439254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439254 Ave neighs/atom = 109.81350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.886415525256, Press = -328.473816275181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13839.845 -13839.845 -13996.818 -13996.818 303.67417 303.67417 47969.938 47969.938 163.71638 163.71638 6000 -13832.257 -13832.257 -13998.425 -13998.425 321.46281 321.46281 47949.822 47949.822 792.22316 792.22316 Loop time of 80.6587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.405 hours/ns, 12.398 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.382 | 80.382 | 80.382 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038803 | 0.038803 | 0.038803 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.21784 | 0.21784 | 0.21784 | 0.0 | 0.27 Other | | 0.01956 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440820.0 ave 440820 max 440820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440820 Ave neighs/atom = 110.20500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.488081553714, Press = -5.77662458798518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13832.257 -13832.257 -13998.425 -13998.425 321.46281 321.46281 47949.822 47949.822 792.22316 792.22316 7000 -13839.916 -13839.916 -13998.644 -13998.644 307.07113 307.07113 47990.871 47990.871 -555.10457 -555.10457 Loop time of 84.4141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.448 hours/ns, 11.846 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.115 | 84.115 | 84.115 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038827 | 0.038827 | 0.038827 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.24064 | 0.24064 | 0.24064 | 0.0 | 0.29 Other | | 0.01956 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441252.0 ave 441252 max 441252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441252 Ave neighs/atom = 110.31300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.919461787046, Press = 6.3344314287393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13839.916 -13839.916 -13998.644 -13998.644 307.07113 307.07113 47990.871 47990.871 -555.10457 -555.10457 8000 -13838.151 -13838.151 -13998.326 -13998.326 309.87025 309.87025 48025.588 48025.588 -1624.4252 -1624.4252 Loop time of 83.7759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.271 hours/ns, 11.937 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.524 | 83.524 | 83.524 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038665 | 0.038665 | 0.038665 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.1942 | 0.1942 | 0.1942 | 0.0 | 0.23 Other | | 0.01929 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439710.0 ave 439710 max 439710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439710 Ave neighs/atom = 109.92750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.081594634432, Press = -29.1114097650707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13838.151 -13838.151 -13998.326 -13998.326 309.87025 309.87025 48025.588 48025.588 -1624.4252 -1624.4252 9000 -13831.937 -13831.937 -13994.099 -13994.099 313.71151 313.71151 47901.848 47901.848 2548.8763 2548.8763 Loop time of 78.1002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.694 hours/ns, 12.804 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.876 | 77.876 | 77.876 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038746 | 0.038746 | 0.038746 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16593 | 0.16593 | 0.16593 | 0.0 | 0.21 Other | | 0.01914 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438798.0 ave 438798 max 438798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438798 Ave neighs/atom = 109.69950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.445855528386, Press = -2.21842419198745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13831.937 -13831.937 -13994.099 -13994.099 313.71151 313.71151 47901.848 47901.848 2548.8763 2548.8763 10000 -13838.576 -13838.576 -13999.095 -13999.095 310.53421 310.53421 47969.812 47969.812 -35.988186 -35.988186 Loop time of 86.964 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.157 hours/ns, 11.499 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.689 | 86.689 | 86.689 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051878 | 0.051878 | 0.051878 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.20402 | 0.20402 | 0.20402 | 0.0 | 0.23 Other | | 0.01951 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442720.0 ave 442720 max 442720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442720 Ave neighs/atom = 110.68000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.656547844449, Press = 1.43518503971338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13838.576 -13838.576 -13999.095 -13999.095 310.53421 310.53421 47969.812 47969.812 -35.988186 -35.988186 11000 -13834.685 -13834.685 -13995.175 -13995.175 310.48053 310.48053 48005.272 48005.272 -661.75464 -661.75464 Loop time of 85.2511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.681 hours/ns, 11.730 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.004 | 85.004 | 85.004 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040896 | 0.040896 | 0.040896 | 0.0 | 0.05 Output | 5.4e-05 | 5.4e-05 | 5.4e-05 | 0.0 | 0.00 Modify | 0.18674 | 0.18674 | 0.18674 | 0.0 | 0.22 Other | | 0.01921 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440382.0 ave 440382 max 440382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440382 Ave neighs/atom = 110.09550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.703433767135, Press = -4.67224659934425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13834.685 -13834.685 -13995.175 -13995.175 310.48053 310.48053 48005.272 48005.272 -661.75464 -661.75464 12000 -13835.919 -13835.919 -13997.005 -13997.005 311.63213 311.63213 47956.231 47956.231 524.93758 524.93758 Loop time of 82.6188 on 1 procs for 1000 steps with 4000 atoms Performance: 1.046 ns/day, 22.950 hours/ns, 12.104 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.326 | 82.326 | 82.326 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068377 | 0.068377 | 0.068377 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20577 | 0.20577 | 0.20577 | 0.0 | 0.25 Other | | 0.01913 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439726.0 ave 439726 max 439726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439726 Ave neighs/atom = 109.93150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.382124326176, Press = -4.99843557297811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13835.919 -13835.919 -13997.005 -13997.005 311.63213 311.63213 47956.231 47956.231 524.93758 524.93758 13000 -13837.7 -13837.7 -13999.173 -13999.173 312.3806 312.3806 47966.824 47966.824 40.010047 40.010047 Loop time of 84.853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.570 hours/ns, 11.785 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.507 | 84.507 | 84.507 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059079 | 0.059079 | 0.059079 | 0.0 | 0.07 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.22748 | 0.22748 | 0.22748 | 0.0 | 0.27 Other | | 0.05929 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441046.0 ave 441046 max 441046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441046 Ave neighs/atom = 110.26150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.374897036218, Press = 1.02737287617815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13837.7 -13837.7 -13999.173 -13999.173 312.3806 312.3806 47966.824 47966.824 40.010047 40.010047 14000 -13835.672 -13835.672 -13995.554 -13995.554 309.3022 309.3022 48020.542 48020.542 -1005.1784 -1005.1784 Loop time of 85.647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.791 hours/ns, 11.676 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.386 | 85.386 | 85.386 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038114 | 0.038114 | 0.038114 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20372 | 0.20372 | 0.20372 | 0.0 | 0.24 Other | | 0.01958 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440816.0 ave 440816 max 440816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440816 Ave neighs/atom = 110.20400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.496570928548, Press = -4.30872449537882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13835.672 -13835.672 -13995.554 -13995.554 309.3022 309.3022 48020.542 48020.542 -1005.1784 -1005.1784 15000 -13837.661 -13837.661 -13996.219 -13996.219 306.74162 306.74162 47910.896 47910.896 2039.5545 2039.5545 Loop time of 84.8501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.569 hours/ns, 11.785 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.552 | 84.552 | 84.552 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058905 | 0.058905 | 0.058905 | 0.0 | 0.07 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.21969 | 0.21969 | 0.21969 | 0.0 | 0.26 Other | | 0.01947 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439104.0 ave 439104 max 439104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439104 Ave neighs/atom = 109.77600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.574566550376, Press = -5.72340804786748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13837.661 -13837.661 -13996.219 -13996.219 306.74162 306.74162 47910.896 47910.896 2039.5545 2039.5545 16000 -13834.947 -13834.947 -13996.89 -13996.89 313.28919 313.28919 47956.478 47956.478 717.95655 717.95655 Loop time of 83.9377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.316 hours/ns, 11.914 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.672 | 83.672 | 83.672 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038888 | 0.038888 | 0.038888 | 0.0 | 0.05 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.20769 | 0.20769 | 0.20769 | 0.0 | 0.25 Other | | 0.01936 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442720.0 ave 442720 max 442720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442720 Ave neighs/atom = 110.68000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.527124568502, Press = 3.2855680294771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13834.947 -13834.947 -13996.89 -13996.89 313.28919 313.28919 47956.478 47956.478 717.95655 717.95655 17000 -13840.071 -13840.071 -13999.386 -13999.386 308.20562 308.20562 47986.132 47986.132 -563.63027 -563.63027 Loop time of 82.3994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.889 hours/ns, 12.136 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.144 | 82.144 | 82.144 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038753 | 0.038753 | 0.038753 | 0.0 | 0.05 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.19711 | 0.19711 | 0.19711 | 0.0 | 0.24 Other | | 0.01939 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441066.0 ave 441066 max 441066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441066 Ave neighs/atom = 110.26650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.645594742817, Press = -2.15310101686421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13840.071 -13840.071 -13999.386 -13999.386 308.20562 308.20562 47986.132 47986.132 -563.63027 -563.63027 18000 -13835.808 -13835.808 -14000.578 -14000.578 318.75892 318.75892 47960.302 47960.302 155.83718 155.83718 Loop time of 85.8301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.842 hours/ns, 11.651 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.546 | 85.546 | 85.546 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039082 | 0.039082 | 0.039082 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.20628 | 0.20628 | 0.20628 | 0.0 | 0.24 Other | | 0.03923 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440100.0 ave 440100 max 440100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440100 Ave neighs/atom = 110.02500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.732962515757, Press = -2.74282435726188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13835.808 -13835.808 -14000.578 -14000.578 318.75892 318.75892 47960.302 47960.302 155.83718 155.83718 19000 -13840.516 -13840.516 -14001.91 -14001.91 312.22763 312.22763 47952.826 47952.826 164.62302 164.62302 Loop time of 85.6624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.795 hours/ns, 11.674 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.412 | 85.412 | 85.412 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058526 | 0.058526 | 0.058526 | 0.0 | 0.07 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.17258 | 0.17258 | 0.17258 | 0.0 | 0.20 Other | | 0.01948 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 440574.0 ave 440574 max 440574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440574 Ave neighs/atom = 110.14350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.731870801395, Press = 0.946053452808672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13840.516 -13840.516 -14001.91 -14001.91 312.22763 312.22763 47952.826 47952.826 164.62302 164.62302 20000 -13833.482 -13833.482 -13997.281 -13997.281 316.88029 316.88029 48022.935 48022.935 -1277.305 -1277.305 Loop time of 84.517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.022 ns/day, 23.477 hours/ns, 11.832 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.273 | 84.273 | 84.273 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038376 | 0.038376 | 0.038376 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18661 | 0.18661 | 0.18661 | 0.0 | 0.22 Other | | 0.01921 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441066.0 ave 441066 max 441066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441066 Ave neighs/atom = 110.26650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.649865431616, Press = -1.80237291040563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13833.482 -13833.482 -13997.281 -13997.281 316.88029 316.88029 48022.935 48022.935 -1277.305 -1277.305 21000 -13840.257 -13840.257 -13998.457 -13998.457 306.04794 306.04794 47924.9 47924.9 1335.9005 1335.9005 Loop time of 82.1848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.829 hours/ns, 12.168 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.938 | 81.938 | 81.938 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039084 | 0.039084 | 0.039084 | 0.0 | 0.05 Output | 5.95e-05 | 5.95e-05 | 5.95e-05 | 0.0 | 0.00 Modify | 0.18823 | 0.18823 | 0.18823 | 0.0 | 0.23 Other | | 0.01936 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438866.0 ave 438866 max 438866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438866 Ave neighs/atom = 109.71650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.546011731248, Press = -3.15814590375982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13840.257 -13840.257 -13998.457 -13998.457 306.04794 306.04794 47924.9 47924.9 1335.9005 1335.9005 22000 -13833.763 -13833.763 -14001.062 -14001.062 323.65133 323.65133 47929.284 47929.284 1136.102 1136.102 Loop time of 77.459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.516 hours/ns, 12.910 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.235 | 77.235 | 77.235 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038861 | 0.038861 | 0.038861 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16571 | 0.16571 | 0.16571 | 0.0 | 0.21 Other | | 0.01927 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442062.0 ave 442062 max 442062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442062 Ave neighs/atom = 110.51550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.541068340452, Press = 4.04618127054044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13833.763 -13833.763 -14001.062 -14001.062 323.65133 323.65133 47929.284 47929.284 1136.102 1136.102 23000 -13842.965 -13842.965 -14001.649 -14001.649 306.98486 306.98486 48010.829 48010.829 -1506.6729 -1506.6729 Loop time of 78.2603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.739 hours/ns, 12.778 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.037 | 78.037 | 78.037 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038706 | 0.038706 | 0.038706 | 0.0 | 0.05 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.16572 | 0.16572 | 0.16572 | 0.0 | 0.21 Other | | 0.01926 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441758.0 ave 441758 max 441758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441758 Ave neighs/atom = 110.43950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.430636545562, Press = -0.472285313885958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13842.965 -13842.965 -14001.649 -14001.649 306.98486 306.98486 48010.829 48010.829 -1506.6729 -1506.6729 24000 -13837.863 -13837.863 -13999.387 -13999.387 312.47862 312.47862 47948.178 47948.178 581.19961 581.19961 Loop time of 76.3793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.131 ns/day, 21.216 hours/ns, 13.093 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.114 | 76.114 | 76.114 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038597 | 0.038597 | 0.038597 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.18752 | 0.18752 | 0.18752 | 0.0 | 0.25 Other | | 0.03945 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 439072.0 ave 439072 max 439072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439072 Ave neighs/atom = 109.76800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.397501500002, Press = -3.27619866139774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13837.863 -13837.863 -13999.387 -13999.387 312.47862 312.47862 47948.178 47948.178 581.19961 581.19961 25000 -13840.473 -13840.473 -13998.56 -13998.56 305.82922 305.82922 47928.227 47928.227 1006.2268 1006.2268 Loop time of 76.2127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.134 ns/day, 21.170 hours/ns, 13.121 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.949 | 75.949 | 75.949 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038793 | 0.038793 | 0.038793 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.18563 | 0.18563 | 0.18563 | 0.0 | 0.24 Other | | 0.03951 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441170.0 ave 441170 max 441170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441170 Ave neighs/atom = 110.29250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.366618312159, Press = 0.587515116774458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13840.473 -13840.473 -13998.56 -13998.56 305.82922 305.82922 47928.227 47928.227 1006.2268 1006.2268 26000 -13835.948 -13835.948 -13996.167 -13996.167 309.95476 309.95476 48016.357 48016.357 -1060.2003 -1060.2003 Loop time of 72.891 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.248 hours/ns, 13.719 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.666 | 72.666 | 72.666 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038509 | 0.038509 | 0.038509 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16661 | 0.16661 | 0.16661 | 0.0 | 0.23 Other | | 0.01941 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441896.0 ave 441896 max 441896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441896 Ave neighs/atom = 110.47400 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 47972.9253584031 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0