# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.065000019967556*${_u_distance} variable latticeconst_converted equal 4.065000019967556*1 lattice fcc ${latticeconst_converted} lattice fcc 4.06500001996756 Lattice spacing in x,y,z = 4.065 4.065 4.065 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.65 40.65 40.65) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000352144 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_Zhakhovsky_2009_Au__MO_173248269481_000 pair_coeff * * Au mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67170.9756148454 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67170.9756148454/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67170.9756148454/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67170.9756148454/(1*1*${_u_distance}) variable V0_metal equal 67170.9756148454/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67170.9756148454*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67170.9756148454 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15078.129 -15078.129 -15240 -15240 313.15 313.15 67170.976 67170.976 2573.9579 2573.9579 1000 -14896.677 -14896.677 -15067.033 -15067.033 329.56497 329.56497 68268.314 68268.314 -229.60826 -229.60826 Loop time of 31.9444 on 1 procs for 1000 steps with 4000 atoms Performance: 2.705 ns/day, 8.873 hours/ns, 31.304 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.412 | 31.412 | 31.412 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14473 | 0.14473 | 0.14473 | 0.0 | 0.45 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30602 | 0.30602 | 0.30602 | 0.0 | 0.96 Other | | 0.08176 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14896.677 -14896.677 -15067.033 -15067.033 329.56497 329.56497 68268.314 68268.314 -229.60826 -229.60826 2000 -14917.958 -14917.958 -15079.814 -15079.814 313.12061 313.12061 68165.416 68165.416 494.8638 494.8638 Loop time of 31.6634 on 1 procs for 1000 steps with 4000 atoms Performance: 2.729 ns/day, 8.795 hours/ns, 31.582 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.206 | 31.206 | 31.206 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073705 | 0.073705 | 0.073705 | 0.0 | 0.23 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.36189 | 0.36189 | 0.36189 | 0.0 | 1.14 Other | | 0.02199 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698244 ave 698244 max 698244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698244 Ave neighs/atom = 174.561 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14917.958 -14917.958 -15079.814 -15079.814 313.12061 313.12061 68165.416 68165.416 494.8638 494.8638 3000 -14909.666 -14909.666 -15070.87 -15070.87 311.86001 311.86001 68230.228 68230.228 149.43559 149.43559 Loop time of 31.0403 on 1 procs for 1000 steps with 4000 atoms Performance: 2.783 ns/day, 8.622 hours/ns, 32.216 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.548 | 30.548 | 30.548 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15308 | 0.15308 | 0.15308 | 0.0 | 0.49 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29809 | 0.29809 | 0.29809 | 0.0 | 0.96 Other | | 0.04145 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700098 ave 700098 max 700098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700098 Ave neighs/atom = 175.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14909.666 -14909.666 -15070.87 -15070.87 311.86001 311.86001 68230.228 68230.228 149.43559 149.43559 4000 -14908.494 -14908.494 -15071.16 -15071.16 314.68907 314.68907 68261.035 68261.035 -653.52071 -653.52071 Loop time of 31.2836 on 1 procs for 1000 steps with 4000 atoms Performance: 2.762 ns/day, 8.690 hours/ns, 31.966 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.848 | 30.848 | 30.848 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11385 | 0.11385 | 0.11385 | 0.0 | 0.36 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.30021 | 0.30021 | 0.30021 | 0.0 | 0.96 Other | | 0.02144 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699132 ave 699132 max 699132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699132 Ave neighs/atom = 174.783 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14908.494 -14908.494 -15071.16 -15071.16 314.68907 314.68907 68261.035 68261.035 -653.52071 -653.52071 5000 -14915.19 -14915.19 -15075.248 -15075.248 309.6424 309.6424 68229.25 68229.25 -521.39092 -521.39092 Loop time of 31.0362 on 1 procs for 1000 steps with 4000 atoms Performance: 2.784 ns/day, 8.621 hours/ns, 32.220 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.622 | 30.622 | 30.622 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13341 | 0.13341 | 0.13341 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25966 | 0.25966 | 0.25966 | 0.0 | 0.84 Other | | 0.02142 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699022 ave 699022 max 699022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699022 Ave neighs/atom = 174.756 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 308.44827843375, Press = 233.999364694835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14915.19 -14915.19 -15075.248 -15075.248 309.6424 309.6424 68229.25 68229.25 -521.39092 -521.39092 6000 -14908.699 -14908.699 -15071.524 -15071.524 314.9957 314.9957 68207.892 68207.892 594.84338 594.84338 Loop time of 30.9966 on 1 procs for 1000 steps with 4000 atoms Performance: 2.787 ns/day, 8.610 hours/ns, 32.262 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.478 | 30.478 | 30.478 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15329 | 0.15329 | 0.15329 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34367 | 0.34367 | 0.34367 | 0.0 | 1.11 Other | | 0.0215 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699600 ave 699600 max 699600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699600 Ave neighs/atom = 174.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.017204353576, Press = 1.40461408114643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14908.699 -14908.699 -15071.524 -15071.524 314.9957 314.9957 68207.892 68207.892 594.84338 594.84338 7000 -14911.942 -14911.942 -15075.033 -15075.033 315.51115 315.51115 68232.632 68232.632 -461.45532 -461.45532 Loop time of 30.9894 on 1 procs for 1000 steps with 4000 atoms Performance: 2.788 ns/day, 8.608 hours/ns, 32.269 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.551 | 30.551 | 30.551 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11311 | 0.11311 | 0.11311 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3034 | 0.3034 | 0.3034 | 0.0 | 0.98 Other | | 0.02142 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699466 ave 699466 max 699466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699466 Ave neighs/atom = 174.867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.108101176622, Press = -6.27037611687551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14911.942 -14911.942 -15075.033 -15075.033 315.51115 315.51115 68232.632 68232.632 -461.45532 -461.45532 8000 -14913.908 -14913.908 -15076.48 -15076.48 314.5063 314.5063 68149.925 68149.925 1433.8642 1433.8642 Loop time of 31.7878 on 1 procs for 1000 steps with 4000 atoms Performance: 2.718 ns/day, 8.830 hours/ns, 31.459 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.335 | 31.335 | 31.335 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13321 | 0.13321 | 0.13321 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27764 | 0.27764 | 0.27764 | 0.0 | 0.87 Other | | 0.04144 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699446 ave 699446 max 699446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699446 Ave neighs/atom = 174.862 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.077924085016, Press = 1.78423569095027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14913.908 -14913.908 -15076.48 -15076.48 314.5063 314.5063 68149.925 68149.925 1433.8642 1433.8642 9000 -14908.226 -14908.226 -15071.509 -15071.509 315.88344 315.88344 68214.624 68214.624 409.78168 409.78168 Loop time of 37.2859 on 1 procs for 1000 steps with 4000 atoms Performance: 2.317 ns/day, 10.357 hours/ns, 26.820 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.69 | 36.69 | 36.69 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092967 | 0.092967 | 0.092967 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48138 | 0.48138 | 0.48138 | 0.0 | 1.29 Other | | 0.02145 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699956 ave 699956 max 699956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699956 Ave neighs/atom = 174.989 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.683468507229, Press = -0.940524636274061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14908.226 -14908.226 -15071.509 -15071.509 315.88344 315.88344 68214.624 68214.624 409.78168 409.78168 10000 -14913.912 -14913.912 -15075.469 -15075.469 312.54332 312.54332 68175.076 68175.076 930.75799 930.75799 Loop time of 37.793 on 1 procs for 1000 steps with 4000 atoms Performance: 2.286 ns/day, 10.498 hours/ns, 26.460 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.129 | 37.129 | 37.129 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1337 | 0.1337 | 0.1337 | 0.0 | 0.35 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.41853 | 0.41853 | 0.41853 | 0.0 | 1.11 Other | | 0.1115 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699466 ave 699466 max 699466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699466 Ave neighs/atom = 174.867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.360839770205, Press = 5.54679173350261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14913.912 -14913.912 -15075.469 -15075.469 312.54332 312.54332 68175.076 68175.076 930.75799 930.75799 11000 -14910.636 -14910.636 -15073.369 -15073.369 314.81776 314.81776 68269.172 68269.172 -1172.1761 -1172.1761 Loop time of 36.3815 on 1 procs for 1000 steps with 4000 atoms Performance: 2.375 ns/day, 10.106 hours/ns, 27.487 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.918 | 35.918 | 35.918 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1137 | 0.1137 | 0.1137 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32827 | 0.32827 | 0.32827 | 0.0 | 0.90 Other | | 0.02176 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699800 ave 699800 max 699800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699800 Ave neighs/atom = 174.95 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.371116024631, Press = 1.55173629786401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14910.636 -14910.636 -15073.369 -15073.369 314.81776 314.81776 68269.172 68269.172 -1172.1761 -1172.1761 12000 -14912.248 -14912.248 -15072.313 -15072.313 309.65571 309.65571 68199.003 68199.003 771.04518 771.04518 Loop time of 36.8231 on 1 procs for 1000 steps with 4000 atoms Performance: 2.346 ns/day, 10.229 hours/ns, 27.157 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.04 | 36.04 | 36.04 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21311 | 0.21311 | 0.21311 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50845 | 0.50845 | 0.50845 | 0.0 | 1.38 Other | | 0.06143 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699106 ave 699106 max 699106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699106 Ave neighs/atom = 174.776 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.40948571754, Press = 7.68868989602793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14912.248 -14912.248 -15072.313 -15072.313 309.65571 309.65571 68199.003 68199.003 771.04518 771.04518 13000 -14907.166 -14907.166 -15072.578 -15072.578 320.00238 320.00238 68181.74 68181.74 1251.9436 1251.9436 Loop time of 36.7897 on 1 procs for 1000 steps with 4000 atoms Performance: 2.348 ns/day, 10.219 hours/ns, 27.182 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.136 | 36.136 | 36.136 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17478 | 0.17478 | 0.17478 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45699 | 0.45699 | 0.45699 | 0.0 | 1.24 Other | | 0.02171 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699790 ave 699790 max 699790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699790 Ave neighs/atom = 174.947 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.400755640958, Press = 4.85407256378859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14907.166 -14907.166 -15072.578 -15072.578 320.00238 320.00238 68181.74 68181.74 1251.9436 1251.9436 14000 -14910.661 -14910.661 -15075.26 -15075.26 318.42737 318.42737 68207.003 68207.003 154.69869 154.69869 Loop time of 35.0159 on 1 procs for 1000 steps with 4000 atoms Performance: 2.467 ns/day, 9.727 hours/ns, 28.558 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.345 | 34.345 | 34.345 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15353 | 0.15353 | 0.15353 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41541 | 0.41541 | 0.41541 | 0.0 | 1.19 Other | | 0.1017 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699654 ave 699654 max 699654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699654 Ave neighs/atom = 174.913 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.496963849152, Press = 3.95159011697618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14910.661 -14910.661 -15075.26 -15075.26 318.42737 318.42737 68207.003 68207.003 154.69869 154.69869 15000 -14908.382 -14908.382 -15071.109 -15071.109 314.80492 314.80492 68228.505 68228.505 181.31092 181.31092 Loop time of 35.6544 on 1 procs for 1000 steps with 4000 atoms Performance: 2.423 ns/day, 9.904 hours/ns, 28.047 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.162 | 35.162 | 35.162 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14374 | 0.14374 | 0.14374 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2869 | 0.2869 | 0.2869 | 0.0 | 0.80 Other | | 0.06177 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699608 ave 699608 max 699608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699608 Ave neighs/atom = 174.902 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.469682874441, Press = 5.56398093323073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14908.382 -14908.382 -15071.109 -15071.109 314.80492 314.80492 68228.505 68228.505 181.31092 181.31092 16000 -14911.781 -14911.781 -15073.706 -15073.706 313.25397 313.25397 68189.715 68189.715 760.25887 760.25887 Loop time of 34.0363 on 1 procs for 1000 steps with 4000 atoms Performance: 2.538 ns/day, 9.455 hours/ns, 29.380 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.515 | 33.515 | 33.515 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13341 | 0.13341 | 0.13341 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36604 | 0.36604 | 0.36604 | 0.0 | 1.08 Other | | 0.02155 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699300 ave 699300 max 699300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699300 Ave neighs/atom = 174.825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.514334191395, Press = 3.14294387683219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14911.781 -14911.781 -15073.706 -15073.706 313.25397 313.25397 68189.715 68189.715 760.25887 760.25887 17000 -14909.654 -14909.654 -15070.542 -15070.542 311.24922 311.24922 68283.801 68283.801 -1217.8888 -1217.8888 Loop time of 30.7392 on 1 procs for 1000 steps with 4000 atoms Performance: 2.811 ns/day, 8.539 hours/ns, 32.532 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.38 | 30.38 | 30.38 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053798 | 0.053798 | 0.053798 | 0.0 | 0.18 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.24454 | 0.24454 | 0.24454 | 0.0 | 0.80 Other | | 0.06119 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699282 ave 699282 max 699282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699282 Ave neighs/atom = 174.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.589382186959, Press = 2.26164970714905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14909.654 -14909.654 -15070.542 -15070.542 311.24922 311.24922 68283.801 68283.801 -1217.8888 -1217.8888 18000 -14911.007 -14911.007 -15071.687 -15071.687 310.84614 310.84614 68234.557 68234.557 -109.30433 -109.30433 Loop time of 30.1426 on 1 procs for 1000 steps with 4000 atoms Performance: 2.866 ns/day, 8.373 hours/ns, 33.176 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.703 | 29.703 | 29.703 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092804 | 0.092804 | 0.092804 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30525 | 0.30525 | 0.30525 | 0.0 | 1.01 Other | | 0.04136 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698736 ave 698736 max 698736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698736 Ave neighs/atom = 174.684 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.680160690969, Press = -1.98218044506274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14911.007 -14911.007 -15071.687 -15071.687 310.84614 310.84614 68234.557 68234.557 -109.30433 -109.30433 19000 -14911.96 -14911.96 -15072.419 -15072.419 310.41985 310.41985 68201.626 68201.626 612.04174 612.04174 Loop time of 30.8563 on 1 procs for 1000 steps with 4000 atoms Performance: 2.800 ns/day, 8.571 hours/ns, 32.408 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.357 | 30.357 | 30.357 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093063 | 0.093063 | 0.093063 | 0.0 | 0.30 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.36516 | 0.36516 | 0.36516 | 0.0 | 1.18 Other | | 0.04126 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699364 ave 699364 max 699364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699364 Ave neighs/atom = 174.841 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.688973492508, Press = 0.667150884888073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14911.96 -14911.96 -15072.419 -15072.419 310.41985 310.41985 68201.626 68201.626 612.04174 612.04174 20000 -14903.409 -14903.409 -15070.998 -15070.998 324.21251 324.21251 68253.667 68253.667 -347.27453 -347.27453 Loop time of 30.9148 on 1 procs for 1000 steps with 4000 atoms Performance: 2.795 ns/day, 8.587 hours/ns, 32.347 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.455 | 30.455 | 30.455 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053303 | 0.053303 | 0.053303 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36485 | 0.36485 | 0.36485 | 0.0 | 1.18 Other | | 0.0413 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699618 ave 699618 max 699618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699618 Ave neighs/atom = 174.905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.761467942848, Press = 3.13086979090068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14903.409 -14903.409 -15070.998 -15070.998 324.21251 324.21251 68253.667 68253.667 -347.27453 -347.27453 21000 -14908.893 -14908.893 -15070.488 -15070.488 312.61615 312.61615 68258.944 68258.944 -560.6488 -560.6488 Loop time of 27.7682 on 1 procs for 1000 steps with 4000 atoms Performance: 3.111 ns/day, 7.713 hours/ns, 36.012 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.346 | 27.346 | 27.346 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1139 | 0.1139 | 0.1139 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28718 | 0.28718 | 0.28718 | 0.0 | 1.03 Other | | 0.02156 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699042 ave 699042 max 699042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699042 Ave neighs/atom = 174.761 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.678769289293, Press = 1.82314550470783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14908.893 -14908.893 -15070.488 -15070.488 312.61615 312.61615 68258.944 68258.944 -560.6488 -560.6488 22000 -14911.819 -14911.819 -15074.112 -15074.112 313.96622 313.96622 68268.797 68268.797 -1340.3469 -1340.3469 Loop time of 26.9005 on 1 procs for 1000 steps with 4000 atoms Performance: 3.212 ns/day, 7.472 hours/ns, 37.174 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.48 | 26.48 | 26.48 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073641 | 0.073641 | 0.073641 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3255 | 0.3255 | 0.3255 | 0.0 | 1.21 Other | | 0.02152 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699064 ave 699064 max 699064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699064 Ave neighs/atom = 174.766 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.663670905734, Press = -0.208765468948823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14911.819 -14911.819 -15074.112 -15074.112 313.96622 313.96622 68268.797 68268.797 -1340.3469 -1340.3469 23000 -14909.041 -14909.041 -15071.05 -15071.05 313.41555 313.41555 68285.511 68285.511 -1326.3235 -1326.3235 Loop time of 24.2566 on 1 procs for 1000 steps with 4000 atoms Performance: 3.562 ns/day, 6.738 hours/ns, 41.226 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.816 | 23.816 | 23.816 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13385 | 0.13385 | 0.13385 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28519 | 0.28519 | 0.28519 | 0.0 | 1.18 Other | | 0.02149 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699310 ave 699310 max 699310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699310 Ave neighs/atom = 174.827 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.783573170756, Press = -1.35758986154692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14909.041 -14909.041 -15071.05 -15071.05 313.41555 313.41555 68285.511 68285.511 -1326.3235 -1326.3235 24000 -14914.75 -14914.75 -15077.342 -15077.342 314.54456 314.54456 68224.213 68224.213 -598.81738 -598.81738 Loop time of 25.542 on 1 procs for 1000 steps with 4000 atoms Performance: 3.383 ns/day, 7.095 hours/ns, 39.151 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.112 | 25.112 | 25.112 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093058 | 0.093058 | 0.093058 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29545 | 0.29545 | 0.29545 | 0.0 | 1.16 Other | | 0.04147 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699078 ave 699078 max 699078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699078 Ave neighs/atom = 174.769 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.752355787974, Press = -0.490164137468567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14914.75 -14914.75 -15077.342 -15077.342 314.54456 314.54456 68224.213 68224.213 -598.81738 -598.81738 25000 -14907.718 -14907.718 -15069.484 -15069.484 312.94678 312.94678 68237.89 68237.89 242.42801 242.42801 Loop time of 26.0536 on 1 procs for 1000 steps with 4000 atoms Performance: 3.316 ns/day, 7.237 hours/ns, 38.382 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.613 | 25.613 | 25.613 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11347 | 0.11347 | 0.11347 | 0.0 | 0.44 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.30542 | 0.30542 | 0.30542 | 0.0 | 1.17 Other | | 0.0215 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699726 ave 699726 max 699726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699726 Ave neighs/atom = 174.931 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.754586552266, Press = 0.773939401936039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14907.718 -14907.718 -15069.484 -15069.484 312.94678 312.94678 68237.89 68237.89 242.42801 242.42801 26000 -14912.992 -14912.992 -15073.064 -15073.064 309.67014 309.67014 68234.063 68234.063 -274.25866 -274.25866 Loop time of 23.496 on 1 procs for 1000 steps with 4000 atoms Performance: 3.677 ns/day, 6.527 hours/ns, 42.560 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.176 | 23.176 | 23.176 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073456 | 0.073456 | 0.073456 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2252 | 0.2252 | 0.2252 | 0.0 | 0.96 Other | | 0.02153 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699124 ave 699124 max 699124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699124 Ave neighs/atom = 174.781 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.741588247174, Press = 1.13330838866932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14912.992 -14912.992 -15073.064 -15073.064 309.67014 309.67014 68234.063 68234.063 -274.25866 -274.25866 27000 -14911.69 -14911.69 -15073.239 -15073.239 312.5279 312.5279 68238.941 68238.941 -367.55109 -367.55109 Loop time of 22.281 on 1 procs for 1000 steps with 4000 atoms Performance: 3.878 ns/day, 6.189 hours/ns, 44.881 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.863 | 21.863 | 21.863 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093354 | 0.093354 | 0.093354 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28356 | 0.28356 | 0.28356 | 0.0 | 1.27 Other | | 0.04122 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699514 ave 699514 max 699514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699514 Ave neighs/atom = 174.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.840340897105, Press = 0.937235082330881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14911.69 -14911.69 -15073.239 -15073.239 312.5279 312.5279 68238.941 68238.941 -367.55109 -367.55109 28000 -14910.383 -14910.383 -15074.361 -15074.361 317.22605 317.22605 68243.791 68243.791 -676.52518 -676.52518 Loop time of 21.9184 on 1 procs for 1000 steps with 4000 atoms Performance: 3.942 ns/day, 6.088 hours/ns, 45.624 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.519 | 21.519 | 21.519 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11372 | 0.11372 | 0.11372 | 0.0 | 0.52 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22468 | 0.22468 | 0.22468 | 0.0 | 1.03 Other | | 0.06139 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699684 ave 699684 max 699684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699684 Ave neighs/atom = 174.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.891866521891, Press = -0.185645274186585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14910.383 -14910.383 -15074.361 -15074.361 317.22605 317.22605 68243.791 68243.791 -676.52518 -676.52518 29000 -14907.649 -14907.649 -15070.959 -15070.959 315.93499 315.93499 68300.743 68300.743 -1666.9592 -1666.9592 Loop time of 26.5449 on 1 procs for 1000 steps with 4000 atoms Performance: 3.255 ns/day, 7.374 hours/ns, 37.672 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.145 | 26.145 | 26.145 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093154 | 0.093154 | 0.093154 | 0.0 | 0.35 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.2856 | 0.2856 | 0.2856 | 0.0 | 1.08 Other | | 0.02155 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699524 ave 699524 max 699524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699524 Ave neighs/atom = 174.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.905732859444, Press = 0.150045343226868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14907.649 -14907.649 -15070.959 -15070.959 315.93499 315.93499 68300.743 68300.743 -1666.9592 -1666.9592 30000 -14903.923 -14903.923 -15069.716 -15069.716 320.73798 320.73798 68229.062 68229.062 371.49949 371.49949 Loop time of 30.1936 on 1 procs for 1000 steps with 4000 atoms Performance: 2.862 ns/day, 8.387 hours/ns, 33.120 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.643 | 29.643 | 29.643 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1529 | 0.1529 | 0.1529 | 0.0 | 0.51 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31598 | 0.31598 | 0.31598 | 0.0 | 1.05 Other | | 0.08153 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698662 ave 698662 max 698662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698662 Ave neighs/atom = 174.666 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.938074741378, Press = 1.01118829419756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14903.923 -14903.923 -15069.716 -15069.716 320.73798 320.73798 68229.062 68229.062 371.49949 371.49949 31000 -14911.741 -14911.741 -15075.028 -15075.028 315.89014 315.89014 68165.871 68165.871 1182.7389 1182.7389 Loop time of 30.8782 on 1 procs for 1000 steps with 4000 atoms Performance: 2.798 ns/day, 8.577 hours/ns, 32.385 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.38 | 30.38 | 30.38 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072647 | 0.072647 | 0.072647 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34441 | 0.34441 | 0.34441 | 0.0 | 1.12 Other | | 0.08139 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699224 ave 699224 max 699224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699224 Ave neighs/atom = 174.806 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.952927226028, Press = 0.954293742713193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14911.741 -14911.741 -15075.028 -15075.028 315.89014 315.89014 68165.871 68165.871 1182.7389 1182.7389 32000 -14914.587 -14914.587 -15077.099 -15077.099 314.3907 314.3907 68206.403 68206.403 -89.993391 -89.993391 Loop time of 26.2283 on 1 procs for 1000 steps with 4000 atoms Performance: 3.294 ns/day, 7.286 hours/ns, 38.127 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.781 | 25.781 | 25.781 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077979 | 0.077979 | 0.077979 | 0.0 | 0.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31749 | 0.31749 | 0.31749 | 0.0 | 1.21 Other | | 0.0521 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699764 ave 699764 max 699764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699764 Ave neighs/atom = 174.941 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.857111312719, Press = 1.23245163238544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14914.587 -14914.587 -15077.099 -15077.099 314.3907 314.3907 68206.403 68206.403 -89.993391 -89.993391 33000 -14914.363 -14914.363 -15076.223 -15076.223 313.12912 313.12912 68188.348 68188.348 332.7439 332.7439 Loop time of 28.2545 on 1 procs for 1000 steps with 4000 atoms Performance: 3.058 ns/day, 7.848 hours/ns, 35.393 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.796 | 27.796 | 27.796 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32492 | 0.32492 | 0.32492 | 0.0 | 1.15 Other | | 0.02133 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700072 ave 700072 max 700072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700072 Ave neighs/atom = 175.018 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.8787777352, Press = -0.816935033098416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14914.363 -14914.363 -15076.223 -15076.223 313.12912 313.12912 68188.348 68188.348 332.7439 332.7439 34000 -14908.16 -14908.16 -15072.388 -15072.388 317.71073 317.71073 68192.628 68192.628 910.8134 910.8134 Loop time of 27.0528 on 1 procs for 1000 steps with 4000 atoms Performance: 3.194 ns/day, 7.515 hours/ns, 36.965 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.702 | 26.702 | 26.702 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072841 | 0.072841 | 0.072841 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25605 | 0.25605 | 0.25605 | 0.0 | 0.95 Other | | 0.02151 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699596 ave 699596 max 699596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699596 Ave neighs/atom = 174.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.870061954559, Press = -0.795699929970494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14908.16 -14908.16 -15072.388 -15072.388 317.71073 317.71073 68192.628 68192.628 910.8134 910.8134 35000 -14914.154 -14914.154 -15074.704 -15074.704 310.59542 310.59542 68176.711 68176.711 969.60615 969.60615 Loop time of 25.335 on 1 procs for 1000 steps with 4000 atoms Performance: 3.410 ns/day, 7.037 hours/ns, 39.471 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.037 | 25.037 | 25.037 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092451 | 0.092451 | 0.092451 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18414 | 0.18414 | 0.18414 | 0.0 | 0.73 Other | | 0.02141 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699628 ave 699628 max 699628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699628 Ave neighs/atom = 174.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.848692860881, Press = 0.294707691512609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14914.154 -14914.154 -15074.704 -15074.704 310.59542 310.59542 68176.711 68176.711 969.60615 969.60615 36000 -14906.975 -14906.975 -15069.627 -15069.627 314.66049 314.66049 68317.32 68317.32 -1903.5775 -1903.5775 Loop time of 23.6606 on 1 procs for 1000 steps with 4000 atoms Performance: 3.652 ns/day, 6.572 hours/ns, 42.264 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.294 | 23.294 | 23.294 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06257 | 0.06257 | 0.06257 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28304 | 0.28304 | 0.28304 | 0.0 | 1.20 Other | | 0.02128 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699874 ave 699874 max 699874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699874 Ave neighs/atom = 174.969 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.875428400331, Press = 0.13802396979817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14906.975 -14906.975 -15069.627 -15069.627 314.66049 314.66049 68317.32 68317.32 -1903.5775 -1903.5775 37000 -14915.355 -14915.355 -15074.029 -15074.029 306.96539 306.96539 68169.283 68169.283 1197.4881 1197.4881 Loop time of 24.5991 on 1 procs for 1000 steps with 4000 atoms Performance: 3.512 ns/day, 6.833 hours/ns, 40.652 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.14 | 24.14 | 24.14 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11313 | 0.11313 | 0.11313 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30427 | 0.30427 | 0.30427 | 0.0 | 1.24 Other | | 0.04164 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698902 ave 698902 max 698902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698902 Ave neighs/atom = 174.726 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.917251000333, Press = -0.151885093535352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -14915.355 -14915.355 -15074.029 -15074.029 306.96539 306.96539 68169.283 68169.283 1197.4881 1197.4881 38000 -14906.548 -14906.548 -15068.436 -15068.436 313.18233 313.18233 68252.154 68252.154 -9.902202 -9.902202 Loop time of 33.3588 on 1 procs for 1000 steps with 4000 atoms Performance: 2.590 ns/day, 9.266 hours/ns, 29.977 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.805 | 32.805 | 32.805 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11192 | 0.11192 | 0.11192 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37987 | 0.37987 | 0.37987 | 0.0 | 1.14 Other | | 0.06146 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699692 ave 699692 max 699692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699692 Ave neighs/atom = 174.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.919969248037, Press = -0.115934934811229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -14906.548 -14906.548 -15068.436 -15068.436 313.18233 313.18233 68252.154 68252.154 -9.902202 -9.902202 39000 -14912.053 -14912.053 -15073.542 -15073.542 312.41207 312.41207 68287.989 68287.989 -1666.2095 -1666.2095 Loop time of 33.7014 on 1 procs for 1000 steps with 4000 atoms Performance: 2.564 ns/day, 9.361 hours/ns, 29.672 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.305 | 33.305 | 33.305 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09246 | 0.09246 | 0.09246 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24221 | 0.24221 | 0.24221 | 0.0 | 0.72 Other | | 0.06126 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699090 ave 699090 max 699090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699090 Ave neighs/atom = 174.773 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.924640115366, Press = -0.668545775483541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -14912.053 -14912.053 -15073.542 -15073.542 312.41207 312.41207 68287.989 68287.989 -1666.2095 -1666.2095 40000 -14912.974 -14912.974 -15072.15 -15072.15 307.93722 307.93722 68221.978 68221.978 49.138544 49.138544 Loop time of 32.5687 on 1 procs for 1000 steps with 4000 atoms Performance: 2.653 ns/day, 9.047 hours/ns, 30.704 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.041 | 32.041 | 32.041 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091699 | 0.091699 | 0.091699 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39449 | 0.39449 | 0.39449 | 0.0 | 1.21 Other | | 0.04113 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699192 ave 699192 max 699192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699192 Ave neighs/atom = 174.798 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.91488926602, Press = -0.204270756143201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -14912.974 -14912.974 -15072.15 -15072.15 307.93722 307.93722 68221.978 68221.978 49.138544 49.138544 41000 -14907.507 -14907.507 -15071.102 -15071.102 316.48432 316.48432 68224.009 68224.009 370.0496 370.0496 Loop time of 31.4514 on 1 procs for 1000 steps with 4000 atoms Performance: 2.747 ns/day, 8.736 hours/ns, 31.795 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.876 | 30.876 | 30.876 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13238 | 0.13238 | 0.13238 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39104 | 0.39104 | 0.39104 | 0.0 | 1.24 Other | | 0.05187 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699652 ave 699652 max 699652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699652 Ave neighs/atom = 174.913 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.956869949153, Press = -0.470573623588609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -14907.507 -14907.507 -15071.102 -15071.102 316.48432 316.48432 68224.009 68224.009 370.0496 370.0496 42000 -14904.512 -14904.512 -15067.418 -15067.418 315.1528 315.1528 68250.974 68250.974 190.7208 190.7208 Loop time of 31.0976 on 1 procs for 1000 steps with 4000 atoms Performance: 2.778 ns/day, 8.638 hours/ns, 32.157 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.766 | 30.766 | 30.766 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078914 | 0.078914 | 0.078914 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20135 | 0.20135 | 0.20135 | 0.0 | 0.65 Other | | 0.05108 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699426 ave 699426 max 699426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699426 Ave neighs/atom = 174.857 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.99727926106, Press = -0.615522994322571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -14904.512 -14904.512 -15067.418 -15067.418 315.1528 315.1528 68250.974 68250.974 190.7208 190.7208 43000 -14914.28 -14914.28 -15075.176 -15075.176 311.26501 311.26501 68104.996 68104.996 2698.891 2698.891 Loop time of 30.3392 on 1 procs for 1000 steps with 4000 atoms Performance: 2.848 ns/day, 8.428 hours/ns, 32.961 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.886 | 29.886 | 29.886 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071121 | 0.071121 | 0.071121 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36095 | 0.36095 | 0.36095 | 0.0 | 1.19 Other | | 0.02083 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698930 ave 698930 max 698930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698930 Ave neighs/atom = 174.732 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.990081185944, Press = 1.34318223591289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -14914.28 -14914.28 -15075.176 -15075.176 311.26501 311.26501 68104.996 68104.996 2698.891 2698.891 44000 -14905.602 -14905.602 -15068.629 -15068.629 315.38589 315.38589 68123.225 68123.225 3291.2769 3291.2769 Loop time of 30.63 on 1 procs for 1000 steps with 4000 atoms Performance: 2.821 ns/day, 8.508 hours/ns, 32.648 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.055 | 30.055 | 30.055 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11223 | 0.11223 | 0.11223 | 0.0 | 0.37 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.38183 | 0.38183 | 0.38183 | 0.0 | 1.25 Other | | 0.08107 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700350 ave 700350 max 700350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700350 Ave neighs/atom = 175.088 Neighbor list builds = 0 Dangerous builds = 0 if "${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 68224.3324014674 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0