# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.03203821182251*${_u_distance} variable latticeconst_converted equal 4.03203821182251*1 lattice fcc ${latticeconst_converted} lattice fcc 4.03203821182251 Lattice spacing in x,y,z = 4.03204 4.03204 4.03204 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.3204 40.3204 40.3204) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0105021 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65550.1844172088 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65550.1844172088/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65550.1844172088/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65550.1844172088/(1*1*${_u_distance}) variable V0_metal equal 65550.1844172088/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65550.1844172088*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65550.1844172088 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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 -13277.993 -13277.993 -13439.864 -13439.864 313.15 313.15 65550.184 65550.184 2637.6163 2637.6163 1000 -13110.178 -13110.178 -13273.109 -13273.109 315.20276 315.20276 66534.627 66534.627 1021.3859 1021.3859 Loop time of 30.4388 on 1 procs for 1000 steps with 4000 atoms Performance: 2.838 ns/day, 8.455 hours/ns, 32.853 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.827 | 29.827 | 29.827 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13082 | 0.13082 | 0.13082 | 0.0 | 0.43 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.44019 | 0.44019 | 0.44019 | 0.0 | 1.45 Other | | 0.04106 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13110.178 -13110.178 -13273.109 -13273.109 315.20276 315.20276 66534.627 66534.627 1021.3859 1021.3859 2000 -13118.781 -13118.781 -13282.388 -13282.388 316.5101 316.5101 66593.105 66593.105 -349.89682 -349.89682 Loop time of 31.2008 on 1 procs for 1000 steps with 4000 atoms Performance: 2.769 ns/day, 8.667 hours/ns, 32.050 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.679 | 30.679 | 30.679 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091211 | 0.091211 | 0.091211 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.36915 | 0.36915 | 0.36915 | 0.0 | 1.18 Other | | 0.06089 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664914 ave 664914 max 664914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664914 Ave neighs/atom = 166.228 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13118.781 -13118.781 -13282.388 -13282.388 316.5101 316.5101 66593.105 66593.105 -349.89682 -349.89682 3000 -13118.924 -13118.924 -13279.134 -13279.134 309.93807 309.93807 66604.773 66604.773 -196.38437 -196.38437 Loop time of 31.3189 on 1 procs for 1000 steps with 4000 atoms Performance: 2.759 ns/day, 8.700 hours/ns, 31.930 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.776 | 30.776 | 30.776 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091235 | 0.091235 | 0.091235 | 0.0 | 0.29 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.3703 | 0.3703 | 0.3703 | 0.0 | 1.18 Other | | 0.08099 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664824 ave 664824 max 664824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664824 Ave neighs/atom = 166.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13118.924 -13118.924 -13279.134 -13279.134 309.93807 309.93807 66604.773 66604.773 -196.38437 -196.38437 4000 -13114.561 -13114.561 -13277.53 -13277.53 315.27387 315.27387 66607.372 66607.372 -15.221119 -15.221119 Loop time of 30.2916 on 1 procs for 1000 steps with 4000 atoms Performance: 2.852 ns/day, 8.414 hours/ns, 33.012 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.669 | 29.669 | 29.669 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18133 | 0.18133 | 0.18133 | 0.0 | 0.60 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.38002 | 0.38002 | 0.38002 | 0.0 | 1.25 Other | | 0.06085 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664374 ave 664374 max 664374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664374 Ave neighs/atom = 166.094 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13114.561 -13114.561 -13277.53 -13277.53 315.27387 315.27387 66607.372 66607.372 -15.221119 -15.221119 5000 -13121.812 -13121.812 -13282.166 -13282.166 310.2159 310.2159 66584.669 66584.669 -285.87038 -285.87038 Loop time of 26.6769 on 1 procs for 1000 steps with 4000 atoms Performance: 3.239 ns/day, 7.410 hours/ns, 37.486 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.145 | 26.145 | 26.145 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17136 | 0.17136 | 0.17136 | 0.0 | 0.64 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32034 | 0.32034 | 0.32034 | 0.0 | 1.20 Other | | 0.04069 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664500 ave 664500 max 664500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664500 Ave neighs/atom = 166.125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.570785555121, Press = -20.9530855583725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13121.812 -13121.812 -13282.166 -13282.166 310.2159 310.2159 66584.669 66584.669 -285.87038 -285.87038 6000 -13115.02 -13115.02 -13276.799 -13276.799 312.9728 312.9728 66567.617 66567.617 419.05059 419.05059 Loop time of 27.7169 on 1 procs for 1000 steps with 4000 atoms Performance: 3.117 ns/day, 7.699 hours/ns, 36.079 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.174 | 27.174 | 27.174 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11148 | 0.11148 | 0.11148 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41088 | 0.41088 | 0.41088 | 0.0 | 1.48 Other | | 0.02077 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664890 ave 664890 max 664890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664890 Ave neighs/atom = 166.222 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.835098581107, Press = -17.4912998819163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13115.02 -13115.02 -13276.799 -13276.799 312.9728 312.9728 66567.617 66567.617 419.05059 419.05059 7000 -13121.129 -13121.129 -13280.672 -13280.672 308.6462 308.6462 66443.588 66443.588 1840.8322 1840.8322 Loop time of 24.6797 on 1 procs for 1000 steps with 4000 atoms Performance: 3.501 ns/day, 6.855 hours/ns, 40.519 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.2 | 24.2 | 24.2 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13152 | 0.13152 | 0.13152 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32695 | 0.32695 | 0.32695 | 0.0 | 1.32 Other | | 0.0208 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664790 ave 664790 max 664790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664790 Ave neighs/atom = 166.197 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.903476171433, Press = 7.74803324744018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13121.129 -13121.129 -13280.672 -13280.672 308.6462 308.6462 66443.588 66443.588 1840.8322 1840.8322 8000 -13118.076 -13118.076 -13278.594 -13278.594 310.53157 310.53157 66567.516 66567.516 340.13634 340.13634 Loop time of 26.5503 on 1 procs for 1000 steps with 4000 atoms Performance: 3.254 ns/day, 7.375 hours/ns, 37.664 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.152 | 26.152 | 26.152 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11192 | 0.11192 | 0.11192 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24572 | 0.24572 | 0.24572 | 0.0 | 0.93 Other | | 0.04094 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 666802 ave 666802 max 666802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666802 Ave neighs/atom = 166.701 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.775483465984, Press = 14.5413972080545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13118.076 -13118.076 -13278.594 -13278.594 310.53157 310.53157 66567.516 66567.516 340.13634 340.13634 9000 -13121.982 -13121.982 -13277.768 -13277.768 301.37803 301.37803 66612.162 66612.162 -441.38551 -441.38551 Loop time of 26.1534 on 1 procs for 1000 steps with 4000 atoms Performance: 3.304 ns/day, 7.265 hours/ns, 38.236 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.726 | 25.726 | 25.726 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13155 | 0.13155 | 0.13155 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25453 | 0.25453 | 0.25453 | 0.0 | 0.97 Other | | 0.04085 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664354 ave 664354 max 664354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664354 Ave neighs/atom = 166.089 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.360366813608, Press = 3.69003732749925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13121.982 -13121.982 -13277.768 -13277.768 301.37803 301.37803 66612.162 66612.162 -441.38551 -441.38551 10000 -13119.088 -13119.088 -13280.606 -13280.606 312.46798 312.46798 66620.613 66620.613 -441.3673 -441.3673 Loop time of 25.5704 on 1 procs for 1000 steps with 4000 atoms Performance: 3.379 ns/day, 7.103 hours/ns, 39.108 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.143 | 25.143 | 25.143 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091339 | 0.091339 | 0.091339 | 0.0 | 0.36 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.31535 | 0.31535 | 0.31535 | 0.0 | 1.23 Other | | 0.02095 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664256 ave 664256 max 664256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664256 Ave neighs/atom = 166.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.462430138975, Press = -0.371441991385631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13119.088 -13119.088 -13280.606 -13280.606 312.46798 312.46798 66620.613 66620.613 -441.3673 -441.3673 11000 -13113.667 -13113.667 -13274.79 -13274.79 311.70401 311.70401 66589.984 66589.984 203.02156 203.02156 Loop time of 26.2365 on 1 procs for 1000 steps with 4000 atoms Performance: 3.293 ns/day, 7.288 hours/ns, 38.115 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.765 | 25.765 | 25.765 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11393 | 0.11393 | 0.11393 | 0.0 | 0.43 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.33621 | 0.33621 | 0.33621 | 0.0 | 1.28 Other | | 0.02097 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664152 ave 664152 max 664152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664152 Ave neighs/atom = 166.038 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.660685713784, Press = -0.792720224403177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13113.667 -13113.667 -13274.79 -13274.79 311.70401 311.70401 66589.984 66589.984 203.02156 203.02156 12000 -13114.743 -13114.743 -13280.636 -13280.636 320.93098 320.93098 66555.071 66555.071 515.00396 515.00396 Loop time of 39.312 on 1 procs for 1000 steps with 4000 atoms Performance: 2.198 ns/day, 10.920 hours/ns, 25.438 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.413 | 38.413 | 38.413 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23284 | 0.23284 | 0.23284 | 0.0 | 0.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.58484 | 0.58484 | 0.58484 | 0.0 | 1.49 Other | | 0.08144 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663832 ave 663832 max 663832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663832 Ave neighs/atom = 165.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.68266898221, Press = 1.56062193363056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13114.743 -13114.743 -13280.636 -13280.636 320.93098 320.93098 66555.071 66555.071 515.00396 515.00396 13000 -13120.735 -13120.735 -13283.545 -13283.545 314.96703 314.96703 66579.339 66579.339 -116.29898 -116.29898 Loop time of 40.3721 on 1 procs for 1000 steps with 4000 atoms Performance: 2.140 ns/day, 11.214 hours/ns, 24.770 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.55 | 39.55 | 39.55 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15222 | 0.15222 | 0.15222 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.6088 | 0.6088 | 0.6088 | 0.0 | 1.51 Other | | 0.06115 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665132 ave 665132 max 665132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665132 Ave neighs/atom = 166.283 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.786526684269, Press = 4.63696319460372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13120.735 -13120.735 -13283.545 -13283.545 314.96703 314.96703 66579.339 66579.339 -116.29898 -116.29898 14000 -13117.177 -13117.177 -13281.122 -13281.122 317.16365 317.16365 66682.654 66682.654 -1242.4943 -1242.4943 Loop time of 43.7161 on 1 procs for 1000 steps with 4000 atoms Performance: 1.976 ns/day, 12.143 hours/ns, 22.875 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.026 | 43.026 | 43.026 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1729 | 0.1729 | 0.1729 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47599 | 0.47599 | 0.47599 | 0.0 | 1.09 Other | | 0.04156 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665440 ave 665440 max 665440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665440 Ave neighs/atom = 166.36 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.736806496418, Press = 2.4813175294337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13117.177 -13117.177 -13281.122 -13281.122 317.16365 317.16365 66682.654 66682.654 -1242.4943 -1242.4943 15000 -13114.488 -13114.488 -13278.075 -13278.075 316.46923 316.46923 66654.679 66654.679 -571.20009 -571.20009 Loop time of 46.0841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.801 hours/ns, 21.699 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.263 | 45.263 | 45.263 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.213 | 0.213 | 0.213 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.55595 | 0.55595 | 0.55595 | 0.0 | 1.21 Other | | 0.0516 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663606 ave 663606 max 663606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663606 Ave neighs/atom = 165.901 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.938567567104, Press = -1.08624727282985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13114.488 -13114.488 -13278.075 -13278.075 316.46923 316.46923 66654.679 66654.679 -571.20009 -571.20009 16000 -13118.683 -13118.683 -13279.251 -13279.251 310.62912 310.62912 66619.813 66619.813 -291.3922 -291.3922 Loop time of 44.4254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.945 ns/day, 12.340 hours/ns, 22.510 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.619 | 43.619 | 43.619 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1565 | 0.1565 | 0.1565 | 0.0 | 0.35 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.59797 | 0.59797 | 0.59797 | 0.0 | 1.35 Other | | 0.0516 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663964 ave 663964 max 663964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663964 Ave neighs/atom = 165.991 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.042691989646, Press = -1.99315836641887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13118.683 -13118.683 -13279.251 -13279.251 310.62912 310.62912 66619.813 66619.813 -291.3922 -291.3922 17000 -13117.677 -13117.677 -13279.45 -13279.45 312.95997 312.95997 66577.967 66577.967 263.25465 263.25465 Loop time of 49.1442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.758 ns/day, 13.651 hours/ns, 20.348 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.079 | 48.079 | 48.079 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23946 | 0.23946 | 0.23946 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.70524 | 0.70524 | 0.70524 | 0.0 | 1.44 Other | | 0.1207 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664390 ave 664390 max 664390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664390 Ave neighs/atom = 166.097 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.215154666287, Press = -1.19078827061006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13117.677 -13117.677 -13279.45 -13279.45 312.95997 312.95997 66577.967 66577.967 263.25465 263.25465 18000 -13117.904 -13117.904 -13280.973 -13280.973 315.4679 315.4679 66577.302 66577.302 109.92087 109.92087 Loop time of 47.3979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.823 ns/day, 13.166 hours/ns, 21.098 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.401 | 46.401 | 46.401 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20366 | 0.20366 | 0.20366 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.71175 | 0.71175 | 0.71175 | 0.0 | 1.50 Other | | 0.08173 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664974 ave 664974 max 664974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664974 Ave neighs/atom = 166.244 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234487062122, Press = -0.250501758354885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13117.904 -13117.904 -13280.973 -13280.973 315.4679 315.4679 66577.302 66577.302 109.92087 109.92087 19000 -13119.765 -13119.765 -13279.748 -13279.748 309.49732 309.49732 66549.723 66549.723 494.06956 494.06956 Loop time of 46.2798 on 1 procs for 1000 steps with 4000 atoms Performance: 1.867 ns/day, 12.855 hours/ns, 21.608 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.446 | 45.446 | 45.446 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16345 | 0.16345 | 0.16345 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.56854 | 0.56854 | 0.56854 | 0.0 | 1.23 Other | | 0.1018 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665100 ave 665100 max 665100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665100 Ave neighs/atom = 166.275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.291568047058, Press = 1.96269280787859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13119.765 -13119.765 -13279.748 -13279.748 309.49732 309.49732 66549.723 66549.723 494.06956 494.06956 20000 -13113.573 -13113.573 -13278.469 -13278.469 319.00073 319.00073 66651.594 66651.594 -791.18671 -791.18671 Loop time of 45.1706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.913 ns/day, 12.547 hours/ns, 22.138 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.674 | 44.674 | 44.674 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14324 | 0.14324 | 0.14324 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29136 | 0.29136 | 0.29136 | 0.0 | 0.65 Other | | 0.06158 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665184 ave 665184 max 665184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665184 Ave neighs/atom = 166.296 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.303057367235, Press = 3.6531512353403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13113.573 -13113.573 -13278.469 -13278.469 319.00073 319.00073 66651.594 66651.594 -791.18671 -791.18671 21000 -13118.711 -13118.711 -13280.275 -13280.275 312.55736 312.55736 66649.948 66649.948 -936.28248 -936.28248 Loop time of 46.1934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.870 ns/day, 12.832 hours/ns, 21.648 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.347 | 45.347 | 45.347 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10822 | 0.10822 | 0.10822 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.66649 | 0.66649 | 0.66649 | 0.0 | 1.44 Other | | 0.07153 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664004 ave 664004 max 664004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664004 Ave neighs/atom = 166.001 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.424633493952, Press = 0.584573741384365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13118.711 -13118.711 -13280.275 -13280.275 312.55736 312.55736 66649.948 66649.948 -936.28248 -936.28248 22000 -13111.89 -13111.89 -13277.467 -13277.467 320.32023 320.32023 66627.224 66627.224 -495.80181 -495.80181 Loop time of 44.3586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.948 ns/day, 12.322 hours/ns, 22.544 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.656 | 43.656 | 43.656 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11456 | 0.11456 | 0.11456 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54507 | 0.54507 | 0.54507 | 0.0 | 1.23 Other | | 0.04298 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663794 ave 663794 max 663794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663794 Ave neighs/atom = 165.948 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.475924900397, Press = -0.982170474305165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13111.89 -13111.89 -13277.467 -13277.467 320.32023 320.32023 66627.224 66627.224 -495.80181 -495.80181 23000 -13117.588 -13117.588 -13279.586 -13279.586 313.39743 313.39743 66522.991 66522.991 922.64959 922.64959 Loop time of 42.2147 on 1 procs for 1000 steps with 4000 atoms Performance: 2.047 ns/day, 11.726 hours/ns, 23.688 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.438 | 41.438 | 41.438 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18392 | 0.18392 | 0.18392 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.53164 | 0.53164 | 0.53164 | 0.0 | 1.26 Other | | 0.06158 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663682 ave 663682 max 663682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663682 Ave neighs/atom = 165.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.452381677903, Press = -0.901672134175932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13117.588 -13117.588 -13279.586 -13279.586 313.39743 313.39743 66522.991 66522.991 922.64959 922.64959 24000 -13118.108 -13118.108 -13279.307 -13279.307 311.85031 311.85031 66521.523 66521.523 837.12677 837.12677 Loop time of 41.6808 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.578 hours/ns, 23.992 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.051 | 41.051 | 41.051 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18915 | 0.18915 | 0.18915 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38108 | 0.38108 | 0.38108 | 0.0 | 0.91 Other | | 0.05951 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665724 ave 665724 max 665724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665724 Ave neighs/atom = 166.431 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.39352153735, Press = 0.954525098096125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13118.108 -13118.108 -13279.307 -13279.307 311.85031 311.85031 66521.523 66521.523 837.12677 837.12677 25000 -13117.193 -13117.193 -13282.657 -13282.657 320.10122 320.10122 66577.062 66577.062 54.917818 54.917818 Loop time of 42.1078 on 1 procs for 1000 steps with 4000 atoms Performance: 2.052 ns/day, 11.697 hours/ns, 23.749 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.341 | 41.341 | 41.341 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10293 | 0.10293 | 0.10293 | 0.0 | 0.24 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.57174 | 0.57174 | 0.57174 | 0.0 | 1.36 Other | | 0.09179 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665652 ave 665652 max 665652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665652 Ave neighs/atom = 166.413 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.364166251594, Press = 1.26250034292534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13117.193 -13117.193 -13282.657 -13282.657 320.10122 320.10122 66577.062 66577.062 54.917818 54.917818 26000 -13118.076 -13118.076 -13280.538 -13280.538 314.2933 314.2933 66667.8 66667.8 -1031.7686 -1031.7686 Loop time of 42.3265 on 1 procs for 1000 steps with 4000 atoms Performance: 2.041 ns/day, 11.757 hours/ns, 23.626 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.628 | 41.628 | 41.628 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14342 | 0.14342 | 0.14342 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51317 | 0.51317 | 0.51317 | 0.0 | 1.21 Other | | 0.0418 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665446 ave 665446 max 665446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665446 Ave neighs/atom = 166.362 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.3840357024, Press = 0.454446027157029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13118.076 -13118.076 -13280.538 -13280.538 314.2933 314.2933 66667.8 66667.8 -1031.7686 -1031.7686 27000 -13115.45 -13115.45 -13278.808 -13278.808 316.02856 316.02856 66719.979 66719.979 -1803.0244 -1803.0244 Loop time of 41.1338 on 1 procs for 1000 steps with 4000 atoms Performance: 2.100 ns/day, 11.426 hours/ns, 24.311 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.397 | 40.397 | 40.397 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13347 | 0.13347 | 0.13347 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.5613 | 0.5613 | 0.5613 | 0.0 | 1.36 Other | | 0.04153 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663394 ave 663394 max 663394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663394 Ave neighs/atom = 165.849 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.368410470009, Press = -1.47842387156657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13115.45 -13115.45 -13278.808 -13278.808 316.02856 316.02856 66719.979 66719.979 -1803.0244 -1803.0244 28000 -13120.961 -13120.961 -13280.172 -13280.172 308.00574 308.00574 66562.913 66562.913 220.49658 220.49658 Loop time of 40.405 on 1 procs for 1000 steps with 4000 atoms Performance: 2.138 ns/day, 11.224 hours/ns, 24.749 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.809 | 39.809 | 39.809 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15331 | 0.15331 | 0.15331 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3809 | 0.3809 | 0.3809 | 0.0 | 0.94 Other | | 0.06145 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662268 ave 662268 max 662268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662268 Ave neighs/atom = 165.567 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.373106995749, Press = -1.55715517087679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13120.961 -13120.961 -13280.172 -13280.172 308.00574 308.00574 66562.913 66562.913 220.49658 220.49658 29000 -13113.489 -13113.489 -13276.444 -13276.444 315.24782 315.24782 66576.697 66576.697 468.78215 468.78215 Loop time of 38.4633 on 1 procs for 1000 steps with 4000 atoms Performance: 2.246 ns/day, 10.684 hours/ns, 25.999 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.642 | 37.642 | 37.642 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16335 | 0.16335 | 0.16335 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.59603 | 0.59603 | 0.59603 | 0.0 | 1.55 Other | | 0.06181 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665164 ave 665164 max 665164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665164 Ave neighs/atom = 166.291 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.377391644136, Press = -0.076743632155307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13113.489 -13113.489 -13276.444 -13276.444 315.24782 315.24782 66576.697 66576.697 468.78215 468.78215 30000 -13121.285 -13121.285 -13283.333 -13283.333 313.49302 313.49302 66536.619 66536.619 550.285 550.285 Loop time of 42.4278 on 1 procs for 1000 steps with 4000 atoms Performance: 2.036 ns/day, 11.786 hours/ns, 23.569 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.607 | 41.607 | 41.607 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24464 | 0.24464 | 0.24464 | 0.0 | 0.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.55446 | 0.55446 | 0.55446 | 0.0 | 1.31 Other | | 0.02178 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664594 ave 664594 max 664594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664594 Ave neighs/atom = 166.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.39270639797, Press = 0.223112471801895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13121.285 -13121.285 -13283.333 -13283.333 313.49302 313.49302 66536.619 66536.619 550.285 550.285 31000 -13108.841 -13108.841 -13274.496 -13274.496 320.47171 320.47171 66606.219 66606.219 8.1805537 8.1805537 Loop time of 41.333 on 1 procs for 1000 steps with 4000 atoms Performance: 2.090 ns/day, 11.481 hours/ns, 24.194 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.638 | 40.638 | 40.638 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17438 | 0.17438 | 0.17438 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45863 | 0.45863 | 0.45863 | 0.0 | 1.11 Other | | 0.06199 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665688 ave 665688 max 665688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665688 Ave neighs/atom = 166.422 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.421174685211, Press = 1.09172005932447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13108.841 -13108.841 -13274.496 -13274.496 320.47171 320.47171 66606.219 66606.219 8.1805537 8.1805537 32000 -13118.177 -13118.177 -13278.125 -13278.125 309.43006 309.43006 66628.693 66628.693 -490.74255 -490.74255 Loop time of 43.5248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.985 ns/day, 12.090 hours/ns, 22.975 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.826 | 42.826 | 42.826 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12354 | 0.12354 | 0.12354 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.53358 | 0.53358 | 0.53358 | 0.0 | 1.23 Other | | 0.0416 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663676 ave 663676 max 663676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663676 Ave neighs/atom = 165.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.48641123377, Press = 1.05074007679774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13118.177 -13118.177 -13278.125 -13278.125 309.43006 309.43006 66628.693 66628.693 -490.74255 -490.74255 33000 -13113.503 -13113.503 -13275.588 -13275.588 313.56435 313.56435 66691.847 66691.847 -1180.1026 -1180.1026 Loop time of 38.4758 on 1 procs for 1000 steps with 4000 atoms Performance: 2.246 ns/day, 10.688 hours/ns, 25.990 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.867 | 37.867 | 37.867 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17396 | 0.17396 | 0.17396 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37304 | 0.37304 | 0.37304 | 0.0 | 0.97 Other | | 0.06193 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664336 ave 664336 max 664336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664336 Ave neighs/atom = 166.084 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.496887844309, Press = -0.622814994520969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13113.503 -13113.503 -13275.588 -13275.588 313.56435 313.56435 66691.847 66691.847 -1180.1026 -1180.1026 34000 -13120.009 -13120.009 -13280.935 -13280.935 311.32312 311.32312 66606.378 66606.378 -492.38031 -492.38031 Loop time of 38.4202 on 1 procs for 1000 steps with 4000 atoms Performance: 2.249 ns/day, 10.672 hours/ns, 26.028 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.773 | 37.773 | 37.773 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13356 | 0.13356 | 0.13356 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47246 | 0.47246 | 0.47246 | 0.0 | 1.23 Other | | 0.04152 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662732 ave 662732 max 662732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662732 Ave neighs/atom = 165.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.506912049033, Press = -0.900986239499456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13120.009 -13120.009 -13280.935 -13280.935 311.32312 311.32312 66606.378 66606.378 -492.38031 -492.38031 35000 -13112.924 -13112.924 -13278.837 -13278.837 320.97042 320.97042 66598.637 66598.637 -77.220321 -77.220321 Loop time of 36.7623 on 1 procs for 1000 steps with 4000 atoms Performance: 2.350 ns/day, 10.212 hours/ns, 27.202 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.065 | 36.065 | 36.065 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13076 | 0.13076 | 0.13076 | 0.0 | 0.36 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.54513 | 0.54513 | 0.54513 | 0.0 | 1.48 Other | | 0.0218 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664420 ave 664420 max 664420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664420 Ave neighs/atom = 166.105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.497387330485, Press = -0.315079784932879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13112.924 -13112.924 -13278.837 -13278.837 320.97042 320.97042 66598.637 66598.637 -77.220321 -77.220321 36000 -13119.354 -13119.354 -13282.945 -13282.945 316.477 316.477 66546.239 66546.239 542.48579 542.48579 Loop time of 36.017 on 1 procs for 1000 steps with 4000 atoms Performance: 2.399 ns/day, 10.005 hours/ns, 27.765 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.412 | 35.412 | 35.412 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13315 | 0.13315 | 0.13315 | 0.0 | 0.37 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39044 | 0.39044 | 0.39044 | 0.0 | 1.08 Other | | 0.08174 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664886 ave 664886 max 664886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664886 Ave neighs/atom = 166.221 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.490762238854, Press = -0.119224463578595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13119.354 -13119.354 -13282.945 -13282.945 316.477 316.477 66546.239 66546.239 542.48579 542.48579 37000 -13116.561 -13116.561 -13281.198 -13281.198 318.50197 318.50197 66579.274 66579.274 -89.651624 -89.651624 Loop time of 35.3438 on 1 procs for 1000 steps with 4000 atoms Performance: 2.445 ns/day, 9.818 hours/ns, 28.294 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.726 | 34.726 | 34.726 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093434 | 0.093434 | 0.093434 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4823 | 0.4823 | 0.4823 | 0.0 | 1.36 Other | | 0.04181 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665672 ave 665672 max 665672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665672 Ave neighs/atom = 166.418 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.501302056439, Press = 0.699292296874635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13116.561 -13116.561 -13281.198 -13281.198 318.50197 318.50197 66579.274 66579.274 -89.651624 -89.651624 38000 -13120.328 -13120.328 -13281.141 -13281.141 311.10363 311.10363 66757.232 66757.232 -2466.2802 -2466.2802 Loop time of 34.9478 on 1 procs for 1000 steps with 4000 atoms Performance: 2.472 ns/day, 9.708 hours/ns, 28.614 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.459 | 34.459 | 34.459 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13453 | 0.13453 | 0.13453 | 0.0 | 0.38 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31216 | 0.31216 | 0.31216 | 0.0 | 0.89 Other | | 0.04181 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664870 ave 664870 max 664870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664870 Ave neighs/atom = 166.218 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.429115334048, Press = 0.879896161968469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13120.328 -13120.328 -13281.141 -13281.141 311.10363 311.10363 66757.232 66757.232 -2466.2802 -2466.2802 39000 -13117.052 -13117.052 -13280.451 -13280.451 316.10672 316.10672 66649.498 66649.498 -1026.5212 -1026.5212 Loop time of 31.7457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.722 ns/day, 8.818 hours/ns, 31.500 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.923 | 30.923 | 30.923 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17343 | 0.17343 | 0.17343 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.59787 | 0.59787 | 0.59787 | 0.0 | 1.88 Other | | 0.05173 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662438 ave 662438 max 662438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662438 Ave neighs/atom = 165.609 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.413098971272, Press = -0.850713921293659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13117.052 -13117.052 -13280.451 -13280.451 316.10672 316.10672 66649.498 66649.498 -1026.5212 -1026.5212 40000 -13123.268 -13123.268 -13282.418 -13282.418 307.88582 307.88582 66576.256 66576.256 -180.6265 -180.6265 Loop time of 31.4246 on 1 procs for 1000 steps with 4000 atoms Performance: 2.749 ns/day, 8.729 hours/ns, 31.822 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.739 | 30.739 | 30.739 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093457 | 0.093457 | 0.093457 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5501 | 0.5501 | 0.5501 | 0.0 | 1.75 Other | | 0.04161 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663914 ave 663914 max 663914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663914 Ave neighs/atom = 165.978 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.353145484711, Press = -0.782053578363848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13123.268 -13123.268 -13282.418 -13282.418 307.88582 307.88582 66576.256 66576.256 -180.6265 -180.6265 41000 -13116.831 -13116.831 -13277.704 -13277.704 311.22047 311.22047 66529.609 66529.609 894.39249 894.39249 Loop time of 31.7201 on 1 procs for 1000 steps with 4000 atoms Performance: 2.724 ns/day, 8.811 hours/ns, 31.526 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.238 | 31.238 | 31.238 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13348 | 0.13348 | 0.13348 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3118 | 0.3118 | 0.3118 | 0.0 | 0.98 Other | | 0.03635 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665246 ave 665246 max 665246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665246 Ave neighs/atom = 166.311 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.309983509064, Press = -0.47790050767004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13116.831 -13116.831 -13277.704 -13277.704 311.22047 311.22047 66529.609 66529.609 894.39249 894.39249 42000 -13125.798 -13125.798 -13286.745 -13286.745 311.36441 311.36441 66495.942 66495.942 845.1722 845.1722 Loop time of 29.496 on 1 procs for 1000 steps with 4000 atoms Performance: 2.929 ns/day, 8.193 hours/ns, 33.903 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.869 | 28.869 | 28.869 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052901 | 0.052901 | 0.052901 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53184 | 0.53184 | 0.53184 | 0.0 | 1.80 Other | | 0.0418 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665516 ave 665516 max 665516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665516 Ave neighs/atom = 166.379 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.263685417711, Press = 0.404006142335637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13125.798 -13125.798 -13286.745 -13286.745 311.36441 311.36441 66495.942 66495.942 845.1722 845.1722 43000 -13116.314 -13116.314 -13279.068 -13279.068 314.85853 314.85853 66560.697 66560.697 409.39974 409.39974 Loop time of 30.71 on 1 procs for 1000 steps with 4000 atoms Performance: 2.813 ns/day, 8.531 hours/ns, 32.563 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.222 | 30.222 | 30.222 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11327 | 0.11327 | 0.11327 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31219 | 0.31219 | 0.31219 | 0.0 | 1.02 Other | | 0.06248 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 666956 ave 666956 max 666956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666956 Ave neighs/atom = 166.739 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.243095155207, Press = 0.448125435673625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13116.314 -13116.314 -13279.068 -13279.068 314.85853 314.85853 66560.697 66560.697 409.39974 409.39974 44000 -13121.501 -13121.501 -13281.521 -13281.521 309.56876 309.56876 66600.796 66600.796 -450.64987 -450.64987 Loop time of 29.134 on 1 procs for 1000 steps with 4000 atoms Performance: 2.966 ns/day, 8.093 hours/ns, 34.324 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.538 | 28.538 | 28.538 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15306 | 0.15306 | 0.15306 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42102 | 0.42102 | 0.42102 | 0.0 | 1.45 Other | | 0.02172 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665230 ave 665230 max 665230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665230 Ave neighs/atom = 166.308 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229736860772, Press = 0.317537947815192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13121.501 -13121.501 -13281.521 -13281.521 309.56876 309.56876 66600.796 66600.796 -450.64987 -450.64987 45000 -13119.114 -13119.114 -13279.284 -13279.284 309.85914 309.85914 66629.69 66629.69 -552.15819 -552.15819 Loop time of 28.49 on 1 procs for 1000 steps with 4000 atoms Performance: 3.033 ns/day, 7.914 hours/ns, 35.100 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.083 | 28.083 | 28.083 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073258 | 0.073258 | 0.073258 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29175 | 0.29175 | 0.29175 | 0.0 | 1.02 Other | | 0.04176 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664566 ave 664566 max 664566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664566 Ave neighs/atom = 166.142 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.258629341856, Press = -0.427545160414641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13119.114 -13119.114 -13279.284 -13279.284 309.85914 309.85914 66629.69 66629.69 -552.15819 -552.15819 46000 -13113.806 -13113.806 -13274.711 -13274.711 311.28102 311.28102 66612.818 66612.818 -47.953162 -47.953162 Loop time of 27.1366 on 1 procs for 1000 steps with 4000 atoms Performance: 3.184 ns/day, 7.538 hours/ns, 36.851 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.671 | 26.671 | 26.671 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072725 | 0.072725 | 0.072725 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3516 | 0.3516 | 0.3516 | 0.0 | 1.30 Other | | 0.04152 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664110 ave 664110 max 664110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664110 Ave neighs/atom = 166.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.282598700238, Press = -0.231659616811076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13113.806 -13113.806 -13274.711 -13274.711 311.28102 311.28102 66612.818 66612.818 -47.953162 -47.953162 47000 -13119.47 -13119.47 -13282.025 -13282.025 314.47308 314.47308 66507.795 66507.795 1052.9597 1052.9597 Loop time of 27.1302 on 1 procs for 1000 steps with 4000 atoms Performance: 3.185 ns/day, 7.536 hours/ns, 36.859 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.663 | 26.663 | 26.663 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073292 | 0.073292 | 0.073292 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37186 | 0.37186 | 0.37186 | 0.0 | 1.37 Other | | 0.02159 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663794 ave 663794 max 663794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663794 Ave neighs/atom = 165.948 Neighbor list builds = 0 Dangerous builds = 0 if "${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 66589.7919759637 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0