# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.032988503575325*${_u_distance} variable latticeconst_converted equal 4.032988503575325*1 lattice fcc ${latticeconst_converted} lattice fcc 4.03298850357533 Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.3299 40.3299 40.3299) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00103688 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Al__MO_140175748626_004 pair_coeff * * Al #=== END kim_interactions ==================================== 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 65596.5429674878 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65596.5429674878/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65596.5429674878/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65596.5429674878/(1*1*${_u_distance}) variable V0_metal equal 65596.5429674878/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65596.5429674878*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65596.5429674878 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11521.453 -11521.453 -11693.662 -11693.662 333.15 333.15 65596.543 65596.543 2804.0901 2804.0901 1000 -11336.285 -11336.285 -11514.863 -11514.863 345.47126 345.47126 66659.174 66659.174 -1543.4198 -1543.4198 Loop time of 144.987 on 1 procs for 1000 steps with 4000 atoms Performance: 0.596 ns/day, 40.274 hours/ns, 6.897 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.23 | 144.23 | 144.23 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23628 | 0.23628 | 0.23628 | 0.0 | 0.16 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.43394 | 0.43394 | 0.43394 | 0.0 | 0.30 Other | | 0.0874 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.696e+06 ave 2.696e+06 max 2.696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2696000 Ave neighs/atom = 674 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11336.285 -11336.285 -11514.863 -11514.863 345.47126 345.47126 66659.174 66659.174 -1543.4198 -1543.4198 2000 -11348.135 -11348.135 -11517.791 -11517.791 328.21088 328.21088 66430.064 66430.064 721.02414 721.02414 Loop time of 141.262 on 1 procs for 1000 steps with 4000 atoms Performance: 0.612 ns/day, 39.240 hours/ns, 7.079 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.59 | 140.59 | 140.59 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2028 | 0.2028 | 0.2028 | 0.0 | 0.14 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.39314 | 0.39314 | 0.39314 | 0.0 | 0.28 Other | | 0.07407 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60274e+06 ave 2.60274e+06 max 2.60274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2602740 Ave neighs/atom = 650.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11348.135 -11348.135 -11517.791 -11517.791 328.21088 328.21088 66430.064 66430.064 721.02414 721.02414 3000 -11346.483 -11346.483 -11514.232 -11514.232 324.52047 324.52047 66535.707 66535.707 -349.1494 -349.1494 Loop time of 171.829 on 1 procs for 1000 steps with 4000 atoms Performance: 0.503 ns/day, 47.730 hours/ns, 5.820 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.96 | 170.96 | 170.96 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26971 | 0.26971 | 0.26971 | 0.0 | 0.16 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.53299 | 0.53299 | 0.53299 | 0.0 | 0.31 Other | | 0.06981 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61231e+06 ave 2.61231e+06 max 2.61231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612314 Ave neighs/atom = 653.078 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11346.483 -11346.483 -11514.232 -11514.232 324.52047 324.52047 66535.707 66535.707 -349.1494 -349.1494 4000 -11342.47 -11342.47 -11517.667 -11517.667 338.92998 338.92998 66473.601 66473.601 353.54098 353.54098 Loop time of 168.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.513 ns/day, 46.756 hours/ns, 5.941 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.59 | 167.59 | 167.59 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23672 | 0.23672 | 0.23672 | 0.0 | 0.14 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.41998 | 0.41998 | 0.41998 | 0.0 | 0.25 Other | | 0.07446 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60733e+06 ave 2.60733e+06 max 2.60733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607332 Ave neighs/atom = 651.833 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11342.47 -11342.47 -11517.667 -11517.667 338.92998 338.92998 66473.601 66473.601 353.54098 353.54098 5000 -11349.197 -11349.197 -11520.284 -11520.284 330.98083 330.98083 66535.539 66535.539 -531.9539 -531.9539 Loop time of 163.439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.529 ns/day, 45.400 hours/ns, 6.118 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.71 | 162.71 | 162.71 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23536 | 0.23536 | 0.23536 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.41732 | 0.41732 | 0.41732 | 0.0 | 0.26 Other | | 0.07998 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61079e+06 ave 2.61079e+06 max 2.61079e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2610794 Ave neighs/atom = 652.698 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 329.111093130846, Press = 35.3372179778771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11349.197 -11349.197 -11520.284 -11520.284 330.98083 330.98083 66535.539 66535.539 -531.9539 -531.9539 6000 -11341.845 -11341.845 -11516.301 -11516.301 337.49723 337.49723 66419.816 66419.816 965.05009 965.05009 Loop time of 177.288 on 1 procs for 1000 steps with 4000 atoms Performance: 0.487 ns/day, 49.247 hours/ns, 5.641 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.33 | 176.33 | 176.33 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24917 | 0.24917 | 0.24917 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.63125 | 0.63125 | 0.63125 | 0.0 | 0.36 Other | | 0.08181 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60803e+06 ave 2.60803e+06 max 2.60803e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2608034 Ave neighs/atom = 652.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.063492932273, Press = -10.9550379411305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11341.845 -11341.845 -11516.301 -11516.301 337.49723 337.49723 66419.816 66419.816 965.05009 965.05009 7000 -11347.968 -11347.968 -11519.485 -11519.485 331.8116 331.8116 66621.289 66621.289 -1459.5028 -1459.5028 Loop time of 155.604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.555 ns/day, 43.223 hours/ns, 6.427 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.89 | 154.89 | 154.89 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27516 | 0.27516 | 0.27516 | 0.0 | 0.18 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.40887 | 0.40887 | 0.40887 | 0.0 | 0.26 Other | | 0.03145 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61244e+06 ave 2.61244e+06 max 2.61244e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612440 Ave neighs/atom = 653.11 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.845504930636, Press = 8.13004098117873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11347.968 -11347.968 -11519.485 -11519.485 331.8116 331.8116 66621.289 66621.289 -1459.5028 -1459.5028 8000 -11345.193 -11345.193 -11516.807 -11516.807 332.00065 332.00065 66407.902 66407.902 1040.4194 1040.4194 Loop time of 173.029 on 1 procs for 1000 steps with 4000 atoms Performance: 0.499 ns/day, 48.064 hours/ns, 5.779 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.26 | 172.26 | 172.26 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1973 | 0.1973 | 0.1973 | 0.0 | 0.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.50736 | 0.50736 | 0.50736 | 0.0 | 0.29 Other | | 0.06509 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60493e+06 ave 2.60493e+06 max 2.60493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2604932 Ave neighs/atom = 651.233 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.835495848691, Press = -3.6552731747075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11345.193 -11345.193 -11516.807 -11516.807 332.00065 332.00065 66407.902 66407.902 1040.4194 1040.4194 9000 -11348.398 -11348.398 -11520.546 -11520.546 333.03375 333.03375 66531.334 66531.334 -493.6272 -493.6272 Loop time of 167.983 on 1 procs for 1000 steps with 4000 atoms Performance: 0.514 ns/day, 46.662 hours/ns, 5.953 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.16 | 167.16 | 167.16 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24564 | 0.24564 | 0.24564 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.52405 | 0.52405 | 0.52405 | 0.0 | 0.31 Other | | 0.05726 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61414e+06 ave 2.61414e+06 max 2.61414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2614136 Ave neighs/atom = 653.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.402623690673, Press = 2.59288313363599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11348.398 -11348.398 -11520.546 -11520.546 333.03375 333.03375 66531.334 66531.334 -493.6272 -493.6272 10000 -11347.825 -11347.825 -11518.954 -11518.954 331.06116 331.06116 66458.778 66458.778 367.75557 367.75557 Loop time of 170.015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.508 ns/day, 47.226 hours/ns, 5.882 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.17 | 169.17 | 169.17 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2196 | 0.2196 | 0.2196 | 0.0 | 0.13 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.53267 | 0.53267 | 0.53267 | 0.0 | 0.31 Other | | 0.0969 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60845e+06 ave 2.60845e+06 max 2.60845e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2608454 Ave neighs/atom = 652.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.662304035432, Press = -1.04647023449888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11347.825 -11347.825 -11518.954 -11518.954 331.06116 331.06116 66458.778 66458.778 367.75557 367.75557 11000 -11338.843 -11338.843 -11513.219 -11513.219 337.34169 337.34169 66579.697 66579.697 -674.79114 -674.79114 Loop time of 156.572 on 1 procs for 1000 steps with 4000 atoms Performance: 0.552 ns/day, 43.492 hours/ns, 6.387 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.87 | 155.87 | 155.87 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22312 | 0.22312 | 0.22312 | 0.0 | 0.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.4064 | 0.4064 | 0.4064 | 0.0 | 0.26 Other | | 0.07731 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61152e+06 ave 2.61152e+06 max 2.61152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611524 Ave neighs/atom = 652.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.08855574866, Press = 0.336224900768339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11338.843 -11338.843 -11513.219 -11513.219 337.34169 337.34169 66579.697 66579.697 -674.79114 -674.79114 12000 -11348.487 -11348.487 -11519.591 -11519.591 331.01209 331.01209 66412.317 66412.317 871.29698 871.29698 Loop time of 161.424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.535 ns/day, 44.840 hours/ns, 6.195 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.67 | 160.67 | 160.67 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1698 | 0.1698 | 0.1698 | 0.0 | 0.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.47434 | 0.47434 | 0.47434 | 0.0 | 0.29 Other | | 0.1135 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60627e+06 ave 2.60627e+06 max 2.60627e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2606270 Ave neighs/atom = 651.567 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.1421210448, Press = -0.889400237297185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11348.487 -11348.487 -11519.591 -11519.591 331.01209 331.01209 66412.317 66412.317 871.29698 871.29698 13000 -11346.261 -11346.261 -11515.769 -11515.769 327.92324 327.92324 66591.847 66591.847 -988.14769 -988.14769 Loop time of 164.295 on 1 procs for 1000 steps with 4000 atoms Performance: 0.526 ns/day, 45.638 hours/ns, 6.087 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.48 | 163.48 | 163.48 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22585 | 0.22585 | 0.22585 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.53085 | 0.53085 | 0.53085 | 0.0 | 0.32 Other | | 0.05592 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61315e+06 ave 2.61315e+06 max 2.61315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613148 Ave neighs/atom = 653.287 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.12092687187, Press = 1.69731053957745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11346.261 -11346.261 -11515.769 -11515.769 327.92324 327.92324 66591.847 66591.847 -988.14769 -988.14769 14000 -11346.618 -11346.618 -11517.501 -11517.501 330.58358 330.58358 66383.645 66383.645 1287.8602 1287.8602 Loop time of 153.756 on 1 procs for 1000 steps with 4000 atoms Performance: 0.562 ns/day, 42.710 hours/ns, 6.504 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.98 | 152.98 | 152.98 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24234 | 0.24234 | 0.24234 | 0.0 | 0.16 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.50103 | 0.50103 | 0.50103 | 0.0 | 0.33 Other | | 0.0307 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6058e+06 ave 2.6058e+06 max 2.6058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2605796 Ave neighs/atom = 651.449 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.852377234213, Press = -2.87837517600143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11346.618 -11346.618 -11517.501 -11517.501 330.58358 330.58358 66383.645 66383.645 1287.8602 1287.8602 15000 -11343.203 -11343.203 -11518.942 -11518.942 339.97792 339.97792 66648.38 66648.38 -1663.4472 -1663.4472 Loop time of 159.078 on 1 procs for 1000 steps with 4000 atoms Performance: 0.543 ns/day, 44.188 hours/ns, 6.286 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.24 | 158.24 | 158.24 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17228 | 0.17228 | 0.17228 | 0.0 | 0.11 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.61154 | 0.61154 | 0.61154 | 0.0 | 0.38 Other | | 0.05177 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61524e+06 ave 2.61524e+06 max 2.61524e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2615244 Ave neighs/atom = 653.811 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.790968635732, Press = 4.42829246402674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11343.203 -11343.203 -11518.942 -11518.942 339.97792 339.97792 66648.38 66648.38 -1663.4472 -1663.4472 16000 -11344.629 -11344.629 -11521.264 -11521.264 341.7123 341.7123 66445.722 66445.722 503.35626 503.35626 Loop time of 147.321 on 1 procs for 1000 steps with 4000 atoms Performance: 0.586 ns/day, 40.922 hours/ns, 6.788 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.51 | 146.51 | 146.51 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26009 | 0.26009 | 0.26009 | 0.0 | 0.18 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.51124 | 0.51124 | 0.51124 | 0.0 | 0.35 Other | | 0.04387 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60345e+06 ave 2.60345e+06 max 2.60345e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2603454 Ave neighs/atom = 650.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.819506740911, Press = -1.75527216517037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11344.629 -11344.629 -11521.264 -11521.264 341.7123 341.7123 66445.722 66445.722 503.35626 503.35626 17000 -11348.585 -11348.585 -11519.284 -11519.284 330.22713 330.22713 66536.456 66536.456 -529.99649 -529.99649 Loop time of 154.408 on 1 procs for 1000 steps with 4000 atoms Performance: 0.560 ns/day, 42.891 hours/ns, 6.476 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.71 | 153.71 | 153.71 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18735 | 0.18735 | 0.18735 | 0.0 | 0.12 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.47486 | 0.47486 | 0.47486 | 0.0 | 0.31 Other | | 0.0345 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61268e+06 ave 2.61268e+06 max 2.61268e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612682 Ave neighs/atom = 653.17 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.026072728826, Press = 1.59838966010232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11348.585 -11348.585 -11519.284 -11519.284 330.22713 330.22713 66536.456 66536.456 -529.99649 -529.99649 18000 -11345.718 -11345.718 -11518.521 -11518.521 334.29801 334.29801 66460.285 66460.285 398.60921 398.60921 Loop time of 146.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.590 ns/day, 40.667 hours/ns, 6.831 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.72 | 145.72 | 145.72 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20053 | 0.20053 | 0.20053 | 0.0 | 0.14 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.42302 | 0.42302 | 0.42302 | 0.0 | 0.29 Other | | 0.05264 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60831e+06 ave 2.60831e+06 max 2.60831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2608312 Ave neighs/atom = 652.078 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.035104127693, Press = -0.926573696832907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11345.718 -11345.718 -11518.521 -11518.521 334.29801 334.29801 66460.285 66460.285 398.60921 398.60921 19000 -11345.815 -11345.815 -11518.234 -11518.234 333.5579 333.5579 66547.675 66547.675 -568.08811 -568.08811 Loop time of 156.119 on 1 procs for 1000 steps with 4000 atoms Performance: 0.553 ns/day, 43.366 hours/ns, 6.405 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.35 | 155.35 | 155.35 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2233 | 0.2233 | 0.2233 | 0.0 | 0.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.51441 | 0.51441 | 0.51441 | 0.0 | 0.33 Other | | 0.03391 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61153e+06 ave 2.61153e+06 max 2.61153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611526 Ave neighs/atom = 652.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.080115616293, Press = 1.39941609237428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11345.815 -11345.815 -11518.234 -11518.234 333.5579 333.5579 66547.675 66547.675 -568.08811 -568.08811 20000 -11339.909 -11339.909 -11513.775 -11513.775 336.35596 336.35596 66418.076 66418.076 1100.8256 1100.8256 Loop time of 128.012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.559 hours/ns, 7.812 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.43 | 127.43 | 127.43 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1614 | 0.1614 | 0.1614 | 0.0 | 0.13 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.33772 | 0.33772 | 0.33772 | 0.0 | 0.26 Other | | 0.0848 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60759e+06 ave 2.60759e+06 max 2.60759e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607586 Ave neighs/atom = 651.896 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.123381706417, Press = -3.22451423510539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11339.909 -11339.909 -11513.775 -11513.775 336.35596 336.35596 66418.076 66418.076 1100.8256 1100.8256 21000 -11346.14 -11346.14 -11516.989 -11516.989 330.5203 330.5203 66564.866 66564.866 -737.9016 -737.9016 Loop time of 134.832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.641 ns/day, 37.453 hours/ns, 7.417 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.14 | 134.14 | 134.14 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23622 | 0.23622 | 0.23622 | 0.0 | 0.18 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.39789 | 0.39789 | 0.39789 | 0.0 | 0.30 Other | | 0.05912 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61304e+06 ave 2.61304e+06 max 2.61304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2613038 Ave neighs/atom = 653.26 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.194663081528, Press = 2.77286716875147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11346.14 -11346.14 -11516.989 -11516.989 330.5203 330.5203 66564.866 66564.866 -737.9016 -737.9016 22000 -11343.575 -11343.575 -11517.77 -11517.77 336.99064 336.99064 66461.317 66461.317 429.54334 429.54334 Loop time of 143.183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.603 ns/day, 39.773 hours/ns, 6.984 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.44 | 142.44 | 142.44 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30072 | 0.30072 | 0.30072 | 0.0 | 0.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.38841 | 0.38841 | 0.38841 | 0.0 | 0.27 Other | | 0.04987 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60671e+06 ave 2.60671e+06 max 2.60671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2606706 Ave neighs/atom = 651.677 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.304118264739, Press = -1.48493024098747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11343.575 -11343.575 -11517.77 -11517.77 336.99064 336.99064 66461.317 66461.317 429.54334 429.54334 23000 -11345.768 -11345.768 -11514.226 -11514.226 325.89285 325.89285 66525.86 66525.86 -202.16941 -202.16941 Loop time of 138.069 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.352 hours/ns, 7.243 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.3 | 137.3 | 137.3 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24124 | 0.24124 | 0.24124 | 0.0 | 0.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.42337 | 0.42337 | 0.42337 | 0.0 | 0.31 Other | | 0.1077 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61095e+06 ave 2.61095e+06 max 2.61095e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2610952 Ave neighs/atom = 652.738 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.309744618812, Press = 1.77631368699622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11345.768 -11345.768 -11514.226 -11514.226 325.89285 325.89285 66525.86 66525.86 -202.16941 -202.16941 24000 -11342.128 -11342.128 -11513.542 -11513.542 331.61026 331.61026 66494.85 66494.85 200.02323 200.02323 Loop time of 119.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.069 hours/ns, 8.400 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.33 | 118.33 | 118.33 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22129 | 0.22129 | 0.22129 | 0.0 | 0.19 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.4283 | 0.4283 | 0.4283 | 0.0 | 0.36 Other | | 0.06592 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60829e+06 ave 2.60829e+06 max 2.60829e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2608286 Ave neighs/atom = 652.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.477074776908, Press = -1.42238690518925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11342.128 -11342.128 -11513.542 -11513.542 331.61026 331.61026 66494.85 66494.85 200.02323 200.02323 25000 -11349.657 -11349.657 -11523.781 -11523.781 336.85314 336.85314 66485.728 66485.728 -83.548343 -83.548343 Loop time of 106.563 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.601 hours/ns, 9.384 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.01 | 106.01 | 106.01 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18488 | 0.18488 | 0.18488 | 0.0 | 0.17 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.3261 | 0.3261 | 0.3261 | 0.0 | 0.31 Other | | 0.04667 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60973e+06 ave 2.60973e+06 max 2.60973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2609726 Ave neighs/atom = 652.432 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.391801186219, Press = 2.36596074182265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11349.657 -11349.657 -11523.781 -11523.781 336.85314 336.85314 66485.728 66485.728 -83.548343 -83.548343 26000 -11344.077 -11344.077 -11516.878 -11516.878 334.29554 334.29554 66531.025 66531.025 -300.20701 -300.20701 Loop time of 113.993 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.665 hours/ns, 8.772 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.39 | 113.39 | 113.39 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20195 | 0.20195 | 0.20195 | 0.0 | 0.18 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.35515 | 0.35515 | 0.35515 | 0.0 | 0.31 Other | | 0.04449 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6105e+06 ave 2.6105e+06 max 2.6105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2610504 Ave neighs/atom = 652.626 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.299998650359, Press = -4.09905519321287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11344.077 -11344.077 -11516.878 -11516.878 334.29554 334.29554 66531.025 66531.025 -300.20701 -300.20701 27000 -11342.74 -11342.74 -11513.533 -11513.533 330.41074 330.41074 66481.223 66481.223 369.731 369.731 Loop time of 105.366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.820 ns/day, 29.268 hours/ns, 9.491 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.88 | 104.88 | 104.88 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13144 | 0.13144 | 0.13144 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.30286 | 0.30286 | 0.30286 | 0.0 | 0.29 Other | | 0.05393 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60834e+06 ave 2.60834e+06 max 2.60834e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2608340 Ave neighs/atom = 652.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.254456243146, Press = 2.31108313221769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11342.74 -11342.74 -11513.533 -11513.533 330.41074 330.41074 66481.223 66481.223 369.731 369.731 28000 -11347.453 -11347.453 -11516.806 -11516.806 327.62501 327.62501 66510.406 66510.406 -157.35479 -157.35479 Loop time of 98.4868 on 1 procs for 1000 steps with 4000 atoms Performance: 0.877 ns/day, 27.357 hours/ns, 10.154 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.96 | 97.96 | 97.96 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13022 | 0.13022 | 0.13022 | 0.0 | 0.13 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.33443 | 0.33443 | 0.33443 | 0.0 | 0.34 Other | | 0.06186 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.6108e+06 ave 2.6108e+06 max 2.6108e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2610798 Ave neighs/atom = 652.699 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.290281818159, Press = -0.840541562737083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11347.453 -11347.453 -11516.806 -11516.806 327.62501 327.62501 66510.406 66510.406 -157.35479 -157.35479 29000 -11340.333 -11340.333 -11515.921 -11515.921 339.68744 339.68744 66502.261 66502.261 91.292389 91.292389 Loop time of 114.213 on 1 procs for 1000 steps with 4000 atoms Performance: 0.756 ns/day, 31.726 hours/ns, 8.756 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.69 | 113.69 | 113.69 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17772 | 0.17772 | 0.17772 | 0.0 | 0.16 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.31306 | 0.31306 | 0.31306 | 0.0 | 0.27 Other | | 0.03077 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60907e+06 ave 2.60907e+06 max 2.60907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2609070 Ave neighs/atom = 652.268 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.381301850103, Press = 1.43902265704838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11340.333 -11340.333 -11515.921 -11515.921 339.68744 339.68744 66502.261 66502.261 91.292389 91.292389 30000 -11346.893 -11346.893 -11517.615 -11517.615 330.27326 330.27326 66516.065 66516.065 -225.46223 -225.46223 Loop time of 94.9956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.910 ns/day, 26.388 hours/ns, 10.527 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.517 | 94.517 | 94.517 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16713 | 0.16713 | 0.16713 | 0.0 | 0.18 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.28044 | 0.28044 | 0.28044 | 0.0 | 0.30 Other | | 0.03096 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60942e+06 ave 2.60942e+06 max 2.60942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2609418 Ave neighs/atom = 652.355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.410637875565, Press = -1.11625027097245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11346.893 -11346.893 -11517.615 -11517.615 330.27326 330.27326 66516.065 66516.065 -225.46223 -225.46223 31000 -11349.32 -11349.32 -11519.513 -11519.513 329.2499 329.2499 66462.904 66462.904 289.00111 289.00111 Loop time of 92.1214 on 1 procs for 1000 steps with 4000 atoms Performance: 0.938 ns/day, 25.589 hours/ns, 10.855 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.618 | 91.618 | 91.618 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13684 | 0.13684 | 0.13684 | 0.0 | 0.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32893 | 0.32893 | 0.32893 | 0.0 | 0.36 Other | | 0.03806 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60887e+06 ave 2.60887e+06 max 2.60887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2608870 Ave neighs/atom = 652.217 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.458082832428, Press = 2.20319879284663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11349.32 -11349.32 -11519.513 -11519.513 329.2499 329.2499 66462.904 66462.904 289.00111 289.00111 32000 -11341.304 -11341.304 -11515.45 -11515.45 336.89712 336.89712 66560.641 66560.641 -567.076 -567.076 Loop time of 94.3558 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.210 hours/ns, 10.598 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.895 | 93.895 | 93.895 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13239 | 0.13239 | 0.13239 | 0.0 | 0.14 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.29738 | 0.29738 | 0.29738 | 0.0 | 0.32 Other | | 0.03074 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61145e+06 ave 2.61145e+06 max 2.61145e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611448 Ave neighs/atom = 652.862 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.432259869574, Press = -1.9773136571267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11341.304 -11341.304 -11515.45 -11515.45 336.89712 336.89712 66560.641 66560.641 -567.076 -567.076 33000 -11346.031 -11346.031 -11517.863 -11517.863 332.42148 332.42148 66464.874 66464.874 364.13909 364.13909 Loop time of 90.6358 on 1 procs for 1000 steps with 4000 atoms Performance: 0.953 ns/day, 25.177 hours/ns, 11.033 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.174 | 90.174 | 90.174 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1424 | 0.1424 | 0.1424 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28859 | 0.28859 | 0.28859 | 0.0 | 0.32 Other | | 0.03044 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60708e+06 ave 2.60708e+06 max 2.60708e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607078 Ave neighs/atom = 651.769 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.471571024255, Press = 1.2148638183247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11346.031 -11346.031 -11517.863 -11517.863 332.42148 332.42148 66464.874 66464.874 364.13909 364.13909 34000 -11340.587 -11340.587 -11514.19 -11514.19 335.84605 335.84605 66529.591 66529.591 -141.27178 -141.27178 Loop time of 89.2518 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.792 hours/ns, 11.204 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.843 | 88.843 | 88.843 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15355 | 0.15355 | 0.15355 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.2241 | 0.2241 | 0.2241 | 0.0 | 0.25 Other | | 0.03084 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61097e+06 ave 2.61097e+06 max 2.61097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2610968 Ave neighs/atom = 652.742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.490819987883, Press = -0.173157272114406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11340.587 -11340.587 -11514.19 -11514.19 335.84605 335.84605 66529.591 66529.591 -141.27178 -141.27178 35000 -11348.472 -11348.472 -11518.888 -11518.888 329.6813 329.6813 66471.741 66471.741 222.39377 222.39377 Loop time of 89.754 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.932 hours/ns, 11.142 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.265 | 89.265 | 89.265 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15246 | 0.15246 | 0.15246 | 0.0 | 0.17 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.30537 | 0.30537 | 0.30537 | 0.0 | 0.34 Other | | 0.03134 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60839e+06 ave 2.60839e+06 max 2.60839e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2608392 Ave neighs/atom = 652.098 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.533987500777, Press = 1.10752888079923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11348.472 -11348.472 -11518.888 -11518.888 329.6813 329.6813 66471.741 66471.741 222.39377 222.39377 36000 -11348.988 -11348.988 -11518.896 -11518.896 328.69796 328.69796 66515.735 66515.735 -269.9391 -269.9391 Loop time of 94.0502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.919 ns/day, 26.125 hours/ns, 10.633 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.552 | 93.552 | 93.552 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15911 | 0.15911 | 0.15911 | 0.0 | 0.17 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.29485 | 0.29485 | 0.29485 | 0.0 | 0.31 Other | | 0.04381 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61076e+06 ave 2.61076e+06 max 2.61076e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2610762 Ave neighs/atom = 652.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.509965510689, Press = -0.904855194483397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11348.988 -11348.988 -11518.896 -11518.896 328.69796 328.69796 66515.735 66515.735 -269.9391 -269.9391 37000 -11343.872 -11343.872 -11518.042 -11518.042 336.94393 336.94393 66426.037 66426.037 831.99166 831.99166 Loop time of 86.2758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.966 hours/ns, 11.591 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.858 | 85.858 | 85.858 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12872 | 0.12872 | 0.12872 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25752 | 0.25752 | 0.25752 | 0.0 | 0.30 Other | | 0.03109 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60943e+06 ave 2.60943e+06 max 2.60943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2609426 Ave neighs/atom = 652.356 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.444590823553, Press = 2.47782831892324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11343.872 -11343.872 -11518.042 -11518.042 336.94393 336.94393 66426.037 66426.037 831.99166 831.99166 38000 -11347.482 -11347.482 -11519.897 -11519.897 333.54864 333.54864 66562.219 66562.219 -792.96559 -792.96559 Loop time of 87.3368 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.260 hours/ns, 11.450 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.934 | 86.934 | 86.934 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1268 | 0.1268 | 0.1268 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24529 | 0.24529 | 0.24529 | 0.0 | 0.28 Other | | 0.03099 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61296e+06 ave 2.61296e+06 max 2.61296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612956 Ave neighs/atom = 653.239 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.400899112939, Press = -1.04236271898096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11347.482 -11347.482 -11519.897 -11519.897 333.54864 333.54864 66562.219 66562.219 -792.96559 -792.96559 39000 -11341.175 -11341.175 -11513.981 -11513.981 334.30597 334.30597 66453.001 66453.001 664.22056 664.22056 Loop time of 114.308 on 1 procs for 1000 steps with 4000 atoms Performance: 0.756 ns/day, 31.752 hours/ns, 8.748 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.71 | 113.71 | 113.71 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22359 | 0.22359 | 0.22359 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34035 | 0.34035 | 0.34035 | 0.0 | 0.30 Other | | 0.0305 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60726e+06 ave 2.60726e+06 max 2.60726e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607264 Ave neighs/atom = 651.816 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.406896963503, Press = 1.25098618907486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11341.175 -11341.175 -11513.981 -11513.981 334.30597 334.30597 66453.001 66453.001 664.22056 664.22056 40000 -11346.813 -11346.813 -11520.467 -11520.467 335.94383 335.94383 66549.609 66549.609 -637.5674 -637.5674 Loop time of 119.903 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.306 hours/ns, 8.340 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.23 | 119.23 | 119.23 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17356 | 0.17356 | 0.17356 | 0.0 | 0.14 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.43598 | 0.43598 | 0.43598 | 0.0 | 0.36 Other | | 0.06042 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61201e+06 ave 2.61201e+06 max 2.61201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612008 Ave neighs/atom = 653.002 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.346933001378, Press = -0.45412911965326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11346.813 -11346.813 -11520.467 -11520.467 335.94383 335.94383 66549.609 66549.609 -637.5674 -637.5674 41000 -11347.745 -11347.745 -11518.057 -11518.057 329.48065 329.48065 66451.738 66451.738 477.94931 477.94931 Loop time of 123.764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.379 hours/ns, 8.080 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123 | 123 | 123 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26081 | 0.26081 | 0.26081 | 0.0 | 0.21 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.43813 | 0.43813 | 0.43813 | 0.0 | 0.35 Other | | 0.06699 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.60798e+06 ave 2.60798e+06 max 2.60798e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2607978 Ave neighs/atom = 651.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.324636442359, Press = 0.704858069772079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11347.745 -11347.745 -11518.057 -11518.057 329.48065 329.48065 66451.738 66451.738 477.94931 477.94931 42000 -11343.859 -11343.859 -11519.242 -11519.242 339.29023 339.29023 66537.682 66537.682 -455.95234 -455.95234 Loop time of 98.4493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.878 ns/day, 27.347 hours/ns, 10.158 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.976 | 97.976 | 97.976 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14783 | 0.14783 | 0.14783 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26063 | 0.26063 | 0.26063 | 0.0 | 0.26 Other | | 0.06438 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.61215e+06 ave 2.61215e+06 max 2.61215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2612146 Ave neighs/atom = 653.037 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 66499.8986102612 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0