# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.6462337777018545*${_u_distance} variable latticeconst_converted equal 6.6462337777018545*1 lattice fcc ${latticeconst_converted} lattice fcc 6.64623377770185 Lattice spacing in x,y,z = 6.64623 6.64623 6.64623 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (66.4623 66.4623 66.4623) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.020015 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 pair_coeff * * Xe mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 293580.252629225 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 293580.252629225/(1*1*${_u_distance}) variable V0_metal equal 293580.252629225/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 293580.252629225*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 293580.252629225 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 17 17 17 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1961 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.775 | 3.775 | 3.775 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 285.63545 285.63545 123.76467 123.76467 313.15 313.15 293580.25 293580.25 6000.344 6000.344 1000 442.95053 442.95053 291.5794 291.5794 292.8377 292.8377 401413.98 401413.98 461.87509 461.87509 Loop time of 6.5561 on 1 procs for 1000 steps with 4000 atoms Performance: 13.179 ns/day, 1.821 hours/ns, 152.530 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0328 | 6.0328 | 6.0328 | 0.0 | 92.02 Neigh | 0.15276 | 0.15276 | 0.15276 | 0.0 | 2.33 Comm | 0.088027 | 0.088027 | 0.088027 | 0.0 | 1.34 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24574 | 0.24574 | 0.24574 | 0.0 | 3.75 Other | | 0.03672 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3662 ave 3662 max 3662 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: 78850 ave 78850 max 78850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78850 Ave neighs/atom = 19.7125 Neighbor list builds = 14 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.787 | 3.787 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 442.95053 442.95053 291.5794 291.5794 292.8377 292.8377 401413.98 401413.98 461.87509 461.87509 2000 386.1616 386.1616 223.82 223.82 314.06083 314.06083 490309.34 490309.34 362.57359 362.57359 Loop time of 6.36789 on 1 procs for 1000 steps with 4000 atoms Performance: 13.568 ns/day, 1.769 hours/ns, 157.038 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7717 | 5.7717 | 5.7717 | 0.0 | 90.64 Neigh | 0.13735 | 0.13735 | 0.13735 | 0.0 | 2.16 Comm | 0.045335 | 0.045335 | 0.045335 | 0.0 | 0.71 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.39689 | 0.39689 | 0.39689 | 0.0 | 6.23 Other | | 0.01652 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68790 ave 68790 max 68790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68790 Ave neighs/atom = 17.1975 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.794 | 3.794 | 3.794 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 386.1616 386.1616 223.82 223.82 314.06083 314.06083 490309.34 490309.34 362.57359 362.57359 3000 343.667 343.667 183.87499 183.87499 309.12848 309.12848 584653.65 584653.65 238.08955 238.08955 Loop time of 5.47113 on 1 procs for 1000 steps with 4000 atoms Performance: 15.792 ns/day, 1.520 hours/ns, 182.778 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6593 | 4.6593 | 4.6593 | 0.0 | 85.16 Neigh | 0.15681 | 0.15681 | 0.15681 | 0.0 | 2.87 Comm | 0.062944 | 0.062944 | 0.062944 | 0.0 | 1.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49567 | 0.49567 | 0.49567 | 0.0 | 9.06 Other | | 0.09642 | | | 1.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2882 ave 2882 max 2882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58352 ave 58352 max 58352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58352 Ave neighs/atom = 14.588 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.802 | 3.802 | 3.802 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 343.667 343.667 183.87499 183.87499 309.12848 309.12848 584653.65 584653.65 238.08955 238.08955 4000 318.85193 318.85193 154.0921 154.0921 318.73906 318.73906 686240.41 686240.41 210.66436 210.66436 Loop time of 5.26584 on 1 procs for 1000 steps with 4000 atoms Performance: 16.408 ns/day, 1.463 hours/ns, 189.903 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6815 | 4.6815 | 4.6815 | 0.0 | 88.90 Neigh | 0.090931 | 0.090931 | 0.090931 | 0.0 | 1.73 Comm | 0.061818 | 0.061818 | 0.061818 | 0.0 | 1.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.37528 | 0.37528 | 0.37528 | 0.0 | 7.13 Other | | 0.05625 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50084 ave 50084 max 50084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50084 Ave neighs/atom = 12.521 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.81 | 3.81 | 3.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 318.85193 318.85193 154.0921 154.0921 318.73906 318.73906 686240.41 686240.41 210.66436 210.66436 5000 295.89477 295.89477 133.94759 133.94759 313.2978 313.2978 804738.76 804738.76 173.8841 173.8841 Loop time of 4.97167 on 1 procs for 1000 steps with 4000 atoms Performance: 17.378 ns/day, 1.381 hours/ns, 201.139 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2075 | 4.2075 | 4.2075 | 0.0 | 84.63 Neigh | 0.087192 | 0.087192 | 0.087192 | 0.0 | 1.75 Comm | 0.1211 | 0.1211 | 0.1211 | 0.0 | 2.44 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.53975 | 0.53975 | 0.53975 | 0.0 | 10.86 Other | | 0.0161 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2606 ave 2606 max 2606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43510 ave 43510 max 43510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43510 Ave neighs/atom = 10.8775 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 316.210126645974, Press = 181.642954348819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.818 | 3.818 | 3.818 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 295.89477 295.89477 133.94759 133.94759 313.2978 313.2978 804738.76 804738.76 173.8841 173.8841 6000 274.67749 274.67749 114.26371 114.26371 310.33134 310.33134 940840.6 940840.6 143.03565 143.03565 Loop time of 4.3301 on 1 procs for 1000 steps with 4000 atoms Performance: 19.953 ns/day, 1.203 hours/ns, 230.942 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.805 | 3.805 | 3.805 | 0.0 | 87.87 Neigh | 0.061913 | 0.061913 | 0.061913 | 0.0 | 1.43 Comm | 0.019773 | 0.019773 | 0.019773 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40741 | 0.40741 | 0.40741 | 0.0 | 9.41 Other | | 0.03599 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2489 ave 2489 max 2489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37740 ave 37740 max 37740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37740 Ave neighs/atom = 9.435 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.068982395718, Press = 160.904765290928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.828 | 3.828 | 3.828 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 274.67749 274.67749 114.26371 114.26371 310.33134 310.33134 940840.6 940840.6 143.03565 143.03565 7000 260.71523 260.71523 99.73332 99.73332 311.43042 311.43042 1099610.1 1099610.1 130.13226 130.13226 Loop time of 4.07456 on 1 procs for 1000 steps with 4000 atoms Performance: 21.205 ns/day, 1.132 hours/ns, 245.425 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5116 | 3.5116 | 3.5116 | 0.0 | 86.18 Neigh | 0.099738 | 0.099738 | 0.099738 | 0.0 | 2.45 Comm | 0.069095 | 0.069095 | 0.069095 | 0.0 | 1.70 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2983 | 0.2983 | 0.2983 | 0.0 | 7.32 Other | | 0.09578 | | | 2.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2326 ave 2326 max 2326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33094 ave 33094 max 33094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33094 Ave neighs/atom = 8.2735 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232338120911, Press = 149.418060367465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.848 | 3.848 | 3.848 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 260.71523 260.71523 99.73332 99.73332 311.43042 311.43042 1099610.1 1099610.1 130.13226 130.13226 8000 249.75253 249.75253 88.970336 88.970336 311.04406 311.04406 1284006.6 1284006.6 111.77409 111.77409 Loop time of 3.59119 on 1 procs for 1000 steps with 4000 atoms Performance: 24.059 ns/day, 0.998 hours/ns, 278.459 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8258 | 2.8258 | 2.8258 | 0.0 | 78.69 Neigh | 0.097152 | 0.097152 | 0.097152 | 0.0 | 2.71 Comm | 0.017683 | 0.017683 | 0.017683 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.57531 | 0.57531 | 0.57531 | 0.0 | 16.02 Other | | 0.0752 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2215 ave 2215 max 2215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28566 ave 28566 max 28566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28566 Ave neighs/atom = 7.1415 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.96766149731, Press = 138.970842251985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.86 | 3.86 | 3.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 249.75253 249.75253 88.970336 88.970336 311.04406 311.04406 1284006.6 1284006.6 111.77409 111.77409 9000 242.0296 242.0296 77.907295 77.907295 317.50574 317.50574 1493149.8 1493149.8 86.410086 86.410086 Loop time of 3.09039 on 1 procs for 1000 steps with 4000 atoms Performance: 27.958 ns/day, 0.858 hours/ns, 323.584 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4656 | 2.4656 | 2.4656 | 0.0 | 79.78 Neigh | 0.075015 | 0.075015 | 0.075015 | 0.0 | 2.43 Comm | 0.13134 | 0.13134 | 0.13134 | 0.0 | 4.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36307 | 0.36307 | 0.36307 | 0.0 | 11.75 Other | | 0.05532 | | | 1.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2099 ave 2099 max 2099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 6.2585 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.036737001494, Press = 128.714568102551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.872 | 3.872 | 3.872 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 242.0296 242.0296 77.907295 77.907295 317.50574 317.50574 1493149.8 1493149.8 86.410086 86.410086 10000 231.17834 231.17834 69.263216 69.263216 313.23579 313.23579 1736582.8 1736582.8 78.9367 78.9367 Loop time of 2.9677 on 1 procs for 1000 steps with 4000 atoms Performance: 29.113 ns/day, 0.824 hours/ns, 336.962 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3802 | 2.3802 | 2.3802 | 0.0 | 80.20 Neigh | 0.091377 | 0.091377 | 0.091377 | 0.0 | 3.08 Comm | 0.037147 | 0.037147 | 0.037147 | 0.0 | 1.25 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.40055 | 0.40055 | 0.40055 | 0.0 | 13.50 Other | | 0.05838 | | | 1.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1983 ave 1983 max 1983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22084 ave 22084 max 22084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22084 Ave neighs/atom = 5.521 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.127224473346, Press = 119.855376919779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.898 | 3.898 | 3.898 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 231.17834 231.17834 69.263216 69.263216 313.23579 313.23579 1736582.8 1736582.8 78.9367 78.9367 11000 221.58634 221.58634 60.637492 60.637492 311.36646 311.36646 2024834.9 2024834.9 66.368725 66.368725 Loop time of 2.92287 on 1 procs for 1000 steps with 4000 atoms Performance: 29.560 ns/day, 0.812 hours/ns, 342.129 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3904 | 2.3904 | 2.3904 | 0.0 | 81.78 Neigh | 0.092629 | 0.092629 | 0.092629 | 0.0 | 3.17 Comm | 0.036346 | 0.036346 | 0.036346 | 0.0 | 1.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34824 | 0.34824 | 0.34824 | 0.0 | 11.91 Other | | 0.05527 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1881 ave 1881 max 1881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19360 ave 19360 max 19360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19360 Ave neighs/atom = 4.84 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.060642658451, Press = 112.384549358647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.913 | 3.913 | 3.913 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 221.58634 221.58634 60.637492 60.637492 311.36646 311.36646 2024834.9 2024834.9 66.368725 66.368725 12000 215.77931 215.77931 52.530312 52.530312 315.81626 315.81626 2358279.2 2358279.2 61.960034 61.960034 Loop time of 2.85448 on 1 procs for 1000 steps with 4000 atoms Performance: 30.268 ns/day, 0.793 hours/ns, 350.327 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2354 | 2.2354 | 2.2354 | 0.0 | 78.31 Neigh | 0.082066 | 0.082066 | 0.082066 | 0.0 | 2.87 Comm | 0.035486 | 0.035486 | 0.035486 | 0.0 | 1.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4665 | 0.4665 | 0.4665 | 0.0 | 16.34 Other | | 0.03496 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1766 ave 1766 max 1766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16980 ave 16980 max 16980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16980 Ave neighs/atom = 4.245 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228395533853, Press = 105.521459765627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.944 | 3.944 | 3.944 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 215.77931 215.77931 52.530312 52.530312 315.81626 315.81626 2358279.2 2358279.2 61.960034 61.960034 13000 204.60295 204.60295 47.148238 47.148238 304.60681 304.60681 2755424.6 2755424.6 50.457006 50.457006 Loop time of 2.7703 on 1 procs for 1000 steps with 4000 atoms Performance: 31.188 ns/day, 0.770 hours/ns, 360.972 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1832 | 2.1832 | 2.1832 | 0.0 | 78.81 Neigh | 0.049464 | 0.049464 | 0.049464 | 0.0 | 1.79 Comm | 0.055131 | 0.055131 | 0.055131 | 0.0 | 1.99 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.42749 | 0.42749 | 0.42749 | 0.0 | 15.43 Other | | 0.05502 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1656 ave 1656 max 1656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 3.693 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.14049705977, Press = 99.4855222901291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.979 | 3.979 | 3.979 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 204.60295 204.60295 47.148238 47.148238 304.60681 304.60681 2755424.6 2755424.6 50.457006 50.457006 14000 203.12531 203.12531 42.809072 42.809072 310.14264 310.14264 3216159.1 3216159.1 44.932025 44.932025 Loop time of 2.58374 on 1 procs for 1000 steps with 4000 atoms Performance: 33.440 ns/day, 0.718 hours/ns, 387.036 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9538 | 1.9538 | 1.9538 | 0.0 | 75.62 Neigh | 0.12688 | 0.12688 | 0.12688 | 0.0 | 4.91 Comm | 0.013827 | 0.013827 | 0.013827 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43458 | 0.43458 | 0.43458 | 0.0 | 16.82 Other | | 0.05459 | | | 2.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1570 ave 1570 max 1570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13114 ave 13114 max 13114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13114 Ave neighs/atom = 3.2785 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.931770602947, Press = 93.8766867049639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.017 | 4.017 | 4.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 203.12531 203.12531 42.809072 42.809072 310.14264 310.14264 3216159.1 3216159.1 44.932025 44.932025 15000 199.6005 199.6005 37.518547 37.518547 313.55852 313.55852 3758269.3 3758269.3 38.745261 38.745261 Loop time of 2.22074 on 1 procs for 1000 steps with 4000 atoms Performance: 38.906 ns/day, 0.617 hours/ns, 450.300 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6794 | 1.6794 | 1.6794 | 0.0 | 75.62 Neigh | 0.069001 | 0.069001 | 0.069001 | 0.0 | 3.11 Comm | 0.033547 | 0.033547 | 0.033547 | 0.0 | 1.51 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.40446 | 0.40446 | 0.40446 | 0.0 | 18.21 Other | | 0.03435 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1494 ave 1494 max 1494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11404 ave 11404 max 11404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11404 Ave neighs/atom = 2.851 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.019262843598, Press = 88.7678619803022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.038 | 4.038 | 4.038 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 199.6005 199.6005 37.518547 37.518547 313.55852 313.55852 3758269.3 3758269.3 38.745261 38.745261 16000 196.59984 196.59984 33.698323 33.698323 315.14402 315.14402 4394157.7 4394157.7 33.956949 33.956949 Loop time of 2.38144 on 1 procs for 1000 steps with 4000 atoms Performance: 36.281 ns/day, 0.662 hours/ns, 419.914 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9109 | 1.9109 | 1.9109 | 0.0 | 80.24 Neigh | 0.089008 | 0.089008 | 0.089008 | 0.0 | 3.74 Comm | 0.073139 | 0.073139 | 0.073139 | 0.0 | 3.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29423 | 0.29423 | 0.29423 | 0.0 | 12.36 Other | | 0.01417 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1406 ave 1406 max 1406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10048 ave 10048 max 10048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10048 Ave neighs/atom = 2.512 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.96752449134, Press = 84.0633768168255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 196.59984 196.59984 33.698323 33.698323 315.14402 315.14402 4394157.7 4394157.7 33.956949 33.956949 17000 191.56271 191.56271 28.638117 28.638117 315.18868 315.18868 5139340.7 5139340.7 30.890266 30.890266 Loop time of 2.08743 on 1 procs for 1000 steps with 4000 atoms Performance: 41.391 ns/day, 0.580 hours/ns, 479.058 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5332 | 1.5332 | 1.5332 | 0.0 | 73.45 Neigh | 0.089724 | 0.089724 | 0.089724 | 0.0 | 4.30 Comm | 0.032876 | 0.032876 | 0.032876 | 0.0 | 1.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41701 | 0.41701 | 0.41701 | 0.0 | 19.98 Other | | 0.01455 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1343 ave 1343 max 1343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8746 ave 8746 max 8746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8746 Ave neighs/atom = 2.1865 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.975126880966, Press = 79.7261270331522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.157 | 4.157 | 4.157 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 191.56271 191.56271 28.638117 28.638117 315.18868 315.18868 5139340.7 5139340.7 30.890266 30.890266 18000 188.10468 188.10468 25.441654 25.441654 314.68265 314.68265 6018035.3 6018035.3 24.996225 24.996225 Loop time of 2.22194 on 1 procs for 1000 steps with 4000 atoms Performance: 38.885 ns/day, 0.617 hours/ns, 450.057 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6181 | 1.6181 | 1.6181 | 0.0 | 72.82 Neigh | 0.1499 | 0.1499 | 0.1499 | 0.0 | 6.75 Comm | 0.032264 | 0.032264 | 0.032264 | 0.0 | 1.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38765 | 0.38765 | 0.38765 | 0.0 | 17.45 Other | | 0.03402 | | | 1.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1290 ave 1290 max 1290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7446 ave 7446 max 7446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7446 Ave neighs/atom = 1.8615 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.0221882673, Press = 75.7394041841239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.212 | 4.212 | 4.212 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 188.10468 188.10468 25.441654 25.441654 314.68265 314.68265 6018035.3 6018035.3 24.996225 24.996225 19000 185.00101 185.00101 21.732547 21.732547 315.85391 315.85391 7052193.1 7052193.1 22.05279 22.05279 Loop time of 2.31588 on 1 procs for 1000 steps with 4000 atoms Performance: 37.308 ns/day, 0.643 hours/ns, 431.802 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6195 | 1.6195 | 1.6195 | 0.0 | 69.93 Neigh | 0.10996 | 0.10996 | 0.10996 | 0.0 | 4.75 Comm | 0.031834 | 0.031834 | 0.031834 | 0.0 | 1.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.54097 | 0.54097 | 0.54097 | 0.0 | 23.36 Other | | 0.01357 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1214 ave 1214 max 1214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6362 ave 6362 max 6362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6362 Ave neighs/atom = 1.5905 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.157583668739, Press = 72.0537268040077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.271 | 4.271 | 4.271 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 185.00101 185.00101 21.732547 21.732547 315.85391 315.85391 7052193.1 7052193.1 22.05279 22.05279 20000 180.88224 180.88224 19.560735 19.560735 312.08738 312.08738 8250748.1 8250748.1 18.788769 18.788769 Loop time of 2.00097 on 1 procs for 1000 steps with 4000 atoms Performance: 43.179 ns/day, 0.556 hours/ns, 499.759 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5993 | 1.5993 | 1.5993 | 0.0 | 79.93 Neigh | 0.068955 | 0.068955 | 0.068955 | 0.0 | 3.45 Comm | 0.011477 | 0.011477 | 0.011477 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30772 | 0.30772 | 0.30772 | 0.0 | 15.38 Other | | 0.01344 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5532 ave 5532 max 5532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5532 Ave neighs/atom = 1.383 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.111650835484, Press = 68.6148135908475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.369 | 4.369 | 4.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 180.88224 180.88224 19.560735 19.560735 312.08738 312.08738 8250748.1 8250748.1 18.788769 18.788769 21000 180.85883 180.85883 17.315506 17.315506 316.38566 316.38566 9671764 9671764 16.437818 16.437818 Loop time of 1.96148 on 1 procs for 1000 steps with 4000 atoms Performance: 44.048 ns/day, 0.545 hours/ns, 509.820 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3656 | 1.3656 | 1.3656 | 0.0 | 69.62 Neigh | 0.052071 | 0.052071 | 0.052071 | 0.0 | 2.65 Comm | 0.011562 | 0.011562 | 0.011562 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49818 | 0.49818 | 0.49818 | 0.0 | 25.40 Other | | 0.03407 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1096 ave 1096 max 1096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4840 ave 4840 max 4840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4840 Ave neighs/atom = 1.21 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.14632389665, Press = 65.4466919442548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.441 | 4.441 | 4.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 180.85883 180.85883 17.315506 17.315506 316.38566 316.38566 9671764 9671764 16.437818 16.437818 22000 171.85464 171.85464 15.47485 15.47485 302.52732 302.52732 11326405 11326405 13.01369 13.01369 Loop time of 1.96441 on 1 procs for 1000 steps with 4000 atoms Performance: 43.983 ns/day, 0.546 hours/ns, 509.059 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3896 | 1.3896 | 1.3896 | 0.0 | 70.74 Neigh | 0.073114 | 0.073114 | 0.073114 | 0.0 | 3.72 Comm | 0.011039 | 0.011039 | 0.011039 | 0.0 | 0.56 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43681 | 0.43681 | 0.43681 | 0.0 | 22.24 Other | | 0.05385 | | | 2.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1038 ave 1038 max 1038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4276 Ave neighs/atom = 1.069 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.145727226743, Press = 62.4945828343974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.559 | 4.559 | 4.559 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 171.85464 171.85464 15.47485 15.47485 302.52732 302.52732 11326405 11326405 13.01369 13.01369 23000 171.36698 171.36698 13.775114 13.775114 304.87215 304.87215 13265898 13265898 11.539978 11.539978 Loop time of 2.11039 on 1 procs for 1000 steps with 4000 atoms Performance: 40.940 ns/day, 0.586 hours/ns, 473.845 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5374 | 1.5374 | 1.5374 | 0.0 | 72.85 Neigh | 0.11511 | 0.11511 | 0.11511 | 0.0 | 5.45 Comm | 0.030365 | 0.030365 | 0.030365 | 0.0 | 1.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35414 | 0.35414 | 0.35414 | 0.0 | 16.78 Other | | 0.07335 | | | 3.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 969 ave 969 max 969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3744 Ave neighs/atom = 0.936 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.06069634818, Press = 59.7526952571259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.689 | 4.689 | 4.689 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 171.36698 171.36698 13.775114 13.775114 304.87215 304.87215 13265898 13265898 11.539978 11.539978 24000 175.89192 175.89192 12.448959 12.448959 316.19149 316.19149 15534672 15534672 10.158487 10.158487 Loop time of 1.76236 on 1 procs for 1000 steps with 4000 atoms Performance: 49.025 ns/day, 0.490 hours/ns, 567.423 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2311 | 1.2311 | 1.2311 | 0.0 | 69.86 Neigh | 0.095272 | 0.095272 | 0.095272 | 0.0 | 5.41 Comm | 0.0099933 | 0.0099933 | 0.0099933 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3729 | 0.3729 | 0.3729 | 0.0 | 21.16 Other | | 0.05305 | | | 3.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 925 ave 925 max 925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3256 ave 3256 max 3256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3256 Ave neighs/atom = 0.814 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.077478581191, Press = 57.2020963796512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.831 | 4.831 | 4.831 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 175.89192 175.89192 12.448959 12.448959 316.19149 316.19149 15534672 15534672 10.158487 10.158487 25000 173.61844 173.61844 11.36876 11.36876 313.883 313.883 18186360 18186360 8.8394649 8.8394649 Loop time of 2.10314 on 1 procs for 1000 steps with 4000 atoms Performance: 41.082 ns/day, 0.584 hours/ns, 475.481 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3436 | 1.3436 | 1.3436 | 0.0 | 63.88 Neigh | 0.097971 | 0.097971 | 0.097971 | 0.0 | 4.66 Comm | 0.010033 | 0.010033 | 0.010033 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.58779 | 0.58779 | 0.58779 | 0.0 | 27.95 Other | | 0.06374 | | | 3.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 879 ave 879 max 879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2966 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2966 Ave neighs/atom = 0.7415 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.073086821278, Press = 54.8248282375457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.043 | 5.043 | 5.043 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 173.61844 173.61844 11.36876 11.36876 313.883 313.883 18186360 18186360 8.8394649 8.8394649 26000 171.93738 171.93738 10.533098 10.533098 312.24754 312.24754 21268796 21268796 7.3511163 7.3511163 Loop time of 1.9256 on 1 procs for 1000 steps with 4000 atoms Performance: 44.869 ns/day, 0.535 hours/ns, 519.320 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2275 | 1.2275 | 1.2275 | 0.0 | 63.75 Neigh | 0.11986 | 0.11986 | 0.11986 | 0.0 | 6.22 Comm | 0.0095987 | 0.0095987 | 0.0095987 | 0.0 | 0.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51527 | 0.51527 | 0.51527 | 0.0 | 26.76 Other | | 0.05334 | | | 2.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2644 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2644 Ave neighs/atom = 0.661 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.089570045181, Press = 52.6064646959712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.219 | 5.219 | 5.219 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 171.93738 171.93738 10.533098 10.533098 312.24754 312.24754 21268796 21268796 7.3511163 7.3511163 27000 173.45976 173.45976 9.7133246 9.7133246 316.77859 316.77859 24901498 24901498 6.5431535 6.5431535 Loop time of 1.97934 on 1 procs for 1000 steps with 4000 atoms Performance: 43.651 ns/day, 0.550 hours/ns, 505.219 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3531 | 1.3531 | 1.3531 | 0.0 | 68.36 Neigh | 0.15953 | 0.15953 | 0.15953 | 0.0 | 8.06 Comm | 0.079341 | 0.079341 | 0.079341 | 0.0 | 4.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.35407 | 0.35407 | 0.35407 | 0.0 | 17.89 Other | | 0.03321 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 786 ave 786 max 786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2338 ave 2338 max 2338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2338 Ave neighs/atom = 0.5845 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.0909056714, Press = 50.5406831288338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.476 | 5.476 | 5.476 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 173.45976 173.45976 9.7133246 9.7133246 316.77859 316.77859 24901498 24901498 6.5431535 6.5431535 28000 170.15641 170.15641 8.5157257 8.5157257 312.70487 312.70487 29122731 29122731 5.4351009 5.4351009 Loop time of 1.60686 on 1 procs for 1000 steps with 4000 atoms Performance: 53.769 ns/day, 0.446 hours/ns, 622.331 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0044 | 1.0044 | 1.0044 | 0.0 | 62.50 Neigh | 0.1058 | 0.1058 | 0.1058 | 0.0 | 6.58 Comm | 0.0091341 | 0.0091341 | 0.0091341 | 0.0 | 0.57 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45442 | 0.45442 | 0.45442 | 0.0 | 28.28 Other | | 0.03311 | | | 2.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 732 ave 732 max 732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2058 ave 2058 max 2058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2058 Ave neighs/atom = 0.5145 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.086492107253, Press = 48.6083354233544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.762 | 5.762 | 5.762 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 170.15641 170.15641 8.5157257 8.5157257 312.70487 312.70487 29122731 29122731 5.4351009 5.4351009 29000 168.46121 168.46121 7.6280014 7.6280014 311.14275 311.14275 34060364 34060364 4.6835783 4.6835783 Loop time of 1.42347 on 1 procs for 1000 steps with 4000 atoms Performance: 60.697 ns/day, 0.395 hours/ns, 702.509 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95375 | 0.95375 | 0.95375 | 0.0 | 67.00 Neigh | 0.13147 | 0.13147 | 0.13147 | 0.0 | 9.24 Comm | 0.0089138 | 0.0089138 | 0.0089138 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31656 | 0.31656 | 0.31656 | 0.0 | 22.24 Other | | 0.01275 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1830 ave 1830 max 1830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1830 Ave neighs/atom = 0.4575 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.109334723199, Press = 46.8015578415811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.077 | 6.077 | 6.077 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 168.46121 168.46121 7.6280014 7.6280014 311.14275 311.14275 34060364 34060364 4.6835783 4.6835783 30000 169.0985 169.0985 6.8390392 6.8390392 313.90193 313.90193 39845575 39845575 4.1098843 4.1098843 Loop time of 1.9696 on 1 procs for 1000 steps with 4000 atoms Performance: 43.867 ns/day, 0.547 hours/ns, 507.718 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2367 | 1.2367 | 1.2367 | 0.0 | 62.79 Neigh | 0.19352 | 0.19352 | 0.19352 | 0.0 | 9.83 Comm | 0.028696 | 0.028696 | 0.028696 | 0.0 | 1.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49751 | 0.49751 | 0.49751 | 0.0 | 25.26 Other | | 0.01319 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 647 ave 647 max 647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1650 ave 1650 max 1650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1650 Ave neighs/atom = 0.4125 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.109746014449, Press = 45.1110052389517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.516 | 6.516 | 6.516 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 169.0985 169.0985 6.8390392 6.8390392 313.90193 313.90193 39845575 39845575 4.1098843 4.1098843 31000 168.24958 168.24958 6.0581918 6.0581918 313.77023 313.77023 46601388 46601388 3.4920554 3.4920554 Loop time of 1.722 on 1 procs for 1000 steps with 4000 atoms Performance: 50.174 ns/day, 0.478 hours/ns, 580.720 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0288 | 1.0288 | 1.0288 | 0.0 | 59.74 Neigh | 0.19722 | 0.19722 | 0.19722 | 0.0 | 11.45 Comm | 0.02843 | 0.02843 | 0.02843 | 0.0 | 1.65 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45496 | 0.45496 | 0.45496 | 0.0 | 26.42 Other | | 0.01256 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 619 ave 619 max 619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1420 Ave neighs/atom = 0.355 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.090878648907, Press = 43.5257201484763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.803 | 6.803 | 6.803 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 168.24958 168.24958 6.0581918 6.0581918 313.77023 313.77023 46601388 46601388 3.4920554 3.4920554 32000 167.8804 167.8804 5.5058606 5.5058606 314.12456 314.12456 54538520 54538520 3.0259805 3.0259805 Loop time of 1.4467 on 1 procs for 1000 steps with 4000 atoms Performance: 59.722 ns/day, 0.402 hours/ns, 691.229 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88784 | 0.88784 | 0.88784 | 0.0 | 61.37 Neigh | 0.20521 | 0.20521 | 0.20521 | 0.0 | 14.18 Comm | 0.027992 | 0.027992 | 0.027992 | 0.0 | 1.93 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.27337 | 0.27337 | 0.27337 | 0.0 | 18.90 Other | | 0.05225 | | | 3.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 593 ave 593 max 593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1288 Ave neighs/atom = 0.322 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.106618946511, Press = 42.03867147902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.325 | 7.325 | 7.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 167.8804 167.8804 5.5058606 5.5058606 314.12456 314.12456 54538520 54538520 3.0259805 3.0259805 33000 165.45037 165.45037 4.8292291 4.8292291 310.7325 310.7325 63814421 63814421 2.529951 2.529951 Loop time of 1.83163 on 1 procs for 1000 steps with 4000 atoms Performance: 47.171 ns/day, 0.509 hours/ns, 545.961 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2258 | 1.2258 | 1.2258 | 0.0 | 66.92 Neigh | 0.18494 | 0.18494 | 0.18494 | 0.0 | 10.10 Comm | 0.050085 | 0.050085 | 0.050085 | 0.0 | 2.73 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3382 | 0.3382 | 0.3382 | 0.0 | 18.46 Other | | 0.03257 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 555 ave 555 max 555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1134 ave 1134 max 1134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134 Ave neighs/atom = 0.2835 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.114253589975, Press = 40.640973361915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.026 | 8.026 | 8.026 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 165.45037 165.45037 4.8292291 4.8292291 310.7325 310.7325 63814421 63814421 2.529951 2.529951 34000 168.49542 168.49542 4.4300869 4.4300869 317.3955 317.3955 74688712 74688712 2.220302 2.220302 Loop time of 1.88487 on 1 procs for 1000 steps with 4000 atoms Performance: 45.839 ns/day, 0.524 hours/ns, 530.541 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0863 | 1.0863 | 1.0863 | 0.0 | 57.63 Neigh | 0.32173 | 0.32173 | 0.32173 | 0.0 | 17.07 Comm | 0.035518 | 0.035518 | 0.035518 | 0.0 | 1.88 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38884 | 0.38884 | 0.38884 | 0.0 | 20.63 Other | | 0.05245 | | | 2.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 990 ave 990 max 990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 990 Ave neighs/atom = 0.2475 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.136668371797, Press = 39.3261339744293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.54 | 8.54 | 8.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 168.49542 168.49542 4.4300869 4.4300869 317.3955 317.3955 74688712 74688712 2.220302 2.220302 35000 163.32929 163.32929 4.0814448 4.0814448 308.07575 308.07575 87347191 87347191 1.8631263 1.8631263 Loop time of 1.56423 on 1 procs for 1000 steps with 4000 atoms Performance: 55.235 ns/day, 0.435 hours/ns, 639.291 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90556 | 0.90556 | 0.90556 | 0.0 | 57.89 Neigh | 0.23252 | 0.23252 | 0.23252 | 0.0 | 14.86 Comm | 0.02798 | 0.02798 | 0.02798 | 0.0 | 1.79 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.38564 | 0.38564 | 0.38564 | 0.0 | 24.65 Other | | 0.01251 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 514 ave 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 886 ave 886 max 886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 886 Ave neighs/atom = 0.2215 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.106775399498, Press = 38.086799112821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.536 | 9.536 | 9.536 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 163.32929 163.32929 4.0814448 4.0814448 308.07575 308.07575 87347191 87347191 1.8631263 1.8631263 36000 165.23502 165.23502 3.6162068 3.6162068 312.66255 312.66255 1.0215001e+08 1.0215001e+08 1.6177694 1.6177694 Loop time of 1.88909 on 1 procs for 1000 steps with 4000 atoms Performance: 45.736 ns/day, 0.525 hours/ns, 529.355 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95554 | 0.95554 | 0.95554 | 0.0 | 50.58 Neigh | 0.32138 | 0.32138 | 0.32138 | 0.0 | 17.01 Comm | 0.007622 | 0.007622 | 0.007622 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.59282 | 0.59282 | 0.59282 | 0.0 | 31.38 Other | | 0.0117 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788 ave 788 max 788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788 Ave neighs/atom = 0.197 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.067755282817, Press = 36.9180295097865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 165.23502 165.23502 3.6162068 3.6162068 312.66255 312.66255 1.0215001e+08 1.0215001e+08 1.6177694 1.6177694 37000 165.46218 165.46218 3.0928776 3.0928776 314.11443 314.11443 1.1952935e+08 1.1952935e+08 1.3945858 1.3945858 Loop time of 1.94153 on 1 procs for 1000 steps with 4000 atoms Performance: 44.501 ns/day, 0.539 hours/ns, 515.057 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0559 | 1.0559 | 1.0559 | 0.0 | 54.38 Neigh | 0.36655 | 0.36655 | 0.36655 | 0.0 | 18.88 Comm | 0.027805 | 0.027805 | 0.027805 | 0.0 | 1.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47929 | 0.47929 | 0.47929 | 0.0 | 24.69 Other | | 0.01199 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676 Ave neighs/atom = 0.169 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.041650745109, Press = 35.8146148034595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.37 | 11.37 | 11.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 165.46218 165.46218 3.0928776 3.0928776 314.11443 314.11443 1.1952935e+08 1.1952935e+08 1.3945858 1.3945858 38000 165.24274 165.24274 2.6354265 2.6354265 314.57487 314.57487 1.3989397e+08 1.3989397e+08 1.2050431 1.2050431 Loop time of 1.47841 on 1 procs for 1000 steps with 4000 atoms Performance: 58.441 ns/day, 0.411 hours/ns, 676.402 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83315 | 0.83315 | 0.83315 | 0.0 | 56.35 Neigh | 0.30145 | 0.30145 | 0.30145 | 0.0 | 20.39 Comm | 0.027677 | 0.027677 | 0.027677 | 0.0 | 1.87 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29442 | 0.29442 | 0.29442 | 0.0 | 19.91 Other | | 0.02168 | | | 1.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 436 ave 436 max 436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618 ave 618 max 618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618 Ave neighs/atom = 0.1545 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.025668162732, Press = 34.7715104378848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 165.24274 165.24274 2.6354265 2.6354265 314.57487 314.57487 1.3989397e+08 1.3989397e+08 1.2050431 1.2050431 39000 166.82864 166.82864 2.3504884 2.3504884 318.19414 318.19414 1.6385936e+08 1.6385936e+08 1.0420913 1.0420913 Loop time of 1.59512 on 1 procs for 1000 steps with 4000 atoms Performance: 54.165 ns/day, 0.443 hours/ns, 626.910 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80102 | 0.80102 | 0.80102 | 0.0 | 50.22 Neigh | 0.39648 | 0.39648 | 0.39648 | 0.0 | 24.86 Comm | 0.027393 | 0.027393 | 0.027393 | 0.0 | 1.72 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3591 | 0.3591 | 0.3591 | 0.0 | 22.51 Other | | 0.0111 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 405 ave 405 max 405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514 ave 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514 Ave neighs/atom = 0.1285 Neighbor list builds = 48 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.023755627992, Press = 33.7844412338748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.98 | 13.98 | 13.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 166.82864 166.82864 2.3504884 2.3504884 318.19414 318.19414 1.6385936e+08 1.6385936e+08 1.0420913 1.0420913 40000 158.49868 158.49868 2.0274688 2.0274688 302.70417 302.70417 1.9178083e+08 1.9178083e+08 0.84212769 0.84212769 Loop time of 1.77332 on 1 procs for 1000 steps with 4000 atoms Performance: 48.722 ns/day, 0.493 hours/ns, 563.914 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8824 | 0.8824 | 0.8824 | 0.0 | 49.76 Neigh | 0.47631 | 0.47631 | 0.47631 | 0.0 | 26.86 Comm | 0.052332 | 0.052332 | 0.052332 | 0.0 | 2.95 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3312 | 0.3312 | 0.3312 | 0.0 | 18.68 Other | | 0.03105 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 377 ave 377 max 377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 438 ave 438 max 438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 438 Ave neighs/atom = 0.1095 Neighbor list builds = 50 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.000099392566, Press = 32.8488682393031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.61 | 15.61 | 15.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 158.49868 158.49868 2.0274688 2.0274688 302.70417 302.70417 1.9178083e+08 1.9178083e+08 0.84212769 0.84212769 41000 163.83614 163.83614 1.7833214 1.7833214 313.50217 313.50217 2.2449456e+08 2.2449456e+08 0.75612396 0.75612396 Loop time of 2.08484 on 1 procs for 1000 steps with 4000 atoms Performance: 41.442 ns/day, 0.579 hours/ns, 479.654 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.014 | 1.014 | 1.014 | 0.0 | 48.64 Neigh | 0.57856 | 0.57856 | 0.57856 | 0.0 | 27.75 Comm | 0.047208 | 0.047208 | 0.047208 | 0.0 | 2.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41394 | 0.41394 | 0.41394 | 0.0 | 19.85 Other | | 0.03107 | | | 1.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 354 ave 354 max 354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378 ave 378 max 378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378 Ave neighs/atom = 0.0945 Neighbor list builds = 52 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.980053091831, Press = 31.9614714496815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 17.67 | 17.67 | 17.67 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 163.83614 163.83614 1.7833214 1.7833214 313.50217 313.50217 2.2449456e+08 2.2449456e+08 0.75612396 0.75612396 42000 163.55571 163.55571 1.4792016 1.4792016 313.548 313.548 2.6279696e+08 2.6279696e+08 0.6460804 0.6460804 Loop time of 2.26832 on 1 procs for 1000 steps with 4000 atoms Performance: 38.090 ns/day, 0.630 hours/ns, 440.854 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0323 | 1.0323 | 1.0323 | 0.0 | 45.51 Neigh | 0.73923 | 0.73923 | 0.73923 | 0.0 | 32.59 Comm | 0.0072165 | 0.0072165 | 0.0072165 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45864 | 0.45864 | 0.45864 | 0.0 | 20.22 Other | | 0.03095 | | | 1.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 331 ave 331 max 331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318 Ave neighs/atom = 0.0795 Neighbor list builds = 55 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.97142276734, Press = 31.1187499138283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 19.95 | 19.95 | 19.95 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 163.55571 163.55571 1.4792016 1.4792016 313.548 313.548 2.6279696e+08 2.6279696e+08 0.6460804 0.6460804 43000 165.53541 165.53541 1.3184477 1.3184477 317.68884 317.68884 3.0762379e+08 3.0762379e+08 0.56023214 0.56023214 Loop time of 2.21541 on 1 procs for 1000 steps with 4000 atoms Performance: 39.000 ns/day, 0.615 hours/ns, 451.384 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93423 | 0.93423 | 0.93423 | 0.0 | 42.17 Neigh | 0.84956 | 0.84956 | 0.84956 | 0.0 | 38.35 Comm | 0.047326 | 0.047326 | 0.047326 | 0.0 | 2.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31342 | 0.31342 | 0.31342 | 0.0 | 14.15 Other | | 0.07085 | | | 3.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 315 ave 315 max 315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264 Ave neighs/atom = 0.066 Neighbor list builds = 58 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 307623791.016188 A^3 has become larger than 293580252.629225 A^3. Aborting calculation. Total wall time: 0:01:54