# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.032082033157349*${_u_distance} variable latticeconst_converted equal 4.032082033157349*1 lattice fcc ${latticeconst_converted} lattice fcc 4.03208203315735 Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000363827 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65552.3216944234 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3216944234/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3216944234/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3216944234/(1*1*${_u_distance}) variable V0_metal equal 65552.3216944234/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65552.3216944234*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65552.3216944234 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13309.144 -13309.144 -13440 -13440 253.15 253.15 65552.322 65552.322 2132.1486 2132.1486 1000 -13172.174 -13172.174 -13311.732 -13311.732 269.98406 269.98406 66372.884 66372.884 -73.638747 -73.638747 Loop time of 29.9008 on 1 procs for 1000 steps with 4000 atoms Performance: 2.890 ns/day, 8.306 hours/ns, 33.444 timesteps/s 28.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.051 | 29.051 | 29.051 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089795 | 0.089795 | 0.089795 | 0.0 | 0.30 Output | 0.030102 | 0.030102 | 0.030102 | 0.0 | 0.10 Modify | 0.66764 | 0.66764 | 0.66764 | 0.0 | 2.23 Other | | 0.06255 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13172.174 -13172.174 -13311.732 -13311.732 269.98406 269.98406 66372.884 66372.884 -73.638747 -73.638747 2000 -13179.959 -13179.959 -13309.769 -13309.769 251.12762 251.12762 66381.481 66381.481 -434.21814 -434.21814 Loop time of 34.0599 on 1 procs for 1000 steps with 4000 atoms Performance: 2.537 ns/day, 9.461 hours/ns, 29.360 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.155 | 33.155 | 33.155 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15946 | 0.15946 | 0.15946 | 0.0 | 0.47 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.69503 | 0.69503 | 0.69503 | 0.0 | 2.04 Other | | 0.04996 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428714 ave 428714 max 428714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428714 Ave neighs/atom = 107.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13179.959 -13179.959 -13309.769 -13309.769 251.12762 251.12762 66381.481 66381.481 -434.21814 -434.21814 3000 -13179.524 -13179.524 -13310.922 -13310.922 254.19891 254.19891 66339.119 66339.119 -52.874437 -52.874437 Loop time of 33.6277 on 1 procs for 1000 steps with 4000 atoms Performance: 2.569 ns/day, 9.341 hours/ns, 29.737 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.718 | 32.718 | 32.718 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068518 | 0.068518 | 0.068518 | 0.0 | 0.20 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.76164 | 0.76164 | 0.76164 | 0.0 | 2.26 Other | | 0.07981 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428492 ave 428492 max 428492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428492 Ave neighs/atom = 107.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13179.524 -13179.524 -13310.922 -13310.922 254.19891 254.19891 66339.119 66339.119 -52.874437 -52.874437 4000 -13176.075 -13176.075 -13307.586 -13307.586 254.41656 254.41656 66290.763 66290.763 816.0948 816.0948 Loop time of 34.2727 on 1 procs for 1000 steps with 4000 atoms Performance: 2.521 ns/day, 9.520 hours/ns, 29.178 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.147 | 33.147 | 33.147 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24932 | 0.24932 | 0.24932 | 0.0 | 0.73 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.73603 | 0.73603 | 0.73603 | 0.0 | 2.15 Other | | 0.1401 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429762 ave 429762 max 429762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429762 Ave neighs/atom = 107.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13176.075 -13176.075 -13307.586 -13307.586 254.41656 254.41656 66290.763 66290.763 816.0948 816.0948 5000 -13181.424 -13181.424 -13310.608 -13310.608 249.91485 249.91485 66393.409 66393.409 -642.91264 -642.91264 Loop time of 33.579 on 1 procs for 1000 steps with 4000 atoms Performance: 2.573 ns/day, 9.327 hours/ns, 29.781 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.68 | 32.68 | 32.68 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17889 | 0.17889 | 0.17889 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.64031 | 0.64031 | 0.64031 | 0.0 | 1.91 Other | | 0.07932 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430634 ave 430634 max 430634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430634 Ave neighs/atom = 107.659 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 250.924378614057, Press = 543.441524639488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13181.424 -13181.424 -13310.608 -13310.608 249.91485 249.91485 66393.409 66393.409 -642.91264 -642.91264 6000 -13176.316 -13176.316 -13308.897 -13308.897 256.48681 256.48681 66400.62 66400.62 -597.98094 -597.98094 Loop time of 33.6813 on 1 procs for 1000 steps with 4000 atoms Performance: 2.565 ns/day, 9.356 hours/ns, 29.690 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.677 | 32.677 | 32.677 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27905 | 0.27905 | 0.27905 | 0.0 | 0.83 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.61613 | 0.61613 | 0.61613 | 0.0 | 1.83 Other | | 0.1095 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428288 ave 428288 max 428288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428288 Ave neighs/atom = 107.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.028754351127, Press = 5.07168008470808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13176.316 -13176.316 -13308.897 -13308.897 256.48681 256.48681 66400.62 66400.62 -597.98094 -597.98094 7000 -13179.976 -13179.976 -13310.497 -13310.497 252.50257 252.50257 66267.906 66267.906 897.0824 897.0824 Loop time of 33.931 on 1 procs for 1000 steps with 4000 atoms Performance: 2.546 ns/day, 9.425 hours/ns, 29.472 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.985 | 32.985 | 32.985 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24924 | 0.24924 | 0.24924 | 0.0 | 0.73 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.64737 | 0.64737 | 0.64737 | 0.0 | 1.91 Other | | 0.04981 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428230 ave 428230 max 428230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428230 Ave neighs/atom = 107.058 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.965270568188, Press = 13.4002354388537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13179.976 -13179.976 -13310.497 -13310.497 252.50257 252.50257 66267.906 66267.906 897.0824 897.0824 8000 -13178.878 -13178.878 -13309.491 -13309.491 252.68041 252.68041 66347.985 66347.985 59.788032 59.788032 Loop time of 33.5347 on 1 procs for 1000 steps with 4000 atoms Performance: 2.576 ns/day, 9.315 hours/ns, 29.820 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.518 | 32.518 | 32.518 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2494 | 0.2494 | 0.2494 | 0.0 | 0.74 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.63735 | 0.63735 | 0.63735 | 0.0 | 1.90 Other | | 0.1298 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430982 ave 430982 max 430982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430982 Ave neighs/atom = 107.746 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.076871407931, Press = 14.7817787318994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13178.878 -13178.878 -13309.491 -13309.491 252.68041 252.68041 66347.985 66347.985 59.788032 59.788032 9000 -13176.659 -13176.659 -13308.991 -13308.991 256.0059 256.0059 66399.604 66399.604 -474.09112 -474.09112 Loop time of 32.7021 on 1 procs for 1000 steps with 4000 atoms Performance: 2.642 ns/day, 9.084 hours/ns, 30.579 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.872 | 31.872 | 31.872 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099317 | 0.099317 | 0.099317 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.7108 | 0.7108 | 0.7108 | 0.0 | 2.17 Other | | 0.01962 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429392 ave 429392 max 429392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429392 Ave neighs/atom = 107.348 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.853463640007, Press = 7.62113147793778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13176.659 -13176.659 -13308.991 -13308.991 256.0059 256.0059 66399.604 66399.604 -474.09112 -474.09112 10000 -13180.566 -13180.566 -13309.752 -13309.752 249.91787 249.91787 66328.929 66328.929 200.39508 200.39508 Loop time of 30.8449 on 1 procs for 1000 steps with 4000 atoms Performance: 2.801 ns/day, 8.568 hours/ns, 32.420 timesteps/s 27.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.837 | 29.837 | 29.837 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089115 | 0.089115 | 0.089115 | 0.0 | 0.29 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.81037 | 0.81037 | 0.81037 | 0.0 | 2.63 Other | | 0.1086 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428460 ave 428460 max 428460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428460 Ave neighs/atom = 107.115 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.838914413278, Press = 4.13013792316879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13180.566 -13180.566 -13309.752 -13309.752 249.91787 249.91787 66328.929 66328.929 200.39508 200.39508 11000 -13174.898 -13174.898 -13310.182 -13310.182 261.71553 261.71553 66336.367 66336.367 233.89373 233.89373 Loop time of 32.447 on 1 procs for 1000 steps with 4000 atoms Performance: 2.663 ns/day, 9.013 hours/ns, 30.820 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.576 | 31.576 | 31.576 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10899 | 0.10899 | 0.10899 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.57249 | 0.57249 | 0.57249 | 0.0 | 1.76 Other | | 0.1899 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429806 ave 429806 max 429806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429806 Ave neighs/atom = 107.451 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.972086516626, Press = 6.95175066162361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13174.898 -13174.898 -13310.182 -13310.182 261.71553 261.71553 66336.367 66336.367 233.89373 233.89373 12000 -13178.691 -13178.691 -13308.177 -13308.177 250.49937 250.49937 66350.522 66350.522 6.4116617 6.4116617 Loop time of 33.9326 on 1 procs for 1000 steps with 4000 atoms Performance: 2.546 ns/day, 9.426 hours/ns, 29.470 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.001 | 33.001 | 33.001 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18025 | 0.18025 | 0.18025 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.70075 | 0.70075 | 0.70075 | 0.0 | 2.07 Other | | 0.05091 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429806 ave 429806 max 429806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429806 Ave neighs/atom = 107.451 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.933260728877, Press = 4.84779604517873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13178.691 -13178.691 -13308.177 -13308.177 250.49937 250.49937 66350.522 66350.522 6.4116617 6.4116617 13000 -13181.116 -13181.116 -13311.385 -13311.385 252.01573 252.01573 66351.146 66351.146 -140.5005 -140.5005 Loop time of 33.1704 on 1 procs for 1000 steps with 4000 atoms Performance: 2.605 ns/day, 9.214 hours/ns, 30.147 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.187 | 32.187 | 32.187 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14894 | 0.14894 | 0.14894 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.76529 | 0.76529 | 0.76529 | 0.0 | 2.31 Other | | 0.06951 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429254 ave 429254 max 429254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429254 Ave neighs/atom = 107.314 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.932601423212, Press = 1.24890093623803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13181.116 -13181.116 -13311.385 -13311.385 252.01573 252.01573 66351.146 66351.146 -140.5005 -140.5005 14000 -13177.599 -13177.599 -13309.868 -13309.868 255.88337 255.88337 66270.753 66270.753 921.70638 921.70638 Loop time of 33.6075 on 1 procs for 1000 steps with 4000 atoms Performance: 2.571 ns/day, 9.335 hours/ns, 29.755 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.94 | 32.94 | 32.94 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069175 | 0.069175 | 0.069175 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54801 | 0.54801 | 0.54801 | 0.0 | 1.63 Other | | 0.04991 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429276 ave 429276 max 429276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429276 Ave neighs/atom = 107.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.804048792762, Press = 4.17178356273511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13177.599 -13177.599 -13309.868 -13309.868 255.88337 255.88337 66270.753 66270.753 921.70638 921.70638 15000 -13179.618 -13179.618 -13309.805 -13309.805 251.85474 251.85474 66370.475 66370.475 -258.82774 -258.82774 Loop time of 32.9899 on 1 procs for 1000 steps with 4000 atoms Performance: 2.619 ns/day, 9.164 hours/ns, 30.312 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.083 | 32.083 | 32.083 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23923 | 0.23923 | 0.23923 | 0.0 | 0.73 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52745 | 0.52745 | 0.52745 | 0.0 | 1.60 Other | | 0.1397 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430956 ave 430956 max 430956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430956 Ave neighs/atom = 107.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.811239394607, Press = 7.13007147520298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13179.618 -13179.618 -13309.805 -13309.805 251.85474 251.85474 66370.475 66370.475 -258.82774 -258.82774 16000 -13176.372 -13176.372 -13307.312 -13307.312 253.31185 253.31185 66427.755 66427.755 -832.58349 -832.58349 Loop time of 32.9489 on 1 procs for 1000 steps with 4000 atoms Performance: 2.622 ns/day, 9.152 hours/ns, 30.350 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.182 | 32.182 | 32.182 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098878 | 0.098878 | 0.098878 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.64827 | 0.64827 | 0.64827 | 0.0 | 1.97 Other | | 0.01969 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428924 ave 428924 max 428924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428924 Ave neighs/atom = 107.231 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.809383995332, Press = 1.32541006661362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13176.372 -13176.372 -13307.312 -13307.312 253.31185 253.31185 66427.755 66427.755 -832.58349 -832.58349 17000 -13176.601 -13176.601 -13309.981 -13309.981 258.03136 258.03136 66317.178 66317.178 424.37705 424.37705 Loop time of 33.3736 on 1 procs for 1000 steps with 4000 atoms Performance: 2.589 ns/day, 9.270 hours/ns, 29.964 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.336 | 32.336 | 32.336 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21943 | 0.21943 | 0.21943 | 0.0 | 0.66 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.70782 | 0.70782 | 0.70782 | 0.0 | 2.12 Other | | 0.11 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427268 ave 427268 max 427268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427268 Ave neighs/atom = 106.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.654871396159, Press = 1.37855285272241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13176.601 -13176.601 -13309.981 -13309.981 258.03136 258.03136 66317.178 66317.178 424.37705 424.37705 18000 -13177.686 -13177.686 -13308.495 -13308.495 253.05752 253.05752 66346.155 66346.155 41.872618 41.872618 Loop time of 33.98 on 1 procs for 1000 steps with 4000 atoms Performance: 2.543 ns/day, 9.439 hours/ns, 29.429 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.175 | 33.175 | 33.175 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099097 | 0.099097 | 0.099097 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.59573 | 0.59573 | 0.59573 | 0.0 | 1.75 Other | | 0.11 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430110 ave 430110 max 430110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430110 Ave neighs/atom = 107.528 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.726708237832, Press = 3.19867108608788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13177.686 -13177.686 -13308.495 -13308.495 253.05752 253.05752 66346.155 66346.155 41.872618 41.872618 19000 -13182.208 -13182.208 -13312.133 -13312.133 251.34939 251.34939 66405.565 66405.565 -938.39938 -938.39938 Loop time of 32.48 on 1 procs for 1000 steps with 4000 atoms Performance: 2.660 ns/day, 9.022 hours/ns, 30.788 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.583 | 31.583 | 31.583 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12888 | 0.12888 | 0.12888 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.74879 | 0.74879 | 0.74879 | 0.0 | 2.31 Other | | 0.01963 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429426 ave 429426 max 429426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429426 Ave neighs/atom = 107.356 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.71727419684, Press = 1.90223183941145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13182.208 -13182.208 -13312.133 -13312.133 251.34939 251.34939 66405.565 66405.565 -938.39938 -938.39938 20000 -13179.62 -13179.62 -13309.627 -13309.627 251.50768 251.50768 66342.358 66342.358 58.753752 58.753752 Loop time of 30.7283 on 1 procs for 1000 steps with 4000 atoms Performance: 2.812 ns/day, 8.536 hours/ns, 32.543 timesteps/s 27.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.778 | 29.778 | 29.778 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13877 | 0.13877 | 0.13877 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.65364 | 0.65364 | 0.65364 | 0.0 | 2.13 Other | | 0.1577 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428244 ave 428244 max 428244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428244 Ave neighs/atom = 107.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.707864011121, Press = -1.12062053017655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13179.62 -13179.62 -13309.627 -13309.627 251.50768 251.50768 66342.358 66342.358 58.753752 58.753752 21000 -13178.918 -13178.918 -13312.044 -13312.044 257.54104 257.54104 66245.754 66245.754 1082.4071 1082.4071 Loop time of 31.2472 on 1 procs for 1000 steps with 4000 atoms Performance: 2.765 ns/day, 8.680 hours/ns, 32.003 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.387 | 30.387 | 30.387 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13068 | 0.13068 | 0.13068 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.64875 | 0.64875 | 0.64875 | 0.0 | 2.08 Other | | 0.08055 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429790 ave 429790 max 429790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429790 Ave neighs/atom = 107.448 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.64336070783, Press = 2.56476019880298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13178.918 -13178.918 -13312.044 -13312.044 257.54104 257.54104 66245.754 66245.754 1082.4071 1082.4071 22000 -13180.912 -13180.912 -13310.357 -13310.357 250.42008 250.42008 66356.923 66356.923 -146.27046 -146.27046 Loop time of 29.8995 on 1 procs for 1000 steps with 4000 atoms Performance: 2.890 ns/day, 8.305 hours/ns, 33.445 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.952 | 28.952 | 28.952 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11909 | 0.11909 | 0.11909 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.69876 | 0.69876 | 0.69876 | 0.0 | 2.34 Other | | 0.1298 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431670 ave 431670 max 431670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431670 Ave neighs/atom = 107.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.648301031967, Press = 2.80307402138908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13180.912 -13180.912 -13310.357 -13310.357 250.42008 250.42008 66356.923 66356.923 -146.27046 -146.27046 23000 -13177.987 -13177.987 -13307.452 -13307.452 250.46013 250.46013 66395.967 66395.967 -529.97602 -529.97602 Loop time of 27.5563 on 1 procs for 1000 steps with 4000 atoms Performance: 3.135 ns/day, 7.655 hours/ns, 36.289 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.668 | 26.668 | 26.668 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21117 | 0.21117 | 0.21117 | 0.0 | 0.77 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.60701 | 0.60701 | 0.60701 | 0.0 | 2.20 Other | | 0.07032 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428980 ave 428980 max 428980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428980 Ave neighs/atom = 107.245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.65266084884, Press = 0.926258395239782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13177.987 -13177.987 -13307.452 -13307.452 250.46013 250.46013 66395.967 66395.967 -529.97602 -529.97602 24000 -13185.242 -13185.242 -13314.529 -13314.529 250.11471 250.11471 66241.568 66241.568 943.3273 943.3273 Loop time of 25.5057 on 1 procs for 1000 steps with 4000 atoms Performance: 3.387 ns/day, 7.085 hours/ns, 39.207 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.661 | 24.661 | 24.661 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16145 | 0.16145 | 0.16145 | 0.0 | 0.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.58349 | 0.58349 | 0.58349 | 0.0 | 2.29 Other | | 0.1 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428344 ave 428344 max 428344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428344 Ave neighs/atom = 107.086 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.613780563604, Press = 0.860955090026319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13185.242 -13185.242 -13314.529 -13314.529 250.11471 250.11471 66241.568 66241.568 943.3273 943.3273 25000 -13176.062 -13176.062 -13306.993 -13306.993 253.29382 253.29382 66337.126 66337.126 316.65023 316.65023 Loop time of 24.3249 on 1 procs for 1000 steps with 4000 atoms Performance: 3.552 ns/day, 6.757 hours/ns, 41.110 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.683 | 23.683 | 23.683 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11826 | 0.11826 | 0.11826 | 0.0 | 0.49 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.46429 | 0.46429 | 0.46429 | 0.0 | 1.91 Other | | 0.05967 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432190 ave 432190 max 432190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432190 Ave neighs/atom = 108.047 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.5938803495, Press = 2.72876633534018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13176.062 -13176.062 -13306.993 -13306.993 253.29382 253.29382 66337.126 66337.126 316.65023 316.65023 26000 -13180.562 -13180.562 -13311.394 -13311.394 253.10276 253.10276 66374.381 66374.381 -378.47822 -378.47822 Loop time of 24.9105 on 1 procs for 1000 steps with 4000 atoms Performance: 3.468 ns/day, 6.920 hours/ns, 40.144 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.286 | 24.286 | 24.286 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13896 | 0.13896 | 0.13896 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46537 | 0.46537 | 0.46537 | 0.0 | 1.87 Other | | 0.01991 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429626 ave 429626 max 429626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429626 Ave neighs/atom = 107.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.602255787417, Press = 1.11291379819793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13180.562 -13180.562 -13311.394 -13311.394 253.10276 253.10276 66374.381 66374.381 -378.47822 -378.47822 27000 -13177.41 -13177.41 -13308.941 -13308.941 254.45554 254.45554 66307.33 66307.33 481.84242 481.84242 Loop time of 22.4795 on 1 procs for 1000 steps with 4000 atoms Performance: 3.844 ns/day, 6.244 hours/ns, 44.485 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.967 | 21.967 | 21.967 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11833 | 0.11833 | 0.11833 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33479 | 0.33479 | 0.33479 | 0.0 | 1.49 Other | | 0.05926 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428438 ave 428438 max 428438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428438 Ave neighs/atom = 107.109 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.662917679745, Press = 0.906422138430885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13177.41 -13177.41 -13308.941 -13308.941 254.45554 254.45554 66307.33 66307.33 481.84242 481.84242 28000 -13177.113 -13177.113 -13307.744 -13307.744 252.71579 252.71579 66351.002 66351.002 69.784903 69.784903 Loop time of 23.1267 on 1 procs for 1000 steps with 4000 atoms Performance: 3.736 ns/day, 6.424 hours/ns, 43.240 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.38 | 22.38 | 22.38 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15917 | 0.15917 | 0.15917 | 0.0 | 0.69 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52743 | 0.52743 | 0.52743 | 0.0 | 2.28 Other | | 0.05968 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430226 ave 430226 max 430226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430226 Ave neighs/atom = 107.556 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.716322485136, Press = 2.04666639381393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13177.113 -13177.113 -13307.744 -13307.744 252.71579 252.71579 66351.002 66351.002 69.784903 69.784903 29000 -13181.411 -13181.411 -13310.154 -13310.154 249.06057 249.06057 66410.611 66410.611 -840.97733 -840.97733 Loop time of 22.4624 on 1 procs for 1000 steps with 4000 atoms Performance: 3.846 ns/day, 6.240 hours/ns, 44.519 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.819 | 21.819 | 21.819 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10853 | 0.10853 | 0.10853 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43463 | 0.43463 | 0.43463 | 0.0 | 1.93 Other | | 0.09973 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429752 ave 429752 max 429752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429752 Ave neighs/atom = 107.438 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.756407932979, Press = 0.899953685480418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13181.411 -13181.411 -13310.154 -13310.154 249.06057 249.06057 66410.611 66410.611 -840.97733 -840.97733 30000 -13176.769 -13176.769 -13308.616 -13308.616 255.06644 255.06644 66282.579 66282.579 890.41942 890.41942 Loop time of 20.6264 on 1 procs for 1000 steps with 4000 atoms Performance: 4.189 ns/day, 5.730 hours/ns, 48.482 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.103 | 20.103 | 20.103 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078233 | 0.078233 | 0.078233 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42623 | 0.42623 | 0.42623 | 0.0 | 2.07 Other | | 0.01936 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428070 ave 428070 max 428070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428070 Ave neighs/atom = 107.017 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.728377562951, Press = -0.849145104204781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13176.769 -13176.769 -13308.616 -13308.616 255.06644 255.06644 66282.579 66282.579 890.41942 890.41942 31000 -13179.57 -13179.57 -13309.984 -13309.984 252.29532 252.29532 66285.749 66285.749 750.18296 750.18296 Loop time of 21.6081 on 1 procs for 1000 steps with 4000 atoms Performance: 3.999 ns/day, 6.002 hours/ns, 46.279 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.963 | 20.963 | 20.963 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078628 | 0.078628 | 0.078628 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44653 | 0.44653 | 0.44653 | 0.0 | 2.07 Other | | 0.1196 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430886 ave 430886 max 430886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430886 Ave neighs/atom = 107.722 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.754622353732, Press = 1.87689329173435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13179.57 -13179.57 -13309.984 -13309.984 252.29532 252.29532 66285.749 66285.749 750.18296 750.18296 32000 -13177.28 -13177.28 -13309.389 -13309.389 255.57399 255.57399 66399.823 66399.823 -525.08567 -525.08567 Loop time of 24.8808 on 1 procs for 1000 steps with 4000 atoms Performance: 3.473 ns/day, 6.911 hours/ns, 40.192 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.309 | 24.309 | 24.309 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.64 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31322 | 0.31322 | 0.31322 | 0.0 | 1.26 Other | | 0.09981 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430892 ave 430892 max 430892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430892 Ave neighs/atom = 107.723 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.761822930248, Press = 1.17150579411913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13177.28 -13177.28 -13309.389 -13309.389 255.57399 255.57399 66399.823 66399.823 -525.08567 -525.08567 33000 -13182.177 -13182.177 -13312.162 -13312.162 251.46349 251.46349 66336.071 66336.071 2.6068277 2.6068277 Loop time of 23.1043 on 1 procs for 1000 steps with 4000 atoms Performance: 3.740 ns/day, 6.418 hours/ns, 43.282 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.563 | 22.563 | 22.563 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098395 | 0.098395 | 0.098395 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40265 | 0.40265 | 0.40265 | 0.0 | 1.74 Other | | 0.03981 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428182 ave 428182 max 428182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428182 Ave neighs/atom = 107.046 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.736658648146, Press = 0.382077369629238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13182.177 -13182.177 -13312.162 -13312.162 251.46349 251.46349 66336.071 66336.071 2.6068277 2.6068277 34000 -13178.327 -13178.327 -13309.359 -13309.359 253.49148 253.49148 66277.548 66277.548 810.88337 810.88337 Loop time of 21.339 on 1 procs for 1000 steps with 4000 atoms Performance: 4.049 ns/day, 5.927 hours/ns, 46.863 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.544 | 20.544 | 20.544 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099204 | 0.099204 | 0.099204 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.65652 | 0.65652 | 0.65652 | 0.0 | 3.08 Other | | 0.03962 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429638 ave 429638 max 429638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429638 Ave neighs/atom = 107.409 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.786833065887, Press = 1.18953658742756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13178.327 -13178.327 -13309.359 -13309.359 253.49148 253.49148 66277.548 66277.548 810.88337 810.88337 35000 -13178.726 -13178.726 -13310.513 -13310.513 254.95118 254.95118 66383.142 66383.142 -519.70074 -519.70074 Loop time of 23.065 on 1 procs for 1000 steps with 4000 atoms Performance: 3.746 ns/day, 6.407 hours/ns, 43.356 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.523 | 22.523 | 22.523 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15899 | 0.15899 | 0.15899 | 0.0 | 0.69 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34367 | 0.34367 | 0.34367 | 0.0 | 1.49 Other | | 0.03936 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431198 ave 431198 max 431198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431198 Ave neighs/atom = 107.799 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.783685149311, Press = 1.94979748464853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13178.726 -13178.726 -13310.513 -13310.513 254.95118 254.95118 66383.142 66383.142 -519.70074 -519.70074 36000 -13180.812 -13180.812 -13308.482 -13308.482 246.98766 246.98766 66478.947 66478.947 -1420.2773 -1420.2773 Loop time of 21.5408 on 1 procs for 1000 steps with 4000 atoms Performance: 4.011 ns/day, 5.984 hours/ns, 46.423 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.098 | 21.098 | 21.098 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07844 | 0.07844 | 0.07844 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34455 | 0.34455 | 0.34455 | 0.0 | 1.60 Other | | 0.01949 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428740 ave 428740 max 428740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428740 Ave neighs/atom = 107.185 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.76691043385, Press = -0.364410065304405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13180.812 -13180.812 -13308.482 -13308.482 246.98766 246.98766 66478.947 66478.947 -1420.2773 -1420.2773 37000 -13177.841 -13177.841 -13308.83 -13308.83 253.4078 253.4078 66276.262 66276.262 913.09164 913.09164 Loop time of 21.206 on 1 procs for 1000 steps with 4000 atoms Performance: 4.074 ns/day, 5.891 hours/ns, 47.156 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.673 | 20.673 | 20.673 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079125 | 0.079125 | 0.079125 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37466 | 0.37466 | 0.37466 | 0.0 | 1.77 Other | | 0.07945 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426516 ave 426516 max 426516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426516 Ave neighs/atom = 106.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.732665883342, Press = 0.385484018336948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13177.841 -13177.841 -13308.83 -13308.83 253.4078 253.4078 66276.262 66276.262 913.09164 913.09164 38000 -13182.087 -13182.087 -13312.101 -13312.101 251.51952 251.51952 66331.646 66331.646 136.38135 136.38135 Loop time of 20.3935 on 1 procs for 1000 steps with 4000 atoms Performance: 4.237 ns/day, 5.665 hours/ns, 49.035 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.031 | 20.031 | 20.031 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078562 | 0.078562 | 0.078562 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26489 | 0.26489 | 0.26489 | 0.0 | 1.30 Other | | 0.01941 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431174 ave 431174 max 431174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431174 Ave neighs/atom = 107.793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.722276257493, Press = 1.54574396426983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13182.087 -13182.087 -13312.101 -13312.101 251.51952 251.51952 66331.646 66331.646 136.38135 136.38135 39000 -13177.309 -13177.309 -13306.238 -13306.238 249.42172 249.42172 66399.753 66399.753 -361.84261 -361.84261 Loop time of 21.8235 on 1 procs for 1000 steps with 4000 atoms Performance: 3.959 ns/day, 6.062 hours/ns, 45.822 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.239 | 21.239 | 21.239 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15899 | 0.15899 | 0.15899 | 0.0 | 0.73 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36607 | 0.36607 | 0.36607 | 0.0 | 1.68 Other | | 0.0594 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429904 ave 429904 max 429904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429904 Ave neighs/atom = 107.476 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.713405020311, Press = 0.743790372878127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13177.309 -13177.309 -13306.238 -13306.238 249.42172 249.42172 66399.753 66399.753 -361.84261 -361.84261 40000 -13181.236 -13181.236 -13309.98 -13309.98 249.06448 249.06448 66267.454 66267.454 973.04393 973.04393 Loop time of 20.7828 on 1 procs for 1000 steps with 4000 atoms Performance: 4.157 ns/day, 5.773 hours/ns, 48.117 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.191 | 20.191 | 20.191 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098725 | 0.098725 | 0.098725 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47391 | 0.47391 | 0.47391 | 0.0 | 2.28 Other | | 0.01948 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428416 ave 428416 max 428416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428416 Ave neighs/atom = 107.104 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.677766979463, Press = 0.836231650358008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13181.236 -13181.236 -13309.98 -13309.98 249.06448 249.06448 66267.454 66267.454 973.04393 973.04393 41000 -13177.336 -13177.336 -13309.215 -13309.215 255.1287 255.1287 66367.462 66367.462 -223.35139 -223.35139 Loop time of 20.76 on 1 procs for 1000 steps with 4000 atoms Performance: 4.162 ns/day, 5.767 hours/ns, 48.170 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.266 | 20.266 | 20.266 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058448 | 0.058448 | 0.058448 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35543 | 0.35543 | 0.35543 | 0.0 | 1.71 Other | | 0.07957 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431060 ave 431060 max 431060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431060 Ave neighs/atom = 107.765 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.67366069352, Press = 2.218302801203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13177.336 -13177.336 -13309.215 -13309.215 255.1287 255.1287 66367.462 66367.462 -223.35139 -223.35139 42000 -13176.604 -13176.604 -13308.368 -13308.368 254.90637 254.90637 66431.171 66431.171 -844.52169 -844.52169 Loop time of 19.5122 on 1 procs for 1000 steps with 4000 atoms Performance: 4.428 ns/day, 5.420 hours/ns, 51.250 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.886 | 18.886 | 18.886 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22871 | 0.22871 | 0.22871 | 0.0 | 1.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33762 | 0.33762 | 0.33762 | 0.0 | 1.73 Other | | 0.05941 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428726 ave 428726 max 428726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428726 Ave neighs/atom = 107.181 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.674108321971, Press = 0.464537228815281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13176.604 -13176.604 -13308.368 -13308.368 254.90637 254.90637 66431.171 66431.171 -844.52169 -844.52169 43000 -13177.918 -13177.918 -13310.58 -13310.58 256.64335 256.64335 66340.697 66340.697 88.440009 88.440009 Loop time of 19.2638 on 1 procs for 1000 steps with 4000 atoms Performance: 4.485 ns/day, 5.351 hours/ns, 51.911 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.69 | 18.69 | 18.69 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098883 | 0.098883 | 0.098883 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43509 | 0.43509 | 0.43509 | 0.0 | 2.26 Other | | 0.0403 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427336 ave 427336 max 427336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427336 Ave neighs/atom = 106.834 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.730175188941, Press = 0.794523368337162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13177.918 -13177.918 -13310.58 -13310.58 256.64335 256.64335 66340.697 66340.697 88.440009 88.440009 44000 -13175.336 -13175.336 -13308.282 -13308.282 257.19254 257.19254 66357.652 66357.652 45.403248 45.403248 Loop time of 19.2264 on 1 procs for 1000 steps with 4000 atoms Performance: 4.494 ns/day, 5.341 hours/ns, 52.012 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.738 | 18.738 | 18.738 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073313 | 0.073313 | 0.073313 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39603 | 0.39603 | 0.39603 | 0.0 | 2.06 Other | | 0.01947 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429512 ave 429512 max 429512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429512 Ave neighs/atom = 107.378 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.753063639777, Press = 0.783736326345624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13175.336 -13175.336 -13308.282 -13308.282 257.19254 257.19254 66357.652 66357.652 45.403248 45.403248 45000 -13183.101 -13183.101 -13311.092 -13311.092 247.60888 247.60888 66282.024 66282.024 709.70052 709.70052 Loop time of 19.6727 on 1 procs for 1000 steps with 4000 atoms Performance: 4.392 ns/day, 5.465 hours/ns, 50.832 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.145 | 19.145 | 19.145 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062865 | 0.062865 | 0.062865 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42556 | 0.42556 | 0.42556 | 0.0 | 2.16 Other | | 0.03959 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429182 ave 429182 max 429182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429182 Ave neighs/atom = 107.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.748495704028, Press = 0.548536297016846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13183.101 -13183.101 -13311.092 -13311.092 247.60888 247.60888 66282.024 66282.024 709.70052 709.70052 46000 -13179.172 -13179.172 -13307.271 -13307.271 247.81691 247.81691 66324.173 66324.173 400.22128 400.22128 Loop time of 18.1467 on 1 procs for 1000 steps with 4000 atoms Performance: 4.761 ns/day, 5.041 hours/ns, 55.106 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.609 | 17.609 | 17.609 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078402 | 0.078402 | 0.078402 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38023 | 0.38023 | 0.38023 | 0.0 | 2.10 Other | | 0.07956 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430768 ave 430768 max 430768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430768 Ave neighs/atom = 107.692 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.744923747042, Press = 1.42778954465078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13179.172 -13179.172 -13307.271 -13307.271 247.81691 247.81691 66324.173 66324.173 400.22128 400.22128 47000 -13176.408 -13176.408 -13308.718 -13308.718 255.96336 255.96336 66474.066 66474.066 -1494.392 -1494.392 Loop time of 18.3686 on 1 procs for 1000 steps with 4000 atoms Performance: 4.704 ns/day, 5.102 hours/ns, 54.441 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.902 | 17.902 | 17.902 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11853 | 0.11853 | 0.11853 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28857 | 0.28857 | 0.28857 | 0.0 | 1.57 Other | | 0.0594 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430120 ave 430120 max 430120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430120 Ave neighs/atom = 107.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.755033398328, Press = 0.457455251998837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13176.408 -13176.408 -13308.718 -13308.718 255.96336 255.96336 66474.066 66474.066 -1494.392 -1494.392 48000 -13178.645 -13178.645 -13308.327 -13308.327 250.88 250.88 66287.928 66287.928 697.96783 697.96783 Loop time of 18.1438 on 1 procs for 1000 steps with 4000 atoms Performance: 4.762 ns/day, 5.040 hours/ns, 55.115 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.823 | 17.823 | 17.823 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03791 | 0.03791 | 0.03791 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.26328 | 0.26328 | 0.26328 | 0.0 | 1.45 Other | | 0.0193 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426738 ave 426738 max 426738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426738 Ave neighs/atom = 106.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.796086997196, Press = 0.122592141426158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13178.645 -13178.645 -13308.327 -13308.327 250.88 250.88 66287.928 66287.928 697.96783 697.96783 49000 -13173.539 -13173.539 -13306.519 -13306.519 257.25998 257.25998 66326.031 66326.031 408.6677 408.6677 Loop time of 19.2652 on 1 procs for 1000 steps with 4000 atoms Performance: 4.485 ns/day, 5.351 hours/ns, 51.907 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.851 | 18.851 | 18.851 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078568 | 0.078568 | 0.078568 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3161 | 0.3161 | 0.3161 | 0.0 | 1.64 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430616 ave 430616 max 430616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430616 Ave neighs/atom = 107.654 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.827769628655, Press = 1.05464843956611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13173.539 -13173.539 -13306.519 -13306.519 257.25998 257.25998 66326.031 66326.031 408.6677 408.6677 50000 -13181.479 -13181.479 -13311.414 -13311.414 251.36681 251.36681 66375.628 66375.628 -459.04862 -459.04862 Loop time of 18.6521 on 1 procs for 1000 steps with 4000 atoms Performance: 4.632 ns/day, 5.181 hours/ns, 53.613 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.04 | 18.04 | 18.04 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098681 | 0.098681 | 0.098681 | 0.0 | 0.53 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.47352 | 0.47352 | 0.47352 | 0.0 | 2.54 Other | | 0.03951 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429914 ave 429914 max 429914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429914 Ave neighs/atom = 107.478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.860718009509, Press = 0.904717596607973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13181.479 -13181.479 -13311.414 -13311.414 251.36681 251.36681 66375.628 66375.628 -459.04862 -459.04862 51000 -13176.9 -13176.9 -13309.348 -13309.348 256.22979 256.22979 66397.536 66397.536 -480.71915 -480.71915 Loop time of 19.0884 on 1 procs for 1000 steps with 4000 atoms Performance: 4.526 ns/day, 5.302 hours/ns, 52.388 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.524 | 18.524 | 18.524 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11274 | 0.11274 | 0.11274 | 0.0 | 0.59 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.43194 | 0.43194 | 0.43194 | 0.0 | 2.26 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428492 ave 428492 max 428492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428492 Ave neighs/atom = 107.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.865979253819, Press = 0.338923946170983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13176.9 -13176.9 -13309.348 -13309.348 256.22979 256.22979 66397.536 66397.536 -480.71915 -480.71915 52000 -13182.524 -13182.524 -13307.658 -13307.658 242.0801 242.0801 66294.221 66294.221 735.09013 735.09013 Loop time of 16.6453 on 1 procs for 1000 steps with 4000 atoms Performance: 5.191 ns/day, 4.624 hours/ns, 60.077 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.299 | 16.299 | 16.299 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068751 | 0.068751 | 0.068751 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25827 | 0.25827 | 0.25827 | 0.0 | 1.55 Other | | 0.01971 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428508 ave 428508 max 428508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428508 Ave neighs/atom = 107.127 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.85550087404, Press = 0.415999599232737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13182.524 -13182.524 -13307.658 -13307.658 242.0801 242.0801 66294.221 66294.221 735.09013 735.09013 53000 -13176.232 -13176.232 -13307.836 -13307.836 254.59636 254.59636 66326.359 66326.359 423.92164 423.92164 Loop time of 17.2858 on 1 procs for 1000 steps with 4000 atoms Performance: 4.998 ns/day, 4.802 hours/ns, 57.851 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.823 | 16.823 | 16.823 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058482 | 0.058482 | 0.058482 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36478 | 0.36478 | 0.36478 | 0.0 | 2.11 Other | | 0.03965 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430516 ave 430516 max 430516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430516 Ave neighs/atom = 107.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.842514841231, Press = 1.41793888406301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13176.232 -13176.232 -13307.836 -13307.836 254.59636 254.59636 66326.359 66326.359 423.92164 423.92164 54000 -13179.635 -13179.635 -13308.768 -13308.768 249.81756 249.81756 66466.375 66466.375 -1402.4595 -1402.4595 Loop time of 19.353 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.672 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.864 | 18.864 | 18.864 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079745 | 0.079745 | 0.079745 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37571 | 0.37571 | 0.37571 | 0.0 | 1.94 Other | | 0.03337 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430464 ave 430464 max 430464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430464 Ave neighs/atom = 107.616 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.854500291166, Press = 0.786844548843115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13179.635 -13179.635 -13308.768 -13308.768 249.81756 249.81756 66466.375 66466.375 -1402.4595 -1402.4595 55000 -13176.504 -13176.504 -13308.668 -13308.668 255.67971 255.67971 66342.426 66342.426 160.50001 160.50001 Loop time of 19.0456 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.290 hours/ns, 52.505 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.41 | 18.41 | 18.41 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11848 | 0.11848 | 0.11848 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45748 | 0.45748 | 0.45748 | 0.0 | 2.40 Other | | 0.05956 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426794 ave 426794 max 426794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426794 Ave neighs/atom = 106.698 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.875423548276, Press = 0.3615858314641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13176.504 -13176.504 -13308.668 -13308.668 255.67971 255.67971 66342.426 66342.426 160.50001 160.50001 56000 -13181.395 -13181.395 -13312.301 -13312.301 253.24694 253.24694 66357.65 66357.65 -160.22178 -160.22178 Loop time of 18.4256 on 1 procs for 1000 steps with 4000 atoms Performance: 4.689 ns/day, 5.118 hours/ns, 54.272 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.892 | 17.892 | 17.892 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098682 | 0.098682 | 0.098682 | 0.0 | 0.54 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.37553 | 0.37553 | 0.37553 | 0.0 | 2.04 Other | | 0.05955 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429742 ave 429742 max 429742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429742 Ave neighs/atom = 107.436 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.912665954136, Press = 0.558286090143544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13181.395 -13181.395 -13312.301 -13312.301 253.24694 253.24694 66357.65 66357.65 -160.22178 -160.22178 57000 -13179.431 -13179.431 -13310.98 -13310.98 254.48949 254.48949 66338.997 66338.997 93.611883 93.611883 Loop time of 18.3882 on 1 procs for 1000 steps with 4000 atoms Performance: 4.699 ns/day, 5.108 hours/ns, 54.383 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.902 | 17.902 | 17.902 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079713 | 0.079713 | 0.079713 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38717 | 0.38717 | 0.38717 | 0.0 | 2.11 Other | | 0.01939 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428694 ave 428694 max 428694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428694 Ave neighs/atom = 107.174 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.895255688333, Press = 0.524889553733786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13179.431 -13179.431 -13310.98 -13310.98 254.48949 254.48949 66338.997 66338.997 93.611883 93.611883 58000 -13179.987 -13179.987 -13310.561 -13310.561 252.6041 252.6041 66317.534 66317.534 325.26084 325.26084 Loop time of 17.6595 on 1 procs for 1000 steps with 4000 atoms Performance: 4.893 ns/day, 4.905 hours/ns, 56.627 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.087 | 17.087 | 17.087 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10811 | 0.10811 | 0.10811 | 0.0 | 0.61 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.40448 | 0.40448 | 0.40448 | 0.0 | 2.29 Other | | 0.05944 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429940 ave 429940 max 429940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429940 Ave neighs/atom = 107.485 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.890891405338, Press = 0.664937825935052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13179.987 -13179.987 -13310.561 -13310.561 252.6041 252.6041 66317.534 66317.534 325.26084 325.26084 59000 -13177.884 -13177.884 -13310.271 -13310.271 256.11245 256.11245 66375.379 66375.379 -294.57652 -294.57652 Loop time of 19.1237 on 1 procs for 1000 steps with 4000 atoms Performance: 4.518 ns/day, 5.312 hours/ns, 52.291 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.55 | 18.55 | 18.55 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11841 | 0.11841 | 0.11841 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37563 | 0.37563 | 0.37563 | 0.0 | 1.96 Other | | 0.07967 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429932 ave 429932 max 429932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429932 Ave neighs/atom = 107.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.859814307367, Press = 0.803443855688035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13177.884 -13177.884 -13310.271 -13310.271 256.11245 256.11245 66375.379 66375.379 -294.57652 -294.57652 60000 -13181.299 -13181.299 -13311.001 -13311.001 250.9181 250.9181 66410.918 66410.918 -864.25788 -864.25788 Loop time of 16.2834 on 1 procs for 1000 steps with 4000 atoms Performance: 5.306 ns/day, 4.523 hours/ns, 61.412 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.87 | 15.87 | 15.87 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11847 | 0.11847 | 0.11847 | 0.0 | 0.73 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25482 | 0.25482 | 0.25482 | 0.0 | 1.56 Other | | 0.0396 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428628 ave 428628 max 428628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428628 Ave neighs/atom = 107.157 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.854494940947, Press = 0.382995183108336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13181.299 -13181.299 -13311.001 -13311.001 250.9181 250.9181 66410.918 66410.918 -864.25788 -864.25788 61000 -13177.199 -13177.199 -13310.136 -13310.136 257.17625 257.17625 66319.281 66319.281 354.5489 354.5489 Loop time of 18.8214 on 1 procs for 1000 steps with 4000 atoms Performance: 4.591 ns/day, 5.228 hours/ns, 53.131 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.508 | 18.508 | 18.508 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038426 | 0.038426 | 0.038426 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25608 | 0.25608 | 0.25608 | 0.0 | 1.36 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427750 ave 427750 max 427750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427750 Ave neighs/atom = 106.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.849197244304, Press = 0.105387609408175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13177.199 -13177.199 -13310.136 -13310.136 257.17625 257.17625 66319.281 66319.281 354.5489 354.5489 62000 -13179.528 -13179.528 -13310.479 -13310.479 253.33275 253.33275 66240.932 66240.932 1219.2107 1219.2107 Loop time of 17.5673 on 1 procs for 1000 steps with 4000 atoms Performance: 4.918 ns/day, 4.880 hours/ns, 56.924 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.122 | 17.122 | 17.122 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11825 | 0.11825 | 0.11825 | 0.0 | 0.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3078 | 0.3078 | 0.3078 | 0.0 | 1.75 Other | | 0.01948 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430012 ave 430012 max 430012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430012 Ave neighs/atom = 107.503 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.887531294131, Press = 0.871181775542246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13179.528 -13179.528 -13310.479 -13310.479 253.33275 253.33275 66240.932 66240.932 1219.2107 1219.2107 63000 -13177.476 -13177.476 -13308.282 -13308.282 253.05374 253.05374 66371.246 66371.246 -271.44837 -271.44837 Loop time of 16.6043 on 1 procs for 1000 steps with 4000 atoms Performance: 5.203 ns/day, 4.612 hours/ns, 60.225 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.202 | 16.202 | 16.202 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037811 | 0.037811 | 0.037811 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30526 | 0.30526 | 0.30526 | 0.0 | 1.84 Other | | 0.05935 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 431928 ave 431928 max 431928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431928 Ave neighs/atom = 107.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.907626108834, Press = 0.802113481933139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13177.476 -13177.476 -13308.282 -13308.282 253.05374 253.05374 66371.246 66371.246 -271.44837 -271.44837 64000 -13180.948 -13180.948 -13308.549 -13308.549 246.85329 246.85329 66324.298 66324.298 272.03467 272.03467 Loop time of 16.5434 on 1 procs for 1000 steps with 4000 atoms Performance: 5.223 ns/day, 4.595 hours/ns, 60.447 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.11 | 16.11 | 16.11 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068031 | 0.068031 | 0.068031 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32589 | 0.32589 | 0.32589 | 0.0 | 1.97 Other | | 0.03944 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428806 ave 428806 max 428806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428806 Ave neighs/atom = 107.201 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.929993438741, Press = 0.35167564823901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13180.948 -13180.948 -13308.549 -13308.549 246.85329 246.85329 66324.298 66324.298 272.03467 272.03467 65000 -13175.074 -13175.074 -13308.233 -13308.233 257.60608 257.60608 66367.343 66367.343 -82.82327 -82.82327 Loop time of 15.837 on 1 procs for 1000 steps with 4000 atoms Performance: 5.456 ns/day, 4.399 hours/ns, 63.143 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.495 | 15.495 | 15.495 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037669 | 0.037669 | 0.037669 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2652 | 0.2652 | 0.2652 | 0.0 | 1.67 Other | | 0.0393 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430272 ave 430272 max 430272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430272 Ave neighs/atom = 107.568 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.934603446614, Press = 0.622586875941245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13175.074 -13175.074 -13308.233 -13308.233 257.60608 257.60608 66367.343 66367.343 -82.82327 -82.82327 66000 -13180.951 -13180.951 -13308.88 -13308.88 247.48761 247.48761 66348.916 66348.916 67.379536 67.379536 Loop time of 16.3363 on 1 procs for 1000 steps with 4000 atoms Performance: 5.289 ns/day, 4.538 hours/ns, 61.213 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.812 | 15.812 | 15.812 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13834 | 0.13834 | 0.13834 | 0.0 | 0.85 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32722 | 0.32722 | 0.32722 | 0.0 | 2.00 Other | | 0.05877 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428858 ave 428858 max 428858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428858 Ave neighs/atom = 107.215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.935129023834, Press = 0.389686351953289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13180.951 -13180.951 -13308.88 -13308.88 247.48761 247.48761 66348.916 66348.916 67.379536 67.379536 67000 -13176.831 -13176.831 -13308.38 -13308.38 254.49023 254.49023 66332.534 66332.534 258.02352 258.02352 Loop time of 15.7475 on 1 procs for 1000 steps with 4000 atoms Performance: 5.487 ns/day, 4.374 hours/ns, 63.502 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.264 | 15.264 | 15.264 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078126 | 0.078126 | 0.078126 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36581 | 0.36581 | 0.36581 | 0.0 | 2.32 Other | | 0.03939 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429254 ave 429254 max 429254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429254 Ave neighs/atom = 107.314 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.945515610549, Press = 0.277291270365969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13176.831 -13176.831 -13308.38 -13308.38 254.49023 254.49023 66332.534 66332.534 258.02352 258.02352 68000 -13174.384 -13174.384 -13306.956 -13306.956 256.46967 256.46967 66368.822 66368.822 -84.834734 -84.834734 Loop time of 16.0982 on 1 procs for 1000 steps with 4000 atoms Performance: 5.367 ns/day, 4.472 hours/ns, 62.119 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.794 | 15.794 | 15.794 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03803 | 0.03803 | 0.03803 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24657 | 0.24657 | 0.24657 | 0.0 | 1.53 Other | | 0.01944 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429880 ave 429880 max 429880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429880 Ave neighs/atom = 107.47 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.950113021436, Press = 0.800772661219948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13174.384 -13174.384 -13306.956 -13306.956 256.46967 256.46967 66368.822 66368.822 -84.834734 -84.834734 69000 -13179.188 -13179.188 -13310.149 -13310.149 253.3529 253.3529 66401.552 66401.552 -635.21037 -635.21037 Loop time of 15.2963 on 1 procs for 1000 steps with 4000 atoms Performance: 5.648 ns/day, 4.249 hours/ns, 65.375 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.791 | 14.791 | 14.791 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078188 | 0.078188 | 0.078188 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3672 | 0.3672 | 0.3672 | 0.0 | 2.40 Other | | 0.05956 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429004 ave 429004 max 429004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429004 Ave neighs/atom = 107.251 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.975596598428, Press = 0.425848267657606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13179.188 -13179.188 -13310.149 -13310.149 253.3529 253.3529 66401.552 66401.552 -635.21037 -635.21037 70000 -13176.909 -13176.909 -13309.654 -13309.654 256.8041 256.8041 66334.611 66334.611 209.25312 209.25312 Loop time of 13.4707 on 1 procs for 1000 steps with 4000 atoms Performance: 6.414 ns/day, 3.742 hours/ns, 74.235 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.047 | 13.047 | 13.047 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078121 | 0.078121 | 0.078121 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30602 | 0.30602 | 0.30602 | 0.0 | 2.27 Other | | 0.03949 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427980 ave 427980 max 427980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427980 Ave neighs/atom = 106.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 66350.014145052 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0