# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.164724573493004*${_u_distance} variable latticeconst_converted equal 6.164724573493004*1 lattice fcc ${latticeconst_converted} lattice fcc 6.164724573493 Lattice spacing in x,y,z = 6.16472 6.16472 6.16472 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.6472 61.6472 61.6472) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00107908 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 kim_interactions Xe #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Xe__MO_648694198005_004 pair_coeff * * Xe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 234283.138936338 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(1*1*${_u_distance}) variable V0_metal equal 234283.138936338/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 234283.138936338*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 234283.138936338 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 12.8 ghost atom cutoff = 12.8 binsize = 6.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -465.47798 -465.47798 -617.01053 -617.01053 293.15 293.15 234283.14 234283.14 690.85038 690.85038 1000 -289.76812 -289.76812 -431.38038 -431.38038 273.95853 273.95853 295675.64 295675.64 636.09706 636.09706 Loop time of 21.7466 on 1 procs for 1000 steps with 4000 atoms Performance: 3.973 ns/day, 6.041 hours/ns, 45.984 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.872 | 20.872 | 20.872 | 0.0 | 95.98 Neigh | 0.38074 | 0.38074 | 0.38074 | 0.0 | 1.75 Comm | 0.11001 | 0.11001 | 0.11001 | 0.0 | 0.51 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.35706 | 0.35706 | 0.35706 | 0.0 | 1.64 Other | | 0.02693 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6293 ave 6293 max 6293 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: 479382 ave 479382 max 479382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479382 Ave neighs/atom = 119.846 Neighbor list builds = 11 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.484 | 5.484 | 5.484 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -289.76812 -289.76812 -431.38038 -431.38038 273.95853 273.95853 295675.64 295675.64 636.09706 636.09706 2000 -187.78246 -187.78246 -340.27961 -340.27961 295.01609 295.01609 361374.71 361374.71 292.62236 292.62236 Loop time of 22.6242 on 1 procs for 1000 steps with 4000 atoms Performance: 3.819 ns/day, 6.285 hours/ns, 44.200 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.571 | 21.571 | 21.571 | 0.0 | 95.34 Neigh | 0.45062 | 0.45062 | 0.45062 | 0.0 | 1.99 Comm | 0.12091 | 0.12091 | 0.12091 | 0.0 | 0.53 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.44479 | 0.44479 | 0.44479 | 0.0 | 1.97 Other | | 0.03711 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6044 ave 6044 max 6044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390612 ave 390612 max 390612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390612 Ave neighs/atom = 97.653 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -187.78246 -187.78246 -340.27961 -340.27961 295.01609 295.01609 361374.71 361374.71 292.62236 292.62236 3000 -146.07938 -146.07938 -298.25023 -298.25023 294.38483 294.38483 410477.18 410477.18 156.31677 156.31677 Loop time of 15.2643 on 1 procs for 1000 steps with 4000 atoms Performance: 5.660 ns/day, 4.240 hours/ns, 65.512 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.552 | 14.552 | 14.552 | 0.0 | 95.33 Neigh | 0.24468 | 0.24468 | 0.24468 | 0.0 | 1.60 Comm | 0.061098 | 0.061098 | 0.061098 | 0.0 | 0.40 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.36307 | 0.36307 | 0.36307 | 0.0 | 2.38 Other | | 0.04376 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343998 ave 343998 max 343998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343998 Ave neighs/atom = 85.9995 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -146.07938 -146.07938 -298.25023 -298.25023 294.38483 294.38483 410477.18 410477.18 156.31677 156.31677 4000 -115.7055 -115.7055 -268.45584 -268.45584 295.5059 295.5059 455839.42 455839.42 87.624121 87.624121 Loop time of 12.4449 on 1 procs for 1000 steps with 4000 atoms Performance: 6.943 ns/day, 3.457 hours/ns, 80.354 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.842 | 11.842 | 11.842 | 0.0 | 95.15 Neigh | 0.20136 | 0.20136 | 0.20136 | 0.0 | 1.62 Comm | 0.071526 | 0.071526 | 0.071526 | 0.0 | 0.57 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.30437 | 0.30437 | 0.30437 | 0.0 | 2.45 Other | | 0.02588 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5565 ave 5565 max 5565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306446 ave 306446 max 306446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306446 Ave neighs/atom = 76.6115 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -115.7055 -115.7055 -268.45584 -268.45584 295.5059 295.5059 455839.42 455839.42 87.624121 87.624121 5000 -93.674772 -93.674772 -246.35798 -246.35798 295.37602 295.37602 496588.72 496588.72 82.583541 82.583541 Loop time of 14.9467 on 1 procs for 1000 steps with 4000 atoms Performance: 5.781 ns/day, 4.152 hours/ns, 66.904 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.25 | 14.25 | 14.25 | 0.0 | 95.34 Neigh | 0.22675 | 0.22675 | 0.22675 | 0.0 | 1.52 Comm | 0.074167 | 0.074167 | 0.074167 | 0.0 | 0.50 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.3442 | 0.3442 | 0.3442 | 0.0 | 2.30 Other | | 0.05134 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5400 ave 5400 max 5400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283378 ave 283378 max 283378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283378 Ave neighs/atom = 70.8445 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 295.964313431162, Press = 86.8950958422424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -93.674772 -93.674772 -246.35798 -246.35798 295.37602 295.37602 496588.72 496588.72 82.583541 82.583541 6000 -75.111027 -75.111027 -227.53294 -227.53294 294.87054 294.87054 538829.66 538829.66 67.685584 67.685584 Loop time of 16.1772 on 1 procs for 1000 steps with 4000 atoms Performance: 5.341 ns/day, 4.494 hours/ns, 61.815 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.529 | 15.529 | 15.529 | 0.0 | 95.99 Neigh | 0.19222 | 0.19222 | 0.19222 | 0.0 | 1.19 Comm | 0.059674 | 0.059674 | 0.059674 | 0.0 | 0.37 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.37085 | 0.37085 | 0.37085 | 0.0 | 2.29 Other | | 0.02577 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5249 ave 5249 max 5249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 261832 ave 261832 max 261832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261832 Ave neighs/atom = 65.458 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.351508962443, Press = 70.8423633844903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -75.111027 -75.111027 -227.53294 -227.53294 294.87054 294.87054 538829.66 538829.66 67.685584 67.685584 7000 -59.558548 -59.558548 -212.00026 -212.00026 294.90882 294.90882 584442.23 584442.23 68.703831 68.703831 Loop time of 20.6855 on 1 procs for 1000 steps with 4000 atoms Performance: 4.177 ns/day, 5.746 hours/ns, 48.343 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.617 | 19.617 | 19.617 | 0.0 | 94.83 Neigh | 0.35757 | 0.35757 | 0.35757 | 0.0 | 1.73 Comm | 0.13574 | 0.13574 | 0.13574 | 0.0 | 0.66 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.532 | 0.532 | 0.532 | 0.0 | 2.57 Other | | 0.04347 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5063 ave 5063 max 5063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240360 ave 240360 max 240360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240360 Ave neighs/atom = 60.09 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.94956585947, Press = 67.5635925276624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.495 | 5.495 | 5.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -59.558548 -59.558548 -212.00026 -212.00026 294.90882 294.90882 584442.23 584442.23 68.703831 68.703831 8000 -44.556712 -44.556712 -196.77182 -196.77182 294.47045 294.47045 636228.23 636228.23 64.775803 64.775803 Loop time of 9.75478 on 1 procs for 1000 steps with 4000 atoms Performance: 8.857 ns/day, 2.710 hours/ns, 102.514 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1902 | 9.1902 | 9.1902 | 0.0 | 94.21 Neigh | 0.15556 | 0.15556 | 0.15556 | 0.0 | 1.59 Comm | 0.068812 | 0.068812 | 0.068812 | 0.0 | 0.71 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.31441 | 0.31441 | 0.31441 | 0.0 | 3.22 Other | | 0.02571 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4916 ave 4916 max 4916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223838 ave 223838 max 223838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223838 Ave neighs/atom = 55.9595 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.208302869628, Press = 65.5967210169214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.495 | 5.495 | 5.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -44.556712 -44.556712 -196.77182 -196.77182 294.47045 294.47045 636228.23 636228.23 64.775803 64.775803 9000 -35.798433 -35.798433 -183.71963 -183.71963 286.16358 286.16358 689712.09 689712.09 51.882154 51.882154 Loop time of 9.06255 on 1 procs for 1000 steps with 4000 atoms Performance: 9.534 ns/day, 2.517 hours/ns, 110.344 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4479 | 8.4479 | 8.4479 | 0.0 | 93.22 Neigh | 0.17026 | 0.17026 | 0.17026 | 0.0 | 1.88 Comm | 0.062705 | 0.062705 | 0.062705 | 0.0 | 0.69 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.33011 | 0.33011 | 0.33011 | 0.0 | 3.64 Other | | 0.05155 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207358 ave 207358 max 207358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207358 Ave neighs/atom = 51.8395 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.070445921761, Press = 62.5163911942409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.495 | 5.495 | 5.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -35.798433 -35.798433 -183.71963 -183.71963 286.16358 286.16358 689712.09 689712.09 51.882154 51.882154 10000 -17.374645 -17.374645 -169.85159 -169.85159 294.97698 294.97698 757474.31 757474.31 62.136507 62.136507 Loop time of 7.98186 on 1 procs for 1000 steps with 4000 atoms Performance: 10.825 ns/day, 2.217 hours/ns, 125.284 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4874 | 7.4874 | 7.4874 | 0.0 | 93.80 Neigh | 0.13194 | 0.13194 | 0.13194 | 0.0 | 1.65 Comm | 0.061085 | 0.061085 | 0.061085 | 0.0 | 0.77 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.27071 | 0.27071 | 0.27071 | 0.0 | 3.39 Other | | 0.03067 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4620 ave 4620 max 4620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189064 ave 189064 max 189064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189064 Ave neighs/atom = 47.266 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.914753121048, Press = 62.4901413532362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.499 | 5.499 | 5.499 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17.374645 -17.374645 -169.85159 -169.85159 294.97698 294.97698 757474.31 757474.31 62.136507 62.136507 11000 -3.4351169 -3.4351169 -155.50131 -155.50131 294.18236 294.18236 833053.8 833053.8 69.826686 69.826686 Loop time of 10.0459 on 1 procs for 1000 steps with 4000 atoms Performance: 8.601 ns/day, 2.791 hours/ns, 99.544 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2819 | 9.2819 | 9.2819 | 0.0 | 92.40 Neigh | 0.20247 | 0.20247 | 0.20247 | 0.0 | 2.02 Comm | 0.060931 | 0.060931 | 0.060931 | 0.0 | 0.61 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.47561 | 0.47561 | 0.47561 | 0.0 | 4.73 Other | | 0.02488 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172350 ave 172350 max 172350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172350 Ave neighs/atom = 43.0875 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.906574071538, Press = 61.9180779160859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.499 | 5.499 | 5.499 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3.4351169 -3.4351169 -155.50131 -155.50131 294.18236 294.18236 833053.8 833053.8 69.826686 69.826686 12000 8.4220657 8.4220657 -144.13729 -144.13729 295.13642 295.13642 920027.83 920027.83 72.991201 72.991201 Loop time of 9.39623 on 1 procs for 1000 steps with 4000 atoms Performance: 9.195 ns/day, 2.610 hours/ns, 106.426 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7387 | 8.7387 | 8.7387 | 0.0 | 93.00 Neigh | 0.20265 | 0.20265 | 0.20265 | 0.0 | 2.16 Comm | 0.046105 | 0.046105 | 0.046105 | 0.0 | 0.49 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.37565 | 0.37565 | 0.37565 | 0.0 | 4.00 Other | | 0.03312 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158076 ave 158076 max 158076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158076 Ave neighs/atom = 39.519 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.809111193012, Press = 61.2110613219131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.504 | 5.504 | 5.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 8.4220657 8.4220657 -144.13729 -144.13729 295.13642 295.13642 920027.83 920027.83 72.991201 72.991201 13000 23.334614 23.334614 -131.26674 -131.26674 299.08681 299.08681 1032403.2 1032403.2 56.332442 56.332442 Loop time of 6.82536 on 1 procs for 1000 steps with 4000 atoms Performance: 12.659 ns/day, 1.896 hours/ns, 146.512 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2366 | 6.2366 | 6.2366 | 0.0 | 91.37 Neigh | 0.14392 | 0.14392 | 0.14392 | 0.0 | 2.11 Comm | 0.050514 | 0.050514 | 0.050514 | 0.0 | 0.74 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36968 | 0.36968 | 0.36968 | 0.0 | 5.42 Other | | 0.02459 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4089 ave 4089 max 4089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142454 ave 142454 max 142454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142454 Ave neighs/atom = 35.6135 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.845070053238, Press = 61.8063664822831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.504 | 5.504 | 5.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 23.334614 23.334614 -131.26674 -131.26674 299.08681 299.08681 1032403.2 1032403.2 56.332442 56.332442 14000 31.551382 31.551382 -120.42885 -120.42885 294.01607 294.01607 1154531.5 1154531.5 55.344902 55.344902 Loop time of 6.78823 on 1 procs for 1000 steps with 4000 atoms Performance: 12.728 ns/day, 1.886 hours/ns, 147.314 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2421 | 6.2421 | 6.2421 | 0.0 | 91.96 Neigh | 0.13817 | 0.13817 | 0.13817 | 0.0 | 2.04 Comm | 0.056288 | 0.056288 | 0.056288 | 0.0 | 0.83 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.32697 | 0.32697 | 0.32697 | 0.0 | 4.82 Other | | 0.02442 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3897 ave 3897 max 3897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128120 ave 128120 max 128120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128120 Ave neighs/atom = 32.03 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.821760107857, Press = 61.2466626736632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.509 | 5.509 | 5.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 31.551382 31.551382 -120.42885 -120.42885 294.01607 294.01607 1154531.5 1154531.5 55.344902 55.344902 15000 39.915049 39.915049 -109.08392 -109.08392 288.24861 288.24861 1303918.1 1303918.1 55.776274 55.776274 Loop time of 5.06932 on 1 procs for 1000 steps with 4000 atoms Performance: 17.044 ns/day, 1.408 hours/ns, 197.265 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5968 | 4.5968 | 4.5968 | 0.0 | 90.68 Neigh | 0.11536 | 0.11536 | 0.11536 | 0.0 | 2.28 Comm | 0.041524 | 0.041524 | 0.041524 | 0.0 | 0.82 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.29142 | 0.29142 | 0.29142 | 0.0 | 5.75 Other | | 0.02415 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3724 ave 3724 max 3724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114652 ave 114652 max 114652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114652 Ave neighs/atom = 28.663 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.922777187712, Press = 60.9807878318915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.515 | 5.515 | 5.515 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 39.915049 39.915049 -109.08392 -109.08392 288.24861 288.24861 1303918.1 1303918.1 55.776274 55.776274 16000 50.001511 50.001511 -98.875791 -98.875791 288.01323 288.01323 1483651.7 1483651.7 56.08884 56.08884 Loop time of 4.84887 on 1 procs for 1000 steps with 4000 atoms Performance: 17.819 ns/day, 1.347 hours/ns, 206.234 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3071 | 4.3071 | 4.3071 | 0.0 | 88.83 Neigh | 0.15934 | 0.15934 | 0.15934 | 0.0 | 3.29 Comm | 0.053691 | 0.053691 | 0.053691 | 0.0 | 1.11 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.29434 | 0.29434 | 0.29434 | 0.0 | 6.07 Other | | 0.03431 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3546 ave 3546 max 3546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102050 ave 102050 max 102050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102050 Ave neighs/atom = 25.5125 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.974199002188, Press = 60.6746940204053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.515 | 5.515 | 5.515 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 50.001511 50.001511 -98.875791 -98.875791 288.01323 288.01323 1483651.7 1483651.7 56.08884 56.08884 17000 60.101071 60.101071 -89.703201 -89.703201 289.80652 289.80652 1690209.4 1690209.4 53.60038 53.60038 Loop time of 4.66245 on 1 procs for 1000 steps with 4000 atoms Performance: 18.531 ns/day, 1.295 hours/ns, 214.480 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1499 | 4.1499 | 4.1499 | 0.0 | 89.01 Neigh | 0.14967 | 0.14967 | 0.14967 | 0.0 | 3.21 Comm | 0.038347 | 0.038347 | 0.038347 | 0.0 | 0.82 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.30054 | 0.30054 | 0.30054 | 0.0 | 6.45 Other | | 0.02397 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3376 ave 3376 max 3376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91432 ave 91432 max 91432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91432 Ave neighs/atom = 22.858 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.983825629975, Press = 59.9898909571065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.521 | 5.521 | 5.521 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 60.101071 60.101071 -89.703201 -89.703201 289.80652 289.80652 1690209.4 1690209.4 53.60038 53.60038 18000 71.069029 71.069029 -80.368224 -80.368224 292.96564 292.96564 1951580.2 1951580.2 50.436246 50.436246 Loop time of 4.23925 on 1 procs for 1000 steps with 4000 atoms Performance: 20.381 ns/day, 1.178 hours/ns, 235.891 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6921 | 3.6921 | 3.6921 | 0.0 | 87.09 Neigh | 0.14806 | 0.14806 | 0.14806 | 0.0 | 3.49 Comm | 0.062489 | 0.062489 | 0.062489 | 0.0 | 1.47 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.31371 | 0.31371 | 0.31371 | 0.0 | 7.40 Other | | 0.02284 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80036 ave 80036 max 80036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80036 Ave neighs/atom = 20.009 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.961064960437, Press = 59.5383507466045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.528 | 5.528 | 5.528 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 71.069029 71.069029 -80.368224 -80.368224 292.96564 292.96564 1951580.2 1951580.2 50.436246 50.436246 19000 80.724302 80.724302 -71.000557 -71.000557 293.52203 293.52203 2259507.5 2259507.5 47.22168 47.22168 Loop time of 3.79231 on 1 procs for 1000 steps with 4000 atoms Performance: 22.783 ns/day, 1.053 hours/ns, 263.692 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2347 | 3.2347 | 3.2347 | 0.0 | 85.30 Neigh | 0.16521 | 0.16521 | 0.16521 | 0.0 | 4.36 Comm | 0.037314 | 0.037314 | 0.037314 | 0.0 | 0.98 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.3189 | 0.3189 | 0.3189 | 0.0 | 8.41 Other | | 0.03609 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3034 ave 3034 max 3034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70266 ave 70266 max 70266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70266 Ave neighs/atom = 17.5665 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.966638790609, Press = 58.8104904598194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.535 | 5.535 | 5.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 80.724302 80.724302 -71.000557 -71.000557 293.52203 293.52203 2259507.5 2259507.5 47.22168 47.22168 20000 87.404644 87.404644 -63.049546 -63.049546 291.06383 291.06383 2616852.1 2616852.1 42.324842 42.324842 Loop time of 4.62512 on 1 procs for 1000 steps with 4000 atoms Performance: 18.681 ns/day, 1.285 hours/ns, 216.210 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9386 | 3.9386 | 3.9386 | 0.0 | 85.16 Neigh | 0.16697 | 0.16697 | 0.16697 | 0.0 | 3.61 Comm | 0.060976 | 0.060976 | 0.060976 | 0.0 | 1.32 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.416 | 0.416 | 0.416 | 0.0 | 8.99 Other | | 0.04257 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2864 ave 2864 max 2864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61616 ave 61616 max 61616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61616 Ave neighs/atom = 15.404 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.906389361583, Press = 57.7722752791618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.544 | 5.544 | 5.544 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 87.404644 87.404644 -63.049546 -63.049546 291.06383 291.06383 2616852.1 2616852.1 42.324842 42.324842 21000 93.138879 93.138879 -56.376393 -56.376393 289.24743 289.24743 3040966.1 3040966.1 36.800113 36.800113 Loop time of 4.15759 on 1 procs for 1000 steps with 4000 atoms Performance: 20.781 ns/day, 1.155 hours/ns, 240.524 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6119 | 3.6119 | 3.6119 | 0.0 | 86.87 Neigh | 0.16067 | 0.16067 | 0.16067 | 0.0 | 3.86 Comm | 0.051634 | 0.051634 | 0.051634 | 0.0 | 1.24 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.29288 | 0.29288 | 0.29288 | 0.0 | 7.04 Other | | 0.04046 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2679 ave 2679 max 2679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54082 ave 54082 max 54082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54082 Ave neighs/atom = 13.5205 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.915492585222, Press = 56.6189995980118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.552 | 5.552 | 5.552 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 93.138879 93.138879 -56.376393 -56.376393 289.24743 289.24743 3040966.1 3040966.1 36.800113 36.800113 22000 99.693929 99.693929 -50.713085 -50.713085 290.97257 290.97257 3547456.9 3547456.9 33.269307 33.269307 Loop time of 2.92355 on 1 procs for 1000 steps with 4000 atoms Performance: 29.553 ns/day, 0.812 hours/ns, 342.050 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4215 | 2.4215 | 2.4215 | 0.0 | 82.83 Neigh | 0.1271 | 0.1271 | 0.1271 | 0.0 | 4.35 Comm | 0.03218 | 0.03218 | 0.03218 | 0.0 | 1.10 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.29549 | 0.29549 | 0.29549 | 0.0 | 10.11 Other | | 0.04721 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2538 ave 2538 max 2538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47016 ave 47016 max 47016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47016 Ave neighs/atom = 11.754 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.910611860808, Press = 55.392457170441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.561 | 5.561 | 5.561 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 99.693929 99.693929 -50.713085 -50.713085 290.97257 290.97257 3547456.9 3547456.9 33.269307 33.269307 23000 106.06181 106.06181 -44.712433 -44.712433 291.68299 291.68299 4153587.4 4153587.4 28.751768 28.751768 Loop time of 3.17698 on 1 procs for 1000 steps with 4000 atoms Performance: 27.196 ns/day, 0.882 hours/ns, 314.765 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5422 | 2.5422 | 2.5422 | 0.0 | 80.02 Neigh | 0.11946 | 0.11946 | 0.11946 | 0.0 | 3.76 Comm | 0.069236 | 0.069236 | 0.069236 | 0.0 | 2.18 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.38364 | 0.38364 | 0.38364 | 0.0 | 12.08 Other | | 0.06241 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2383 ave 2383 max 2383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40548 ave 40548 max 40548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40548 Ave neighs/atom = 10.137 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.928857897367, Press = 54.1064030757285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.582 | 5.582 | 5.582 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 106.06181 106.06181 -44.712433 -44.712433 291.68299 291.68299 4153587.4 4153587.4 28.751768 28.751768 24000 112.46138 112.46138 -38.064259 -38.064259 291.20205 291.20205 4862127.6 4862127.6 26.264536 26.264536 Loop time of 2.3233 on 1 procs for 1000 steps with 4000 atoms Performance: 37.189 ns/day, 0.645 hours/ns, 430.423 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8934 | 1.8934 | 1.8934 | 0.0 | 81.50 Neigh | 0.08519 | 0.08519 | 0.08519 | 0.0 | 3.67 Comm | 0.0291 | 0.0291 | 0.0291 | 0.0 | 1.25 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29344 | 0.29344 | 0.29344 | 0.0 | 12.63 Other | | 0.02211 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2247 ave 2247 max 2247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 8.808 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.950872637459, Press = 52.7292036512228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.593 | 5.593 | 5.593 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 112.46138 112.46138 -38.064259 -38.064259 291.20205 291.20205 4862127.6 4862127.6 26.264536 26.264536 25000 117.94967 117.94967 -33.371306 -33.371306 292.74068 292.74068 5700616.7 5700616.7 22.485435 22.485435 Loop time of 2.55807 on 1 procs for 1000 steps with 4000 atoms Performance: 33.775 ns/day, 0.711 hours/ns, 390.920 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0309 | 2.0309 | 2.0309 | 0.0 | 79.39 Neigh | 0.11869 | 0.11869 | 0.11869 | 0.0 | 4.64 Comm | 0.041533 | 0.041533 | 0.041533 | 0.0 | 1.62 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.34475 | 0.34475 | 0.34475 | 0.0 | 13.48 Other | | 0.02211 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30270 ave 30270 max 30270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30270 Ave neighs/atom = 7.5675 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.95098570425, Press = 51.3199635197829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.606 | 5.606 | 5.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 117.94967 117.94967 -33.371306 -33.371306 292.74068 292.74068 5700616.7 5700616.7 22.485435 22.485435 26000 121.69064 121.69064 -29.884267 -29.884267 293.23194 293.23194 6680952.6 6680952.6 20.050057 20.050057 Loop time of 2.06925 on 1 procs for 1000 steps with 4000 atoms Performance: 41.754 ns/day, 0.575 hours/ns, 483.266 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5957 | 1.5957 | 1.5957 | 0.0 | 77.11 Neigh | 0.12675 | 0.12675 | 0.12675 | 0.0 | 6.13 Comm | 0.028296 | 0.028296 | 0.028296 | 0.0 | 1.37 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.28427 | 0.28427 | 0.28427 | 0.0 | 13.74 Other | | 0.03422 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1976 ave 1976 max 1976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26206 ave 26206 max 26206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26206 Ave neighs/atom = 6.5515 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.870338016366, Press = 49.88036117521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.632 | 5.632 | 5.632 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 121.69064 121.69064 -29.884267 -29.884267 293.23194 293.23194 6680952.6 6680952.6 20.050057 20.050057 27000 127.70913 127.70913 -26.341741 -26.341741 298.02186 298.02186 7861901.3 7861901.3 17.299957 17.299957 Loop time of 1.79164 on 1 procs for 1000 steps with 4000 atoms Performance: 48.224 ns/day, 0.498 hours/ns, 558.149 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3489 | 1.3489 | 1.3489 | 0.0 | 75.29 Neigh | 0.089885 | 0.089885 | 0.089885 | 0.0 | 5.02 Comm | 0.037948 | 0.037948 | 0.037948 | 0.0 | 2.12 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.29346 | 0.29346 | 0.29346 | 0.0 | 16.38 Other | | 0.02133 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1872 ave 1872 max 1872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22552 ave 22552 max 22552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22552 Ave neighs/atom = 5.638 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.886641081844, Press = 48.476026234296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.662 | 5.662 | 5.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 127.70913 127.70913 -26.341741 -26.341741 298.02186 298.02186 7861901.3 7861901.3 17.299957 17.299957 28000 130.57253 130.57253 -22.550848 -22.550848 296.22755 296.22755 9268796.2 9268796.2 15.114512 15.114512 Loop time of 1.83791 on 1 procs for 1000 steps with 4000 atoms Performance: 47.010 ns/day, 0.511 hours/ns, 544.097 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4052 | 1.4052 | 1.4052 | 0.0 | 76.46 Neigh | 0.088452 | 0.088452 | 0.088452 | 0.0 | 4.81 Comm | 0.025406 | 0.025406 | 0.025406 | 0.0 | 1.38 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.29847 | 0.29847 | 0.29847 | 0.0 | 16.24 Other | | 0.0203 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1732 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19350 ave 19350 max 19350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19350 Ave neighs/atom = 4.8375 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.897459825941, Press = 47.0909682261675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.678 | 5.678 | 5.678 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 130.57253 130.57253 -22.550848 -22.550848 296.22755 296.22755 9268796.2 9268796.2 15.114512 15.114512 29000 127.40768 127.40768 -19.508218 -19.508218 284.21878 284.21878 10907693 10907693 12.80197 12.80197 Loop time of 1.59823 on 1 procs for 1000 steps with 4000 atoms Performance: 54.060 ns/day, 0.444 hours/ns, 625.694 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2243 | 1.2243 | 1.2243 | 0.0 | 76.60 Neigh | 0.079578 | 0.079578 | 0.079578 | 0.0 | 4.98 Comm | 0.022082 | 0.022082 | 0.022082 | 0.0 | 1.38 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2524 | 0.2524 | 0.2524 | 0.0 | 15.79 Other | | 0.0198 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1640 ave 1640 max 1640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16460 ave 16460 max 16460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16460 Ave neighs/atom = 4.115 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.884257690969, Press = 45.7137252862113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.713 | 5.713 | 5.713 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 127.40768 127.40768 -19.508218 -19.508218 284.21878 284.21878 10907693 10907693 12.80197 12.80197 30000 129.76973 129.76973 -17.149717 -17.149717 284.22563 284.22563 12866722 12866722 11.21442 11.21442 Loop time of 1.47067 on 1 procs for 1000 steps with 4000 atoms Performance: 58.749 ns/day, 0.409 hours/ns, 679.963 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0559 | 1.0559 | 1.0559 | 0.0 | 71.80 Neigh | 0.071526 | 0.071526 | 0.071526 | 0.0 | 4.86 Comm | 0.031845 | 0.031845 | 0.031845 | 0.0 | 2.17 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.29167 | 0.29167 | 0.29167 | 0.0 | 19.83 Other | | 0.01972 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1506 ave 1506 max 1506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14166 ave 14166 max 14166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14166 Ave neighs/atom = 3.5415 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.84387685036, Press = 44.379367037054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.751 | 5.751 | 5.751 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 129.76973 129.76973 -17.149717 -17.149717 284.22563 284.22563 12866722 12866722 11.21442 11.21442 31000 135.80461 135.80461 -14.584087 -14.584087 290.93714 290.93714 15191784 15191784 9.68771 9.68771 Loop time of 1.40437 on 1 procs for 1000 steps with 4000 atoms Performance: 61.522 ns/day, 0.390 hours/ns, 712.062 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0076 | 1.0076 | 1.0076 | 0.0 | 71.75 Neigh | 0.066949 | 0.066949 | 0.066949 | 0.0 | 4.77 Comm | 0.02562 | 0.02562 | 0.02562 | 0.0 | 1.82 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.28503 | 0.28503 | 0.28503 | 0.0 | 20.30 Other | | 0.01912 | | | 1.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1406 ave 1406 max 1406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11978 ave 11978 max 11978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11978 Ave neighs/atom = 2.9945 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.811904121671, Press = 43.0840489396909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.793 | 5.793 | 5.793 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 135.80461 135.80461 -14.584087 -14.584087 290.93714 290.93714 15191784 15191784 9.68771 9.68771 32000 138.99651 138.99651 -12.696223 -12.696223 293.45988 293.45988 17922196 17922196 8.2953213 8.2953213 Loop time of 1.22673 on 1 procs for 1000 steps with 4000 atoms Performance: 70.431 ns/day, 0.341 hours/ns, 815.175 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86851 | 0.86851 | 0.86851 | 0.0 | 70.80 Neigh | 0.065191 | 0.065191 | 0.065191 | 0.0 | 5.31 Comm | 0.019557 | 0.019557 | 0.019557 | 0.0 | 1.59 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.24347 | 0.24347 | 0.24347 | 0.0 | 19.85 Other | | 0.02996 | | | 2.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1322 ave 1322 max 1322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10412 ave 10412 max 10412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10412 Ave neighs/atom = 2.603 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.820999562418, Press = 41.8245705733732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.84 | 5.84 | 5.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 138.99651 138.99651 -12.696223 -12.696223 293.45988 293.45988 17922196 17922196 8.2953213 8.2953213 33000 140.69357 140.69357 -10.812538 -10.812538 293.09885 293.09885 21174125 21174125 7.1346366 7.1346366 Loop time of 1.28783 on 1 procs for 1000 steps with 4000 atoms Performance: 67.089 ns/day, 0.358 hours/ns, 776.498 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87766 | 0.87766 | 0.87766 | 0.0 | 68.15 Neigh | 0.083837 | 0.083837 | 0.083837 | 0.0 | 6.51 Comm | 0.019267 | 0.019267 | 0.019267 | 0.0 | 1.50 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.28732 | 0.28732 | 0.28732 | 0.0 | 22.31 Other | | 0.0197 | | | 1.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1235 ave 1235 max 1235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8778 ave 8778 max 8778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8778 Ave neighs/atom = 2.1945 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.838879154634, Press = 40.6122192521789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.917 | 5.917 | 5.917 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 140.69357 140.69357 -10.812538 -10.812538 293.09885 293.09885 21174125 21174125 7.1346366 7.1346366 34000 141.66758 141.66758 -8.8150022 -8.8150022 291.11876 291.11876 25019530 25019530 6.1397426 6.1397426 Loop time of 1.03155 on 1 procs for 1000 steps with 4000 atoms Performance: 83.757 ns/day, 0.287 hours/ns, 969.415 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67747 | 0.67747 | 0.67747 | 0.0 | 65.67 Neigh | 0.065164 | 0.065164 | 0.065164 | 0.0 | 6.32 Comm | 0.026727 | 0.026727 | 0.026727 | 0.0 | 2.59 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24363 | 0.24363 | 0.24363 | 0.0 | 23.62 Other | | 0.01851 | | | 1.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7462 ave 7462 max 7462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7462 Ave neighs/atom = 1.8655 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.852072059602, Press = 39.4449348788778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.974 | 5.974 | 5.974 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 141.66758 141.66758 -8.8150022 -8.8150022 291.11876 291.11876 25019530 25019530 6.1397426 6.1397426 35000 143.37991 143.37991 -7.5257699 -7.5257699 291.93728 291.93728 29540572 29540572 5.1709375 5.1709375 Loop time of 1.00147 on 1 procs for 1000 steps with 4000 atoms Performance: 86.273 ns/day, 0.278 hours/ns, 998.531 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64776 | 0.64776 | 0.64776 | 0.0 | 64.68 Neigh | 0.071351 | 0.071351 | 0.071351 | 0.0 | 7.12 Comm | 0.017339 | 0.017339 | 0.017339 | 0.0 | 1.73 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.24642 | 0.24642 | 0.24642 | 0.0 | 24.61 Other | | 0.01848 | | | 1.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1102 ave 1102 max 1102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6310 ave 6310 max 6310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6310 Ave neighs/atom = 1.5775 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.841565171271, Press = 38.3215243212534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.069 | 6.069 | 6.069 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 143.37991 143.37991 -7.5257699 -7.5257699 291.93728 291.93728 29540572 29540572 5.1709375 5.1709375 36000 144.53622 144.53622 -6.6503489 -6.6503489 292.48068 292.48068 34860360 34860360 4.4247621 4.4247621 Loop time of 1.6122 on 1 procs for 1000 steps with 4000 atoms Performance: 53.591 ns/day, 0.448 hours/ns, 620.270 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92182 | 0.92182 | 0.92182 | 0.0 | 57.18 Neigh | 0.13286 | 0.13286 | 0.13286 | 0.0 | 8.24 Comm | 0.038733 | 0.038733 | 0.038733 | 0.0 | 2.40 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.48761 | 0.48761 | 0.48761 | 0.0 | 30.24 Other | | 0.03113 | | | 1.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1029 ave 1029 max 1029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5370 ave 5370 max 5370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5370 Ave neighs/atom = 1.3425 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.81761728187, Press = 37.2430169021553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.175 | 6.175 | 6.175 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 144.53622 144.53622 -6.6503489 -6.6503489 292.48068 292.48068 34860360 34860360 4.4247621 4.4247621 37000 144.57165 144.57165 -6.091308 -6.091308 291.46772 291.46772 41194694 41194694 3.7067296 3.7067296 Loop time of 1.11064 on 1 procs for 1000 steps with 4000 atoms Performance: 77.793 ns/day, 0.309 hours/ns, 900.383 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67374 | 0.67374 | 0.67374 | 0.0 | 60.66 Neigh | 0.12588 | 0.12588 | 0.12588 | 0.0 | 11.33 Comm | 0.025173 | 0.025173 | 0.025173 | 0.0 | 2.27 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.26796 | 0.26796 | 0.26796 | 0.0 | 24.13 Other | | 0.01783 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 982 ave 982 max 982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4478 Ave neighs/atom = 1.1195 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.858068436438, Press = 36.21151629311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.252 | 6.252 | 6.252 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 144.57165 144.57165 -6.091308 -6.091308 291.46772 291.46772 41194694 41194694 3.7067296 3.7067296 38000 141.83934 141.83934 -5.1085739 -5.1085739 284.2807 284.2807 48597146 48597146 3.1421705 3.1421705 Loop time of 1.09082 on 1 procs for 1000 steps with 4000 atoms Performance: 79.206 ns/day, 0.303 hours/ns, 916.737 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66372 | 0.66372 | 0.66372 | 0.0 | 60.85 Neigh | 0.090837 | 0.090837 | 0.090837 | 0.0 | 8.33 Comm | 0.028936 | 0.028936 | 0.028936 | 0.0 | 2.65 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.27614 | 0.27614 | 0.27614 | 0.0 | 25.32 Other | | 0.03115 | | | 2.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 937 ave 937 max 937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3840 Ave neighs/atom = 0.96 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.823903124343, Press = 35.2222826852557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.422 | 6.422 | 6.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 141.83934 141.83934 -5.1085739 -5.1085739 284.2807 284.2807 48597146 48597146 3.1421705 3.1421705 39000 147.47698 147.47698 -4.4455218 -4.4455218 293.90438 293.90438 57355377 57355377 2.7383293 2.7383293 Loop time of 0.913483 on 1 procs for 1000 steps with 4000 atoms Performance: 94.583 ns/day, 0.254 hours/ns, 1094.711 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5384 | 0.5384 | 0.5384 | 0.0 | 58.94 Neigh | 0.080858 | 0.080858 | 0.080858 | 0.0 | 8.85 Comm | 0.015568 | 0.015568 | 0.015568 | 0.0 | 1.70 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.26044 | 0.26044 | 0.26044 | 0.0 | 28.51 Other | | 0.01817 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 884 ave 884 max 884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3340 Ave neighs/atom = 0.835 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.815948997515, Press = 34.276705079547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.565 | 6.565 | 6.565 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 147.47698 147.47698 -4.4455218 -4.4455218 293.90438 293.90438 57355377 57355377 2.7383293 2.7383293 40000 148.25926 148.25926 -3.9520115 -3.9520115 294.46304 294.46304 67633427 67633427 2.3434504 2.3434504 Loop time of 0.883141 on 1 procs for 1000 steps with 4000 atoms Performance: 97.833 ns/day, 0.245 hours/ns, 1132.322 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49018 | 0.49018 | 0.49018 | 0.0 | 55.50 Neigh | 0.09734 | 0.09734 | 0.09734 | 0.0 | 11.02 Comm | 0.015115 | 0.015115 | 0.015115 | 0.0 | 1.71 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.26295 | 0.26295 | 0.26295 | 0.0 | 29.77 Other | | 0.01752 | | | 1.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 846 ave 846 max 846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2874 ave 2874 max 2874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2874 Ave neighs/atom = 0.7185 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.788143835951, Press = 33.3718009230645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.722 | 6.722 | 6.722 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 148.25926 148.25926 -3.9520115 -3.9520115 294.46304 294.46304 67633427 67633427 2.3434504 2.3434504 41000 148.76519 148.76519 -3.4854308 -3.4854308 294.53914 294.53914 79763268 79763268 1.9912987 1.9912987 Loop time of 0.839833 on 1 procs for 1000 steps with 4000 atoms Performance: 102.878 ns/day, 0.233 hours/ns, 1190.713 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46788 | 0.46788 | 0.46788 | 0.0 | 55.71 Neigh | 0.090946 | 0.090946 | 0.090946 | 0.0 | 10.83 Comm | 0.015219 | 0.015219 | 0.015219 | 0.0 | 1.81 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.24829 | 0.24829 | 0.24829 | 0.0 | 29.56 Other | | 0.01745 | | | 2.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 793 ave 793 max 793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2446 ave 2446 max 2446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2446 Ave neighs/atom = 0.6115 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.779830855689, Press = 32.5068941996768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.952 | 6.952 | 6.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 148.76519 148.76519 -3.4854308 -3.4854308 294.53914 294.53914 79763268 79763268 1.9912987 1.9912987 42000 149.94782 149.94782 -2.814366 -2.814366 295.52881 295.52881 94092553 94092553 1.6971641 1.6971641 Loop time of 0.888611 on 1 procs for 1000 steps with 4000 atoms Performance: 97.230 ns/day, 0.247 hours/ns, 1125.352 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48269 | 0.48269 | 0.48269 | 0.0 | 54.32 Neigh | 0.10992 | 0.10992 | 0.10992 | 0.0 | 12.37 Comm | 0.027955 | 0.027955 | 0.027955 | 0.0 | 3.15 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.25061 | 0.25061 | 0.25061 | 0.0 | 28.20 Other | | 0.01739 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2040 ave 2040 max 2040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2040 Ave neighs/atom = 0.51 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.806195705681, Press = 31.6802356169518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.21 | 7.21 | 7.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 149.94782 149.94782 -2.814366 -2.814366 295.52881 295.52881 94092553 94092553 1.6971641 1.6971641 43000 147.57239 147.57239 -2.2796736 -2.2796736 289.89899 289.89899 1.1086205e+08 1.1086205e+08 1.4229909 1.4229909 Loop time of 1.32105 on 1 procs for 1000 steps with 4000 atoms Performance: 65.403 ns/day, 0.367 hours/ns, 756.976 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69881 | 0.69881 | 0.69881 | 0.0 | 52.90 Neigh | 0.13373 | 0.13373 | 0.13373 | 0.0 | 10.12 Comm | 0.021365 | 0.021365 | 0.021365 | 0.0 | 1.62 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.40838 | 0.40838 | 0.40838 | 0.0 | 30.91 Other | | 0.05871 | | | 4.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 696 ave 696 max 696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1752 ave 1752 max 1752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1752 Ave neighs/atom = 0.438 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.768651228919, Press = 30.8893538579121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.496 | 7.496 | 7.496 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 147.57239 147.57239 -2.2796736 -2.2796736 289.89899 289.89899 1.1086205e+08 1.1086205e+08 1.4229909 1.4229909 44000 144.76828 144.76828 -2.059029 -2.059029 284.04739 284.04739 1.3059277e+08 1.3059277e+08 1.1763474 1.1763474 Loop time of 1.08362 on 1 procs for 1000 steps with 4000 atoms Performance: 79.732 ns/day, 0.301 hours/ns, 922.829 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52359 | 0.52359 | 0.52359 | 0.0 | 48.32 Neigh | 0.15574 | 0.15574 | 0.15574 | 0.0 | 14.37 Comm | 0.026291 | 0.026291 | 0.026291 | 0.0 | 2.43 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.36114 | 0.36114 | 0.36114 | 0.0 | 33.33 Other | | 0.01677 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 647 ave 647 max 647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1468 ave 1468 max 1468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1468 Ave neighs/atom = 0.367 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.74253527589, Press = 30.1330922795266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.811 | 7.811 | 7.811 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 144.76828 144.76828 -2.059029 -2.059029 284.04739 284.04739 1.3059277e+08 1.3059277e+08 1.1763474 1.1763474 45000 149.64231 149.64231 -1.7498087 -1.7498087 292.87833 292.87833 1.53864e+08 1.53864e+08 1.0337344 1.0337344 Loop time of 0.870303 on 1 procs for 1000 steps with 4000 atoms Performance: 99.276 ns/day, 0.242 hours/ns, 1149.025 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42988 | 0.42988 | 0.42988 | 0.0 | 49.39 Neigh | 0.14983 | 0.14983 | 0.14983 | 0.0 | 17.22 Comm | 0.013564 | 0.013564 | 0.013564 | 0.0 | 1.56 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.26087 | 0.26087 | 0.26087 | 0.0 | 29.97 Other | | 0.01612 | | | 1.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 619 ave 619 max 619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1246 ave 1246 max 1246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246 Ave neighs/atom = 0.3115 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.73530325183, Press = 29.40982671555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.158 | 8.158 | 8.158 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 149.64231 149.64231 -1.7498087 -1.7498087 292.87833 292.87833 1.53864e+08 1.53864e+08 1.0337344 1.0337344 46000 149.90956 149.90956 -1.4488475 -1.4488475 292.81311 292.81311 1.8126948e+08 1.8126948e+08 0.87913263 0.87913263 Loop time of 1.66472 on 1 procs for 1000 steps with 4000 atoms Performance: 51.901 ns/day, 0.462 hours/ns, 600.701 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87927 | 0.87927 | 0.87927 | 0.0 | 52.82 Neigh | 0.28761 | 0.28761 | 0.28761 | 0.0 | 17.28 Comm | 0.03837 | 0.03837 | 0.03837 | 0.0 | 2.30 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.44309 | 0.44309 | 0.44309 | 0.0 | 26.62 Other | | 0.01634 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1052 Ave neighs/atom = 0.263 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.761928241339, Press = 28.7176459425385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.637 | 8.637 | 8.637 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 149.90956 149.90956 -1.4488475 -1.4488475 292.81311 292.81311 1.8126948e+08 1.8126948e+08 0.87913263 0.87913263 47000 151.24041 151.24041 -1.3140657 -1.3140657 295.12697 295.12697 2.1334163e+08 2.1334163e+08 0.75595857 0.75595857 Loop time of 1.12519 on 1 procs for 1000 steps with 4000 atoms Performance: 76.787 ns/day, 0.313 hours/ns, 888.736 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50974 | 0.50974 | 0.50974 | 0.0 | 45.30 Neigh | 0.25676 | 0.25676 | 0.25676 | 0.0 | 22.82 Comm | 0.013332 | 0.013332 | 0.013332 | 0.0 | 1.18 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.32828 | 0.32828 | 0.32828 | 0.0 | 29.18 Other | | 0.01703 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 556 ave 556 max 556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 876 ave 876 max 876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 876 Ave neighs/atom = 0.219 Neighbor list builds = 52 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.772815317154, Press = 28.0548307447121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.17 | 9.17 | 9.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 151.24041 151.24041 -1.3140657 -1.3140657 295.12697 295.12697 2.1334163e+08 2.1334163e+08 0.75595857 0.75595857 48000 152.54767 152.54767 -1.1064973 -1.1064973 297.25441 297.25441 2.5106261e+08 2.5106261e+08 0.64772634 0.64772634 Loop time of 0.85733 on 1 procs for 1000 steps with 4000 atoms Performance: 100.778 ns/day, 0.238 hours/ns, 1166.412 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36604 | 0.36604 | 0.36604 | 0.0 | 42.70 Neigh | 0.18229 | 0.18229 | 0.18229 | 0.0 | 21.26 Comm | 0.012317 | 0.012317 | 0.012317 | 0.0 | 1.44 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.2817 | 0.2817 | 0.2817 | 0.0 | 32.86 Other | | 0.01494 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 514 ave 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 762 ave 762 max 762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 762 Ave neighs/atom = 0.1905 Neighbor list builds = 55 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 251062608.23041 A^3 has become larger than 234283138.936338 A^3. Aborting calculation. Total wall time: 0:04:16