# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.653579071164131*${_u_distance} variable latticeconst_converted equal 5.653579071164131*1 lattice fcc ${latticeconst_converted} lattice fcc 5.65357907116413 Lattice spacing in x,y,z = 5.65358 5.65358 5.65358 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.5358 56.5358 56.5358) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00105381 secs variable mass_converted equal 83.798*${_u_mass} variable mass_converted equal 83.798*1 kim_interactions Kr #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Kr__MO_995724792024_004 pair_coeff * * Kr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 83.798 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 180705.100868827 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 180705.100868827*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 180705.100868827 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.91 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 -270.11609 -270.11609 -431.98687 -431.98687 313.15 313.15 180705.1 180705.1 956.79109 956.79109 1000 -107.57902 -107.57902 -259.9333 -259.9333 294.73968 294.73968 244291.92 244291.92 1347.6148 1347.6148 Loop time of 31.5629 on 1 procs for 1000 steps with 4000 atoms Performance: 2.737 ns/day, 8.767 hours/ns, 31.683 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.089 | 30.089 | 30.089 | 0.0 | 95.33 Neigh | 0.71628 | 0.71628 | 0.71628 | 0.0 | 2.27 Comm | 0.14051 | 0.14051 | 0.14051 | 0.0 | 0.45 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.54106 | 0.54106 | 0.54106 | 0.0 | 1.71 Other | | 0.07547 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6406 ave 6406 max 6406 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: 470462 ave 470462 max 470462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470462 Ave neighs/atom = 117.615 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.866 | 5.866 | 5.866 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -107.57902 -107.57902 -259.9333 -259.9333 294.73968 294.73968 244291.92 244291.92 1347.6148 1347.6148 2000 -36.639799 -36.639799 -195.53689 -195.53689 307.39721 307.39721 316446.45 316446.45 686.09915 686.09915 Loop time of 35.759 on 1 procs for 1000 steps with 4000 atoms Performance: 2.416 ns/day, 9.933 hours/ns, 27.965 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.994 | 33.994 | 33.994 | 0.0 | 95.07 Neigh | 0.86995 | 0.86995 | 0.86995 | 0.0 | 2.43 Comm | 0.19416 | 0.19416 | 0.19416 | 0.0 | 0.54 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.65655 | 0.65655 | 0.65655 | 0.0 | 1.84 Other | | 0.04384 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5910 ave 5910 max 5910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358636 ave 358636 max 358636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358636 Ave neighs/atom = 89.659 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.869 | 5.869 | 5.869 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36.639799 -36.639799 -195.53689 -195.53689 307.39721 307.39721 316446.45 316446.45 686.09915 686.09915 3000 3.0744672 3.0744672 -160.728 -160.728 316.88699 316.88699 384626.9 384626.9 422.26321 422.26321 Loop time of 18.2443 on 1 procs for 1000 steps with 4000 atoms Performance: 4.736 ns/day, 5.068 hours/ns, 54.812 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.206 | 17.206 | 17.206 | 0.0 | 94.31 Neigh | 0.39765 | 0.39765 | 0.39765 | 0.0 | 2.18 Comm | 0.13031 | 0.13031 | 0.13031 | 0.0 | 0.71 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.46589 | 0.46589 | 0.46589 | 0.0 | 2.55 Other | | 0.04403 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5481 ave 5481 max 5481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292266 ave 292266 max 292266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292266 Ave neighs/atom = 73.0665 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.872 | 5.872 | 5.872 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 3.0744672 3.0744672 -160.728 -160.728 316.88699 316.88699 384626.9 384626.9 422.26321 422.26321 4000 24.600343 24.600343 -136.31832 -136.31832 311.30807 311.30807 453060.47 453060.47 299.7521 299.7521 Loop time of 10.0695 on 1 procs for 1000 steps with 4000 atoms Performance: 8.580 ns/day, 2.797 hours/ns, 99.310 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4631 | 9.4631 | 9.4631 | 0.0 | 93.98 Neigh | 0.21584 | 0.21584 | 0.21584 | 0.0 | 2.14 Comm | 0.079532 | 0.079532 | 0.079532 | 0.0 | 0.79 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.28454 | 0.28454 | 0.28454 | 0.0 | 2.83 Other | | 0.02646 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5142 ave 5142 max 5142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 250256 ave 250256 max 250256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250256 Ave neighs/atom = 62.564 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.872 | 5.872 | 5.872 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 24.600343 24.600343 -136.31832 -136.31832 311.30807 311.30807 453060.47 453060.47 299.7521 299.7521 5000 45.408743 45.408743 -116.97003 -116.97003 314.13275 314.13275 530793.47 530793.47 245.52779 245.52779 Loop time of 9.35222 on 1 procs for 1000 steps with 4000 atoms Performance: 9.238 ns/day, 2.598 hours/ns, 106.926 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7088 | 8.7088 | 8.7088 | 0.0 | 93.12 Neigh | 0.23098 | 0.23098 | 0.23098 | 0.0 | 2.47 Comm | 0.053343 | 0.053343 | 0.053343 | 0.0 | 0.57 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.32112 | 0.32112 | 0.32112 | 0.0 | 3.43 Other | | 0.03798 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4910 ave 4910 max 4910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214166 ave 214166 max 214166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214166 Ave neighs/atom = 53.5415 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.55615746375, Press = 248.615509792962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.876 | 5.876 | 5.876 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 45.408743 45.408743 -116.97003 -116.97003 314.13275 314.13275 530793.47 530793.47 245.52779 245.52779 6000 61.705546 61.705546 -101.75892 -101.75892 316.23309 316.23309 619243.27 619243.27 201.76109 201.76109 Loop time of 13.809 on 1 procs for 1000 steps with 4000 atoms Performance: 6.257 ns/day, 3.836 hours/ns, 72.417 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.807 | 12.807 | 12.807 | 0.0 | 92.74 Neigh | 0.33924 | 0.33924 | 0.33924 | 0.0 | 2.46 Comm | 0.15895 | 0.15895 | 0.15895 | 0.0 | 1.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.46054 | 0.46054 | 0.46054 | 0.0 | 3.34 Other | | 0.0432 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184078 ave 184078 max 184078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184078 Ave neighs/atom = 46.0195 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.181289407613, Press = 231.019476233914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 61.705546 61.705546 -101.75892 -101.75892 316.23309 316.23309 619243.27 619243.27 201.76109 201.76109 7000 72.929128 72.929128 -87.669902 -87.669902 310.68971 310.68971 723240.43 723240.43 177.21471 177.21471 Loop time of 7.44905 on 1 procs for 1000 steps with 4000 atoms Performance: 11.599 ns/day, 2.069 hours/ns, 134.245 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8426 | 6.8426 | 6.8426 | 0.0 | 91.86 Neigh | 0.2001 | 0.2001 | 0.2001 | 0.0 | 2.69 Comm | 0.051278 | 0.051278 | 0.051278 | 0.0 | 0.69 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.33032 | 0.33032 | 0.33032 | 0.0 | 4.43 Other | | 0.02473 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4287 ave 4287 max 4287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157338 ave 157338 max 157338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157338 Ave neighs/atom = 39.3345 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.250033623883, Press = 216.302246116858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.885 | 5.885 | 5.885 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 72.929128 72.929128 -87.669902 -87.669902 310.68971 310.68971 723240.43 723240.43 177.21471 177.21471 8000 85.650562 85.650562 -75.756026 -75.756026 312.25199 312.25199 844159.61 844159.61 153.09089 153.09089 Loop time of 6.18756 on 1 procs for 1000 steps with 4000 atoms Performance: 13.963 ns/day, 1.719 hours/ns, 161.615 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.545 | 5.545 | 5.545 | 0.0 | 89.61 Neigh | 0.1926 | 0.1926 | 0.1926 | 0.0 | 3.11 Comm | 0.083754 | 0.083754 | 0.083754 | 0.0 | 1.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34128 | 0.34128 | 0.34128 | 0.0 | 5.52 Other | | 0.02493 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4036 ave 4036 max 4036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134834 ave 134834 max 134834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134834 Ave neighs/atom = 33.7085 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.001334896659, Press = 202.207091026276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.885 | 5.885 | 5.885 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 85.650562 85.650562 -75.756026 -75.756026 312.25199 312.25199 844159.61 844159.61 153.09089 153.09089 9000 98.261562 98.261562 -64.809803 -64.809803 315.47261 315.47261 985906.74 985906.74 138.3704 138.3704 Loop time of 5.80446 on 1 procs for 1000 steps with 4000 atoms Performance: 14.885 ns/day, 1.612 hours/ns, 172.281 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2595 | 5.2595 | 5.2595 | 0.0 | 90.61 Neigh | 0.19774 | 0.19774 | 0.19774 | 0.0 | 3.41 Comm | 0.043847 | 0.043847 | 0.043847 | 0.0 | 0.76 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.27946 | 0.27946 | 0.27946 | 0.0 | 4.81 Other | | 0.0239 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116834 ave 116834 max 116834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116834 Ave neighs/atom = 29.2085 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.956917666203, Press = 189.584122966976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.891 | 5.891 | 5.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 98.261562 98.261562 -64.809803 -64.809803 315.47261 315.47261 985906.74 985906.74 138.3704 138.3704 10000 107.07027 107.07027 -56.769998 -56.769998 316.96011 316.96011 1151495.3 1151495.3 119.74322 119.74322 Loop time of 5.10641 on 1 procs for 1000 steps with 4000 atoms Performance: 16.920 ns/day, 1.418 hours/ns, 195.832 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5901 | 4.5901 | 4.5901 | 0.0 | 89.89 Neigh | 0.16995 | 0.16995 | 0.16995 | 0.0 | 3.33 Comm | 0.042199 | 0.042199 | 0.042199 | 0.0 | 0.83 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.28004 | 0.28004 | 0.28004 | 0.0 | 5.48 Other | | 0.024 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3555 ave 3555 max 3555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99596 ave 99596 max 99596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99596 Ave neighs/atom = 24.899 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.990028441013, Press = 177.727690933899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.896 | 5.896 | 5.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 107.07027 107.07027 -56.769998 -56.769998 316.96011 316.96011 1151495.3 1151495.3 119.74322 119.74322 11000 111.65698 111.65698 -48.909824 -48.909824 310.62737 310.62737 1349970.8 1349970.8 108.26404 108.26404 Loop time of 4.36859 on 1 procs for 1000 steps with 4000 atoms Performance: 19.778 ns/day, 1.213 hours/ns, 228.907 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8662 | 3.8662 | 3.8662 | 0.0 | 88.50 Neigh | 0.15826 | 0.15826 | 0.15826 | 0.0 | 3.62 Comm | 0.03991 | 0.03991 | 0.03991 | 0.0 | 0.91 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28034 | 0.28034 | 0.28034 | 0.0 | 6.42 Other | | 0.02379 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85380 ave 85380 max 85380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85380 Ave neighs/atom = 21.345 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.089165245512, Press = 167.602281985321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.903 | 5.903 | 5.903 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 111.65698 111.65698 -48.909824 -48.909824 310.62737 310.62737 1349970.8 1349970.8 108.26404 108.26404 12000 117.66149 117.66149 -42.116003 -42.116003 309.10039 309.10039 1585982.5 1585982.5 92.901324 92.901324 Loop time of 3.89832 on 1 procs for 1000 steps with 4000 atoms Performance: 22.163 ns/day, 1.083 hours/ns, 256.520 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3361 | 3.3361 | 3.3361 | 0.0 | 85.58 Neigh | 0.16194 | 0.16194 | 0.16194 | 0.0 | 4.15 Comm | 0.038629 | 0.038629 | 0.038629 | 0.0 | 0.99 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.32475 | 0.32475 | 0.32475 | 0.0 | 8.33 Other | | 0.03688 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3130 ave 3130 max 3130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72990 ave 72990 max 72990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72990 Ave neighs/atom = 18.2475 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.157135469081, Press = 158.386499323119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.91 | 5.91 | 5.91 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 117.66149 117.66149 -42.116003 -42.116003 309.10039 309.10039 1585982.5 1585982.5 92.901324 92.901324 13000 124.98679 124.98679 -35.816971 -35.816971 311.08577 311.08577 1861487.7 1861487.7 78.798436 78.798436 Loop time of 3.53314 on 1 procs for 1000 steps with 4000 atoms Performance: 24.454 ns/day, 0.981 hours/ns, 283.035 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0312 | 3.0312 | 3.0312 | 0.0 | 85.79 Neigh | 0.14294 | 0.14294 | 0.14294 | 0.0 | 4.05 Comm | 0.036265 | 0.036265 | 0.036265 | 0.0 | 1.03 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29925 | 0.29925 | 0.29925 | 0.0 | 8.47 Other | | 0.02342 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 15.6905 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.084819685829, Press = 149.566496358554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.917 | 5.917 | 5.917 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 124.98679 124.98679 -35.816971 -35.816971 311.08577 311.08577 1861487.7 1861487.7 78.798436 78.798436 14000 130.96307 130.96307 -31.178291 -31.178291 313.67345 313.67345 2184386.6 2184386.6 69.509042 69.509042 Loop time of 2.69872 on 1 procs for 1000 steps with 4000 atoms Performance: 32.015 ns/day, 0.750 hours/ns, 370.546 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2619 | 2.2619 | 2.2619 | 0.0 | 83.81 Neigh | 0.11732 | 0.11732 | 0.11732 | 0.0 | 4.35 Comm | 0.034129 | 0.034129 | 0.034129 | 0.0 | 1.26 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.26333 | 0.26333 | 0.26333 | 0.0 | 9.76 Other | | 0.022 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2755 ave 2755 max 2755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53170 ave 53170 max 53170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53170 Ave neighs/atom = 13.2925 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.896416881721, Press = 141.31554886109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.925 | 5.925 | 5.925 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 130.96307 130.96307 -31.178291 -31.178291 313.67345 313.67345 2184386.6 2184386.6 69.509042 69.509042 15000 135.62945 135.62945 -26.649274 -26.649274 313.9392 313.9392 2572071 2572071 61.498693 61.498693 Loop time of 2.41424 on 1 procs for 1000 steps with 4000 atoms Performance: 35.788 ns/day, 0.671 hours/ns, 414.209 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9917 | 1.9917 | 1.9917 | 0.0 | 82.50 Neigh | 0.11508 | 0.11508 | 0.11508 | 0.0 | 4.77 Comm | 0.033106 | 0.033106 | 0.033106 | 0.0 | 1.37 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.25241 | 0.25241 | 0.25241 | 0.0 | 10.45 Other | | 0.02194 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2615 ave 2615 max 2615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45532 ave 45532 max 45532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45532 Ave neighs/atom = 11.383 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.918960760641, Press = 133.876690491739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.943 | 5.943 | 5.943 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 135.62945 135.62945 -26.649274 -26.649274 313.9392 313.9392 2572071 2572071 61.498693 61.498693 16000 138.02533 138.02533 -22.928789 -22.928789 311.37665 311.37665 3024886.7 3024886.7 52.085788 52.085788 Loop time of 2.24004 on 1 procs for 1000 steps with 4000 atoms Performance: 38.571 ns/day, 0.622 hours/ns, 446.420 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8131 | 1.8131 | 1.8131 | 0.0 | 80.94 Neigh | 0.10795 | 0.10795 | 0.10795 | 0.0 | 4.82 Comm | 0.031178 | 0.031178 | 0.031178 | 0.0 | 1.39 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.26613 | 0.26613 | 0.26613 | 0.0 | 11.88 Other | | 0.02157 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2445 ave 2445 max 2445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38642 ave 38642 max 38642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38642 Ave neighs/atom = 9.6605 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.819454566896, Press = 126.860344973408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.953 | 5.953 | 5.953 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 138.02533 138.02533 -22.928789 -22.928789 311.37665 311.37665 3024886.7 3024886.7 52.085788 52.085788 17000 142.33563 142.33563 -19.517928 -19.517928 313.11667 313.11667 3560723.5 3560723.5 44.529764 44.529764 Loop time of 2.68465 on 1 procs for 1000 steps with 4000 atoms Performance: 32.183 ns/day, 0.746 hours/ns, 372.488 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1773 | 2.1773 | 2.1773 | 0.0 | 81.10 Neigh | 0.11391 | 0.11391 | 0.11391 | 0.0 | 4.24 Comm | 0.030111 | 0.030111 | 0.030111 | 0.0 | 1.12 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.34162 | 0.34162 | 0.34162 | 0.0 | 12.72 Other | | 0.02166 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2332 ave 2332 max 2332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33128 ave 33128 max 33128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33128 Ave neighs/atom = 8.282 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.69921152781, Press = 120.376249719376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.964 | 5.964 | 5.964 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 142.33563 142.33563 -19.517928 -19.517928 313.11667 313.11667 3560723.5 3560723.5 44.529764 44.529764 18000 145.31234 145.31234 -16.829167 -16.829167 313.67374 313.67374 4191389.2 4191389.2 39.416432 39.416432 Loop time of 2.14788 on 1 procs for 1000 steps with 4000 atoms Performance: 40.226 ns/day, 0.597 hours/ns, 465.576 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7234 | 1.7234 | 1.7234 | 0.0 | 80.24 Neigh | 0.097334 | 0.097334 | 0.097334 | 0.0 | 4.53 Comm | 0.028617 | 0.028617 | 0.028617 | 0.0 | 1.33 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.27705 | 0.27705 | 0.27705 | 0.0 | 12.90 Other | | 0.02139 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28500 ave 28500 max 28500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28500 Ave neighs/atom = 7.125 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.729990836958, Press = 114.350387639628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.987 | 5.987 | 5.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 145.31234 145.31234 -16.829167 -16.829167 313.67374 313.67374 4191389.2 4191389.2 39.416432 39.416432 19000 148.50239 148.50239 -14.723758 -14.723758 315.77205 315.77205 4938004.4 4938004.4 33.741314 33.741314 Loop time of 2.15066 on 1 procs for 1000 steps with 4000 atoms Performance: 40.174 ns/day, 0.597 hours/ns, 464.974 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6836 | 1.6836 | 1.6836 | 0.0 | 78.28 Neigh | 0.10125 | 0.10125 | 0.10125 | 0.0 | 4.71 Comm | 0.02758 | 0.02758 | 0.02758 | 0.0 | 1.28 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.30494 | 0.30494 | 0.30494 | 0.0 | 14.18 Other | | 0.03326 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2066 ave 2066 max 2066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24332 ave 24332 max 24332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24332 Ave neighs/atom = 6.083 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.802889625651, Press = 108.7759026772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6 | 6 | 6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 148.50239 148.50239 -14.723758 -14.723758 315.77205 315.77205 4938004.4 4938004.4 33.741314 33.741314 20000 148.57515 148.57515 -11.9811 -11.9811 310.60696 310.60696 5814729.6 5814729.6 28.438331 28.438331 Loop time of 1.65848 on 1 procs for 1000 steps with 4000 atoms Performance: 52.096 ns/day, 0.461 hours/ns, 602.960 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2625 | 1.2625 | 1.2625 | 0.0 | 76.12 Neigh | 0.074544 | 0.074544 | 0.074544 | 0.0 | 4.49 Comm | 0.026628 | 0.026628 | 0.026628 | 0.0 | 1.61 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.25468 | 0.25468 | 0.25468 | 0.0 | 15.36 Other | | 0.04012 | | | 2.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1945 ave 1945 max 1945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20674 ave 20674 max 20674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20674 Ave neighs/atom = 5.1685 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.773604992845, Press = 103.585790176283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.028 | 6.028 | 6.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 148.57515 148.57515 -11.9811 -11.9811 310.60696 310.60696 5814729.6 5814729.6 28.438331 28.438331 21000 152.38938 152.38938 -10.533392 -10.533392 315.18515 315.18515 6851993.6 6851993.6 24.3989 24.3989 Loop time of 1.46822 on 1 procs for 1000 steps with 4000 atoms Performance: 58.847 ns/day, 0.408 hours/ns, 681.096 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0926 | 1.0926 | 1.0926 | 0.0 | 74.42 Neigh | 0.075048 | 0.075048 | 0.075048 | 0.0 | 5.11 Comm | 0.025402 | 0.025402 | 0.025402 | 0.0 | 1.73 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25391 | 0.25391 | 0.25391 | 0.0 | 17.29 Other | | 0.02119 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1797 ave 1797 max 1797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17596 ave 17596 max 17596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17596 Ave neighs/atom = 4.399 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.792917445079, Press = 98.7767515681752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.043 | 6.043 | 6.043 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 152.38938 152.38938 -10.533392 -10.533392 315.18515 315.18515 6851993.6 6851993.6 24.3989 24.3989 22000 152.25845 152.25845 -9.0011454 -9.0011454 311.96762 311.96762 8072273.9 8072273.9 20.385249 20.385249 Loop time of 1.37898 on 1 procs for 1000 steps with 4000 atoms Performance: 62.655 ns/day, 0.383 hours/ns, 725.171 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0035 | 1.0035 | 1.0035 | 0.0 | 72.77 Neigh | 0.070251 | 0.070251 | 0.070251 | 0.0 | 5.09 Comm | 0.023909 | 0.023909 | 0.023909 | 0.0 | 1.73 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.26062 | 0.26062 | 0.26062 | 0.0 | 18.90 Other | | 0.02063 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1708 ave 1708 max 1708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14924 ave 14924 max 14924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14924 Ave neighs/atom = 3.731 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.774619721491, Press = 94.3040611475171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.076 | 6.076 | 6.076 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 152.25845 152.25845 -9.0011454 -9.0011454 311.96762 311.96762 8072273.9 8072273.9 20.385249 20.385249 23000 152.96367 152.96367 -7.7418861 -7.7418861 310.8958 310.8958 9513626 9513626 17.356641 17.356641 Loop time of 1.47354 on 1 procs for 1000 steps with 4000 atoms Performance: 58.634 ns/day, 0.409 hours/ns, 678.637 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 68.56 Neigh | 0.064984 | 0.064984 | 0.064984 | 0.0 | 4.41 Comm | 0.023178 | 0.023178 | 0.023178 | 0.0 | 1.57 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.34129 | 0.34129 | 0.34129 | 0.0 | 23.16 Other | | 0.0338 | | | 2.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1634 ave 1634 max 1634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12454 ave 12454 max 12454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12454 Ave neighs/atom = 3.1135 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.710420806887, Press = 90.1501339830163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.113 | 6.113 | 6.113 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 152.96367 152.96367 -7.7418861 -7.7418861 310.8958 310.8958 9513626 9513626 17.356641 17.356641 24000 154.80043 154.80043 -6.7023939 -6.7023939 312.43816 312.43816 11203809 11203809 14.887923 14.887923 Loop time of 1.4719 on 1 procs for 1000 steps with 4000 atoms Performance: 58.700 ns/day, 0.409 hours/ns, 679.393 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0266 | 1.0266 | 1.0266 | 0.0 | 69.75 Neigh | 0.095194 | 0.095194 | 0.095194 | 0.0 | 6.47 Comm | 0.02254 | 0.02254 | 0.02254 | 0.0 | 1.53 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.29325 | 0.29325 | 0.29325 | 0.0 | 19.92 Other | | 0.03427 | | | 2.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1548 ave 1548 max 1548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10590 ave 10590 max 10590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10590 Ave neighs/atom = 2.6475 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.65158312488, Press = 86.2787953296461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.153 | 6.153 | 6.153 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 154.80043 154.80043 -6.7023939 -6.7023939 312.43816 312.43816 11203809 11203809 14.887923 14.887923 25000 156.71206 156.71206 -5.9663242 -5.9663242 314.71237 314.71237 13192040 13192040 12.758828 12.758828 Loop time of 1.36815 on 1 procs for 1000 steps with 4000 atoms Performance: 63.151 ns/day, 0.380 hours/ns, 730.914 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.973 | 0.973 | 0.973 | 0.0 | 71.12 Neigh | 0.0676 | 0.0676 | 0.0676 | 0.0 | 4.94 Comm | 0.023541 | 0.023541 | 0.023541 | 0.0 | 1.72 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.28368 | 0.28368 | 0.28368 | 0.0 | 20.73 Other | | 0.02028 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1473 ave 1473 max 1473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8990 ave 8990 max 8990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8990 Ave neighs/atom = 2.2475 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.619130968844, Press = 82.6734050552519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.198 | 6.198 | 6.198 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 156.71206 156.71206 -5.9663242 -5.9663242 314.71237 314.71237 13192040 13192040 12.758828 12.758828 26000 158.43748 158.43748 -4.7660307 -4.7660307 315.72825 315.72825 15534162 15534162 11.166408 11.166408 Loop time of 1.71223 on 1 procs for 1000 steps with 4000 atoms Performance: 50.460 ns/day, 0.476 hours/ns, 584.032 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1509 | 1.1509 | 1.1509 | 0.0 | 67.22 Neigh | 0.10944 | 0.10944 | 0.10944 | 0.0 | 6.39 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 1.27 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.40967 | 0.40967 | 0.40967 | 0.0 | 23.93 Other | | 0.02046 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1415 ave 1415 max 1415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7754 ave 7754 max 7754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7754 Ave neighs/atom = 1.9385 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.647247814527, Press = 79.315045047909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.246 | 6.246 | 6.246 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 158.43748 158.43748 -4.7660307 -4.7660307 315.72825 315.72825 15534162 15534162 11.166408 11.166408 27000 158.23401 158.23401 -3.9409885 -3.9409885 313.73852 313.73852 18299545 18299545 9.3226216 9.3226216 Loop time of 1.23827 on 1 procs for 1000 steps with 4000 atoms Performance: 69.775 ns/day, 0.344 hours/ns, 807.578 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77973 | 0.77973 | 0.77973 | 0.0 | 62.97 Neigh | 0.10506 | 0.10506 | 0.10506 | 0.0 | 8.48 Comm | 0.022813 | 0.022813 | 0.022813 | 0.0 | 1.84 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.3099 | 0.3099 | 0.3099 | 0.0 | 25.03 Other | | 0.02067 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1377 ave 1377 max 1377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6542 ave 6542 max 6542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6542 Ave neighs/atom = 1.6355 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.668860242382, Press = 76.1837705902831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.327 | 6.327 | 6.327 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 158.23401 158.23401 -3.9409885 -3.9409885 313.73852 313.73852 18299545 18299545 9.3226216 9.3226216 28000 157.93026 157.93026 -3.0348305 -3.0348305 311.39788 311.39788 21536972 21536972 8.0434223 8.0434223 Loop time of 1.08954 on 1 procs for 1000 steps with 4000 atoms Performance: 79.299 ns/day, 0.303 hours/ns, 917.818 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69828 | 0.69828 | 0.69828 | 0.0 | 64.09 Neigh | 0.073206 | 0.073206 | 0.073206 | 0.0 | 6.72 Comm | 0.021126 | 0.021126 | 0.021126 | 0.0 | 1.94 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.27589 | 0.27589 | 0.27589 | 0.0 | 25.32 Other | | 0.02099 | | | 1.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1279 ave 1279 max 1279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5494 ave 5494 max 5494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5494 Ave neighs/atom = 1.3735 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.644566152727, Press = 73.2563480242262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.386 | 6.386 | 6.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 157.93026 157.93026 -3.0348305 -3.0348305 311.39788 311.39788 21536972 21536972 8.0434223 8.0434223 29000 157.43137 157.43137 -2.9064943 -2.9064943 310.18447 310.18447 25357211 25357211 6.6660872 6.6660872 Loop time of 1.16174 on 1 procs for 1000 steps with 4000 atoms Performance: 74.371 ns/day, 0.323 hours/ns, 860.776 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70033 | 0.70033 | 0.70033 | 0.0 | 60.28 Neigh | 0.10181 | 0.10181 | 0.10181 | 0.0 | 8.76 Comm | 0.01935 | 0.01935 | 0.01935 | 0.0 | 1.67 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32038 | 0.32038 | 0.32038 | 0.0 | 27.58 Other | | 0.01983 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1203 ave 1203 max 1203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4734 Ave neighs/atom = 1.1835 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.614476275647, Press = 70.5206208638955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.485 | 6.485 | 6.485 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 157.43137 157.43137 -2.9064943 -2.9064943 310.18447 310.18447 25357211 25357211 6.6660872 6.6660872 30000 159.60576 159.60576 -2.4737687 -2.4737687 313.55383 313.55383 29826270 29826270 5.7608757 5.7608757 Loop time of 0.944627 on 1 procs for 1000 steps with 4000 atoms Performance: 91.465 ns/day, 0.262 hours/ns, 1058.619 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57888 | 0.57888 | 0.57888 | 0.0 | 61.28 Neigh | 0.074269 | 0.074269 | 0.074269 | 0.0 | 7.86 Comm | 0.018373 | 0.018373 | 0.018373 | 0.0 | 1.95 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.25425 | 0.25425 | 0.25425 | 0.0 | 26.92 Other | | 0.0188 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1126 ave 1126 max 1126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3930 ave 3930 max 3930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3930 Ave neighs/atom = 0.9825 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.643679782826, Press = 67.9583205680432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.594 | 6.594 | 6.594 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 159.60576 159.60576 -2.4737687 -2.4737687 313.55383 313.55383 29826270 29826270 5.7608757 5.7608757 31000 159.28883 159.28883 -2.1648576 -2.1648576 312.34312 312.34312 35105168 35105168 4.8876396 4.8876396 Loop time of 0.945625 on 1 procs for 1000 steps with 4000 atoms Performance: 91.368 ns/day, 0.263 hours/ns, 1057.502 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55251 | 0.55251 | 0.55251 | 0.0 | 58.43 Neigh | 0.088465 | 0.088465 | 0.088465 | 0.0 | 9.36 Comm | 0.033244 | 0.033244 | 0.033244 | 0.0 | 3.52 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25251 | 0.25251 | 0.25251 | 0.0 | 26.70 Other | | 0.01885 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1069 ave 1069 max 1069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3426 Ave neighs/atom = 0.8565 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.68501676914, Press = 65.5584809681425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.674 | 6.674 | 6.674 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 159.28883 159.28883 -2.1648576 -2.1648576 312.34312 312.34312 35105168 35105168 4.8876396 4.8876396 32000 161.15647 161.15647 -1.6894128 -1.6894128 315.03641 315.03641 41300769 41300769 4.2058943 4.2058943 Loop time of 0.897569 on 1 procs for 1000 steps with 4000 atoms Performance: 96.260 ns/day, 0.249 hours/ns, 1114.121 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52165 | 0.52165 | 0.52165 | 0.0 | 58.12 Neigh | 0.078739 | 0.078739 | 0.078739 | 0.0 | 8.77 Comm | 0.017586 | 0.017586 | 0.017586 | 0.0 | 1.96 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26036 | 0.26036 | 0.26036 | 0.0 | 29.01 Other | | 0.0192 | | | 2.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 991 ave 991 max 991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2910 ave 2910 max 2910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2910 Ave neighs/atom = 0.7275 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.708475616424, Press = 63.3065139584459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.85 | 6.85 | 6.85 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 161.15647 161.15647 -1.6894128 -1.6894128 315.03641 315.03641 41300769 41300769 4.2058943 4.2058943 33000 162.47774 162.47774 -1.5920852 -1.5920852 317.4042 317.4042 48552097 48552097 3.5767575 3.5767575 Loop time of 0.818335 on 1 procs for 1000 steps with 4000 atoms Performance: 105.580 ns/day, 0.227 hours/ns, 1221.993 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46053 | 0.46053 | 0.46053 | 0.0 | 56.28 Neigh | 0.077515 | 0.077515 | 0.077515 | 0.0 | 9.47 Comm | 0.016046 | 0.016046 | 0.016046 | 0.0 | 1.96 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.2464 | 0.2464 | 0.2464 | 0.0 | 30.11 Other | | 0.01779 | | | 2.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 921 ave 921 max 921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2502 ave 2502 max 2502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2502 Ave neighs/atom = 0.6255 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.718366150781, Press = 61.1902192942442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.997 | 6.997 | 6.997 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 162.47774 162.47774 -1.5920852 -1.5920852 317.4042 317.4042 48552097 48552097 3.5767575 3.5767575 34000 160.67086 160.67086 -1.3372057 -1.3372057 313.4156 313.4156 57059797 57059797 3.0136444 3.0136444 Loop time of 0.785517 on 1 procs for 1000 steps with 4000 atoms Performance: 109.991 ns/day, 0.218 hours/ns, 1273.047 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42933 | 0.42933 | 0.42933 | 0.0 | 54.66 Neigh | 0.081864 | 0.081864 | 0.081864 | 0.0 | 10.42 Comm | 0.015111 | 0.015111 | 0.015111 | 0.0 | 1.92 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23976 | 0.23976 | 0.23976 | 0.0 | 30.52 Other | | 0.01942 | | | 2.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 839 ave 839 max 839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2032 ave 2032 max 2032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2032 Ave neighs/atom = 0.508 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.686207492061, Press = 59.1996993655987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.158 | 7.158 | 7.158 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 160.67086 160.67086 -1.3372057 -1.3372057 313.4156 313.4156 57059797 57059797 3.0136444 3.0136444 35000 157.20225 157.20225 -1.0893965 -1.0893965 306.22592 306.22592 67009207 67009207 2.4939804 2.4939804 Loop time of 0.827044 on 1 procs for 1000 steps with 4000 atoms Performance: 104.468 ns/day, 0.230 hours/ns, 1209.125 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4383 | 0.4383 | 0.4383 | 0.0 | 53.00 Neigh | 0.092705 | 0.092705 | 0.092705 | 0.0 | 11.21 Comm | 0.014821 | 0.014821 | 0.014821 | 0.0 | 1.79 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.26336 | 0.26336 | 0.26336 | 0.0 | 31.84 Other | | 0.01782 | | | 2.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 797 ave 797 max 797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1776 ave 1776 max 1776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1776 Ave neighs/atom = 0.444 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.662604178708, Press = 57.3249962638167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.396 | 7.396 | 7.396 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 157.20225 157.20225 -1.0893965 -1.0893965 306.22592 306.22592 67009207 67009207 2.4939804 2.4939804 36000 159.01774 159.01774 -1.0510562 -1.0510562 309.66393 309.66393 78639516 78639516 2.1732531 2.1732531 Loop time of 0.788993 on 1 procs for 1000 steps with 4000 atoms Performance: 109.507 ns/day, 0.219 hours/ns, 1267.438 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41136 | 0.41136 | 0.41136 | 0.0 | 52.14 Neigh | 0.096328 | 0.096328 | 0.096328 | 0.0 | 12.21 Comm | 0.014142 | 0.014142 | 0.014142 | 0.0 | 1.79 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.24894 | 0.24894 | 0.24894 | 0.0 | 31.55 Other | | 0.01817 | | | 2.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 739 ave 739 max 739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1478 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1478 Ave neighs/atom = 0.3695 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.6412688683, Press = 55.5575017264451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.591 | 7.591 | 7.591 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 159.01774 159.01774 -1.0510562 -1.0510562 309.66393 309.66393 78639516 78639516 2.1732531 2.1732531 37000 162.03042 162.03042 -0.94415208 -0.94415208 315.28536 315.28536 92255248 92255248 1.8779029 1.8779029 Loop time of 0.92766 on 1 procs for 1000 steps with 4000 atoms Performance: 93.138 ns/day, 0.258 hours/ns, 1077.981 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45578 | 0.45578 | 0.45578 | 0.0 | 49.13 Neigh | 0.14816 | 0.14816 | 0.14816 | 0.0 | 15.97 Comm | 0.015292 | 0.015292 | 0.015292 | 0.0 | 1.65 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29149 | 0.29149 | 0.29149 | 0.0 | 31.42 Other | | 0.0169 | | | 1.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 697 ave 697 max 697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328 Ave neighs/atom = 0.332 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.59417357578, Press = 53.8893464896386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.877 | 7.877 | 7.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 162.03042 162.03042 -0.94415208 -0.94415208 315.28536 315.28536 92255248 92255248 1.8779029 1.8779029 38000 161.56369 161.56369 -0.66814251 -0.66814251 313.84848 313.84848 1.0825148e+08 1.0825148e+08 1.5982723 1.5982723 Loop time of 0.771773 on 1 procs for 1000 steps with 4000 atoms Performance: 111.950 ns/day, 0.214 hours/ns, 1295.718 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38249 | 0.38249 | 0.38249 | 0.0 | 49.56 Neigh | 0.11229 | 0.11229 | 0.11229 | 0.0 | 14.55 Comm | 0.014647 | 0.014647 | 0.014647 | 0.0 | 1.90 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.24568 | 0.24568 | 0.24568 | 0.0 | 31.83 Other | | 0.0166 | | | 2.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 635 ave 635 max 635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1182 Ave neighs/atom = 0.2955 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.582204760301, Press = 52.3131845367357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.362 | 8.362 | 8.362 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 161.56369 161.56369 -0.66814251 -0.66814251 313.84848 313.84848 1.0825148e+08 1.0825148e+08 1.5982723 1.5982723 39000 162.96715 162.96715 -0.59179643 -0.59179643 316.41587 316.41587 1.2699188e+08 1.2699188e+08 1.3717086 1.3717086 Loop time of 0.75636 on 1 procs for 1000 steps with 4000 atoms Performance: 114.231 ns/day, 0.210 hours/ns, 1322.122 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36486 | 0.36486 | 0.36486 | 0.0 | 48.24 Neigh | 0.11729 | 0.11729 | 0.11729 | 0.0 | 15.51 Comm | 0.012794 | 0.012794 | 0.012794 | 0.0 | 1.69 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.2451 | 0.2451 | 0.2451 | 0.0 | 32.41 Other | | 0.01627 | | | 2.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1004 ave 1004 max 1004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1004 Ave neighs/atom = 0.251 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.596435553101, Press = 50.8221186405938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.631 | 8.631 | 8.631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 162.96715 162.96715 -0.59179643 -0.59179643 316.41587 316.41587 1.2699188e+08 1.2699188e+08 1.3717086 1.3717086 40000 160.41737 160.41737 -0.52266963 -0.52266963 311.34942 311.34942 1.4899449e+08 1.4899449e+08 1.147992 1.147992 Loop time of 0.780291 on 1 procs for 1000 steps with 4000 atoms Performance: 110.728 ns/day, 0.217 hours/ns, 1281.573 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36406 | 0.36406 | 0.36406 | 0.0 | 46.66 Neigh | 0.13443 | 0.13443 | 0.13443 | 0.0 | 17.23 Comm | 0.012929 | 0.012929 | 0.012929 | 0.0 | 1.66 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.25224 | 0.25224 | 0.25224 | 0.0 | 32.33 Other | | 0.01659 | | | 2.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850 Ave neighs/atom = 0.2125 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.626470097528, Press = 49.4099715128106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.121 | 9.121 | 9.121 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 160.41737 160.41737 -0.52266963 -0.52266963 311.34942 311.34942 1.4899449e+08 1.4899449e+08 1.147992 1.147992 41000 157.89947 157.89947 -0.52196019 -0.52196019 306.477 306.477 1.7464018e+08 1.7464018e+08 0.96810958 0.96810958 Loop time of 0.79603 on 1 procs for 1000 steps with 4000 atoms Performance: 108.539 ns/day, 0.221 hours/ns, 1256.234 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35949 | 0.35949 | 0.35949 | 0.0 | 45.16 Neigh | 0.15247 | 0.15247 | 0.15247 | 0.0 | 19.15 Comm | 0.013283 | 0.013283 | 0.013283 | 0.0 | 1.67 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.25384 | 0.25384 | 0.25384 | 0.0 | 31.89 Other | | 0.01691 | | | 2.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 556 ave 556 max 556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710 Ave neighs/atom = 0.1775 Neighbor list builds = 51 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.603750033356, Press = 48.0707757910483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.551 | 9.551 | 9.551 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 157.89947 157.89947 -0.52196019 -0.52196019 306.477 306.477 1.7464018e+08 1.7464018e+08 0.96810958 0.96810958 42000 162.116 162.116 -0.38879941 -0.38879941 314.37655 314.37655 2.0470786e+08 2.0470786e+08 0.84273549 0.84273549 Loop time of 0.781057 on 1 procs for 1000 steps with 4000 atoms Performance: 110.619 ns/day, 0.217 hours/ns, 1280.316 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33599 | 0.33599 | 0.33599 | 0.0 | 43.02 Neigh | 0.16852 | 0.16852 | 0.16852 | 0.0 | 21.58 Comm | 0.013375 | 0.013375 | 0.013375 | 0.0 | 1.71 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.24739 | 0.24739 | 0.24739 | 0.0 | 31.67 Other | | 0.01574 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618 ave 618 max 618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618 Ave neighs/atom = 0.1545 Neighbor list builds = 52 Dangerous builds = 0 if "${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 204707855.474917 A^3 has become larger than 180705100.868827 A^3. Aborting calculation. Total wall time: 0:03:15