# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.170121654868126*${_u_distance} variable latticeconst_converted equal 3.170121654868126*1 lattice bcc ${latticeconst_converted} lattice bcc 3.17012165486813 Lattice spacing in x,y,z = 3.17012 3.17012 3.17012 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.7012 31.7012 31.7012) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00085187 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim SNAP_ZuoChenLi_2019quadratic_Mo__MO_692442138123_000 pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31858.680633562 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31858.680633562/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31858.680633562/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31858.680633562/(1*1*${_u_distance}) variable V0_metal equal 31858.680633562/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31858.680633562*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31858.680633562 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -21622.522 -21622.522 -21703.437 -21703.437 313.15 313.15 31858.681 31858.681 2712.8451 2712.8451 1000 -21541.421 -21541.421 -21622.883 -21622.883 315.26821 315.26821 32073.98 32073.98 -1632.8119 -1632.8119 Loop time of 500.921 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.145 hours/ns, 1.996 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 500.76 | 500.76 | 500.76 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026087 | 0.026087 | 0.026087 | 0.0 | 0.01 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12269 | 0.12269 | 0.12269 | 0.0 | 0.02 Other | | 0.01127 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -21541.421 -21541.421 -21622.883 -21622.883 315.26821 315.26821 32073.98 32073.98 -1632.8119 -1632.8119 2000 -21539.171 -21539.171 -21619.432 -21619.432 310.61866 310.61866 32020.405 32020.405 2874.9247 2874.9247 Loop time of 502.238 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.510 hours/ns, 1.991 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 502.11 | 502.11 | 502.11 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025487 | 0.025487 | 0.025487 | 0.0 | 0.01 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.091063 | 0.091063 | 0.091063 | 0.0 | 0.02 Other | | 0.01118 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219402 ave 219402 max 219402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219402 Ave neighs/atom = 109.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -21539.171 -21539.171 -21619.432 -21619.432 310.61866 310.61866 32020.405 32020.405 2874.9247 2874.9247 3000 -21542.84 -21542.84 -21630.786 -21630.786 340.35879 340.35879 32049.142 32049.142 -1444.9914 -1444.9914 Loop time of 492.543 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 136.817 hours/ns, 2.030 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.41 | 492.41 | 492.41 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02521 | 0.02521 | 0.02521 | 0.0 | 0.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.10034 | 0.10034 | 0.10034 | 0.0 | 0.02 Other | | 0.01108 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219378 ave 219378 max 219378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219378 Ave neighs/atom = 109.689 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -21542.84 -21542.84 -21630.786 -21630.786 340.35879 340.35879 32049.142 32049.142 -1444.9914 -1444.9914 4000 -21538.941 -21538.941 -21621.592 -21621.592 319.86991 319.86991 32068.898 32068.898 -1671.6942 -1671.6942 Loop time of 482.683 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 134.078 hours/ns, 2.072 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.55 | 482.55 | 482.55 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02528 | 0.02528 | 0.02528 | 0.0 | 0.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.10012 | 0.10012 | 0.10012 | 0.0 | 0.02 Other | | 0.01105 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219768 ave 219768 max 219768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219768 Ave neighs/atom = 109.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -21538.941 -21538.941 -21621.592 -21621.592 319.86991 319.86991 32068.898 32068.898 -1671.6942 -1671.6942 5000 -21543.72 -21543.72 -21620.084 -21620.084 295.53699 295.53699 32032.613 32032.613 1385.1849 1385.1849 Loop time of 489.821 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.061 hours/ns, 2.042 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 489.69 | 489.69 | 489.69 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042575 | 0.042575 | 0.042575 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080242 | 0.080242 | 0.080242 | 0.0 | 0.02 Other | | 0.011 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219000 ave 219000 max 219000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219000 Ave neighs/atom = 109.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 316.462068723983, Press = -254.8575056505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -21543.72 -21543.72 -21620.084 -21620.084 295.53699 295.53699 32032.613 32032.613 1385.1849 1385.1849 6000 -21539.839 -21539.839 -21620.162 -21620.162 310.85954 310.85954 32069.798 32069.798 -1871.7596 -1871.7596 Loop time of 503.049 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.736 hours/ns, 1.988 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 502.93 | 502.93 | 502.93 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024776 | 0.024776 | 0.024776 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.083234 | 0.083234 | 0.083234 | 0.0 | 0.02 Other | | 0.01101 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219150 ave 219150 max 219150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219150 Ave neighs/atom = 109.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.787356633278, Press = 43.6801599127934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -21539.839 -21539.839 -21620.162 -21620.162 310.85954 310.85954 32069.798 32069.798 -1871.7596 -1871.7596 7000 -21542.397 -21542.397 -21620.324 -21620.324 301.58313 301.58313 32043.565 32043.565 555.40382 555.40382 Loop time of 485.679 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 134.911 hours/ns, 2.059 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 485.48 | 485.48 | 485.48 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065089 | 0.065089 | 0.065089 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1264 | 0.1264 | 0.1264 | 0.0 | 0.03 Other | | 0.01094 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219030 ave 219030 max 219030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219030 Ave neighs/atom = 109.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.028001036592, Press = -32.9566916479674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -21542.397 -21542.397 -21620.324 -21620.324 301.58313 301.58313 32043.565 32043.565 555.40382 555.40382 8000 -21538.48 -21538.48 -21616.932 -21616.932 303.61822 303.61822 32021.421 32021.421 2998.0319 2998.0319 Loop time of 485.416 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 134.838 hours/ns, 2.060 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 485.28 | 485.28 | 485.28 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025115 | 0.025115 | 0.025115 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10425 | 0.10425 | 0.10425 | 0.0 | 0.02 Other | | 0.01101 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219448 ave 219448 max 219448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219448 Ave neighs/atom = 109.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.30143156599, Press = 34.0540243936093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -21538.48 -21538.48 -21616.932 -21616.932 303.61822 303.61822 32021.421 32021.421 2998.0319 2998.0319 9000 -21541.39 -21541.39 -21619.505 -21619.505 302.3136 302.3136 32056.712 32056.712 -175.19652 -175.19652 Loop time of 486.625 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 135.174 hours/ns, 2.055 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.47 | 486.47 | 486.47 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024947 | 0.024947 | 0.024947 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12224 | 0.12224 | 0.12224 | 0.0 | 0.03 Other | | 0.0111 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219184 ave 219184 max 219184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219184 Ave neighs/atom = 109.592 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.559421881055, Press = -4.08222532825446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -21541.39 -21541.39 -21619.505 -21619.505 302.3136 302.3136 32056.712 32056.712 -175.19652 -175.19652 10000 -21538.257 -21538.257 -21624.939 -21624.939 335.47067 335.47067 32026.649 32026.649 1372.9994 1372.9994 Loop time of 496.238 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 137.844 hours/ns, 2.015 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 496.08 | 496.08 | 496.08 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044949 | 0.044949 | 0.044949 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.10344 | 0.10344 | 0.10344 | 0.0 | 0.02 Other | | 0.01099 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218890 ave 218890 max 218890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218890 Ave neighs/atom = 109.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.046639203663, Press = 0.885871173755087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -21538.257 -21538.257 -21624.939 -21624.939 335.47067 335.47067 32026.649 32026.649 1372.9994 1372.9994 11000 -21538.769 -21538.769 -21623.451 -21623.451 327.7266 327.7266 32053.514 32053.514 -619.78958 -619.78958 Loop time of 482.705 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 134.085 hours/ns, 2.072 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.53 | 482.53 | 482.53 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06496 | 0.06496 | 0.06496 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10316 | 0.10316 | 0.10316 | 0.0 | 0.02 Other | | 0.01102 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219956 ave 219956 max 219956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219956 Ave neighs/atom = 109.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.761401201764, Press = 4.94740797411326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -21538.769 -21538.769 -21623.451 -21623.451 327.7266 327.7266 32053.514 32053.514 -619.78958 -619.78958 12000 -21544.059 -21544.059 -21622.46 -21622.46 303.42006 303.42006 32034.98 32034.98 948.57164 948.57164 Loop time of 486.752 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 135.209 hours/ns, 2.054 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.62 | 486.62 | 486.62 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024835 | 0.024835 | 0.024835 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.083651 | 0.083651 | 0.083651 | 0.0 | 0.02 Other | | 0.02113 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219304 ave 219304 max 219304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219304 Ave neighs/atom = 109.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.441138077168, Press = 1.85365641911344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -21544.059 -21544.059 -21622.46 -21622.46 303.42006 303.42006 32034.98 32034.98 948.57164 948.57164 13000 -21540.605 -21540.605 -21618.503 -21618.503 301.47323 301.47323 32056.722 32056.722 -370.76644 -370.76644 Loop time of 490.02 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.117 hours/ns, 2.041 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 489.86 | 489.86 | 489.86 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025062 | 0.025062 | 0.025062 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12375 | 0.12375 | 0.12375 | 0.0 | 0.03 Other | | 0.01099 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219720 ave 219720 max 219720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219720 Ave neighs/atom = 109.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.125408270875, Press = 1.17425015870617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -21540.605 -21540.605 -21618.503 -21618.503 301.47323 301.47323 32056.722 32056.722 -370.76644 -370.76644 14000 -21543.061 -21543.061 -21624.053 -21624.053 313.44569 313.44569 32043.272 32043.272 -126.48443 -126.48443 Loop time of 492.933 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 136.926 hours/ns, 2.029 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.81 | 492.81 | 492.81 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024907 | 0.024907 | 0.024907 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.082832 | 0.082832 | 0.082832 | 0.0 | 0.02 Other | | 0.01097 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219150 ave 219150 max 219150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219150 Ave neighs/atom = 109.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.077316686102, Press = 2.39945727398039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -21543.061 -21543.061 -21624.053 -21624.053 313.44569 313.44569 32043.272 32043.272 -126.48443 -126.48443 15000 -21539.697 -21539.697 -21619.994 -21619.994 310.75945 310.75945 32088.175 32088.175 -3065.1221 -3065.1221 Loop time of 496.301 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 137.861 hours/ns, 2.015 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 496.1 | 496.1 | 496.1 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025008 | 0.025008 | 0.025008 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16396 | 0.16396 | 0.16396 | 0.0 | 0.03 Other | | 0.01104 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219722 ave 219722 max 219722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219722 Ave neighs/atom = 109.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.990096418554, Press = 2.32973088109639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -21539.697 -21539.697 -21619.994 -21619.994 310.75945 310.75945 32088.175 32088.175 -3065.1221 -3065.1221 16000 -21541.796 -21541.796 -21624.025 -21624.025 318.23261 318.23261 32022.597 32022.597 1428.3134 1428.3134 Loop time of 499.302 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.695 hours/ns, 2.003 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.16 | 499.16 | 499.16 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045284 | 0.045284 | 0.045284 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.084241 | 0.084241 | 0.084241 | 0.0 | 0.02 Other | | 0.01104 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219102 ave 219102 max 219102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219102 Ave neighs/atom = 109.551 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.069942753435, Press = -1.4775505884419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -21541.796 -21541.796 -21624.025 -21624.025 318.23261 318.23261 32022.597 32022.597 1428.3134 1428.3134 17000 -21537.384 -21537.384 -21617.913 -21617.913 311.65401 311.65401 32072.249 32072.249 -1818.2481 -1818.2481 Loop time of 510.048 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 141.680 hours/ns, 1.961 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 509.93 | 509.93 | 509.93 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025426 | 0.025426 | 0.025426 | 0.0 | 0.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08444 | 0.08444 | 0.08444 | 0.0 | 0.02 Other | | 0.01156 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219704 ave 219704 max 219704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219704 Ave neighs/atom = 109.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.292102958573, Press = 2.52536871308607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -21537.384 -21537.384 -21617.913 -21617.913 311.65401 311.65401 32072.249 32072.249 -1818.2481 -1818.2481 18000 -21543.189 -21543.189 -21621.521 -21621.521 303.14982 303.14982 32040.694 32040.694 339.56039 339.56039 Loop time of 504.498 on 1 procs for 1000 steps with 2000 atoms Performance: 0.171 ns/day, 140.138 hours/ns, 1.982 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 504.32 | 504.32 | 504.32 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025569 | 0.025569 | 0.025569 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12498 | 0.12498 | 0.12498 | 0.0 | 0.02 Other | | 0.03121 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219100 ave 219100 max 219100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219100 Ave neighs/atom = 109.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.371631386486, Press = 0.911169903144755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -21543.189 -21543.189 -21621.521 -21621.521 303.14982 303.14982 32040.694 32040.694 339.56039 339.56039 19000 -21540.943 -21540.943 -21622.301 -21622.301 314.8615 314.8615 32053.135 32053.135 -574.19351 -574.19351 Loop time of 497.945 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 138.318 hours/ns, 2.008 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 497.8 | 497.8 | 497.8 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025591 | 0.025591 | 0.025591 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10475 | 0.10475 | 0.10475 | 0.0 | 0.02 Other | | 0.01129 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219508 ave 219508 max 219508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219508 Ave neighs/atom = 109.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.352357127962, Press = 2.61217332355073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -21540.943 -21540.943 -21622.301 -21622.301 314.8615 314.8615 32053.135 32053.135 -574.19351 -574.19351 20000 -21542.497 -21542.497 -21619.274 -21619.274 297.1335 297.1335 32054.534 32054.534 -137.26468 -137.26468 Loop time of 501.767 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.380 hours/ns, 1.993 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 501.63 | 501.63 | 501.63 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025388 | 0.025388 | 0.025388 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10486 | 0.10486 | 0.10486 | 0.0 | 0.02 Other | | 0.01125 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219406 ave 219406 max 219406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219406 Ave neighs/atom = 109.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.139312207437, Press = -1.699130270674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -21542.497 -21542.497 -21619.274 -21619.274 297.1335 297.1335 32054.534 32054.534 -137.26468 -137.26468 21000 -21539.429 -21539.429 -21621.494 -21621.494 317.59817 317.59817 32011.961 32011.961 2823.181 2823.181 Loop time of 497.7 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 138.250 hours/ns, 2.009 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 497.5 | 497.5 | 497.5 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065546 | 0.065546 | 0.065546 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.099715 | 0.099715 | 0.099715 | 0.0 | 0.02 Other | | 0.03201 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219520 ave 219520 max 219520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219520 Ave neighs/atom = 109.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.027639628826, Press = 2.89765945841328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -21539.429 -21539.429 -21621.494 -21621.494 317.59817 317.59817 32011.961 32011.961 2823.181 2823.181 22000 -21543.283 -21543.283 -21622.071 -21622.071 304.91722 304.91722 32074.329 32074.329 -2292.0478 -2292.0478 Loop time of 496.455 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 137.904 hours/ns, 2.014 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 496.33 | 496.33 | 496.33 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025709 | 0.025709 | 0.025709 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.085772 | 0.085772 | 0.085772 | 0.0 | 0.02 Other | | 0.01117 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219766 ave 219766 max 219766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219766 Ave neighs/atom = 109.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.007712977435, Press = 2.28682719848479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -21543.283 -21543.283 -21622.071 -21622.071 304.91722 304.91722 32074.329 32074.329 -2292.0478 -2292.0478 23000 -21541.018 -21541.018 -21619.874 -21619.874 305.18164 305.18164 32045.147 32045.147 462.16604 462.16604 Loop time of 504.461 on 1 procs for 1000 steps with 2000 atoms Performance: 0.171 ns/day, 140.128 hours/ns, 1.982 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 504.27 | 504.27 | 504.27 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065182 | 0.065182 | 0.065182 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11909 | 0.11909 | 0.11909 | 0.0 | 0.02 Other | | 0.01122 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219124 ave 219124 max 219124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219124 Ave neighs/atom = 109.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.033801544153, Press = -0.483085381600388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -21541.018 -21541.018 -21619.874 -21619.874 305.18164 305.18164 32045.147 32045.147 462.16604 462.16604 24000 -21541.353 -21541.353 -21617.795 -21617.795 295.83905 295.83905 32010.692 32010.692 3659.8858 3659.8858 Loop time of 498.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.580 hours/ns, 2.004 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.74 | 498.74 | 498.74 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045916 | 0.045916 | 0.045916 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087914 | 0.087914 | 0.087914 | 0.0 | 0.02 Other | | 0.01114 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219458 ave 219458 max 219458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219458 Ave neighs/atom = 109.729 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.00151570123, Press = 3.34699312406925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -21541.353 -21541.353 -21617.795 -21617.795 295.83905 295.83905 32010.692 32010.692 3659.8858 3659.8858 25000 -21544.74 -21544.74 -21624.562 -21624.562 308.91696 308.91696 32055.514 32055.514 -1120.2533 -1120.2533 Loop time of 499.776 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.827 hours/ns, 2.001 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.66 | 499.66 | 499.66 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025287 | 0.025287 | 0.025287 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083614 | 0.083614 | 0.083614 | 0.0 | 0.02 Other | | 0.0109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219556 ave 219556 max 219556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219556 Ave neighs/atom = 109.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.942982755369, Press = 0.87906277095571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -21544.74 -21544.74 -21624.562 -21624.562 308.91696 308.91696 32055.514 32055.514 -1120.2533 -1120.2533 26000 -21539.764 -21539.764 -21618.996 -21618.996 306.63426 306.63426 32029.853 32029.853 1759.1352 1759.1352 Loop time of 493.938 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.205 hours/ns, 2.025 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.78 | 493.78 | 493.78 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044967 | 0.044967 | 0.044967 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10342 | 0.10342 | 0.10342 | 0.0 | 0.02 Other | | 0.01085 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219504 ave 219504 max 219504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219504 Ave neighs/atom = 109.752 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.842484695139, Press = 0.727316162318318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -21539.764 -21539.764 -21618.996 -21618.996 306.63426 306.63426 32029.853 32029.853 1759.1352 1759.1352 27000 -21543.349 -21543.349 -21624.096 -21624.096 312.50099 312.50099 32080.995 32080.995 -3098.0194 -3098.0194 Loop time of 486.768 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.213 hours/ns, 2.054 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.61 | 486.61 | 486.61 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024728 | 0.024728 | 0.024728 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10392 | 0.10392 | 0.10392 | 0.0 | 0.02 Other | | 0.03096 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219420 ave 219420 max 219420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219420 Ave neighs/atom = 109.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.794847423798, Press = 1.07167213043154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -21543.349 -21543.349 -21624.096 -21624.096 312.50099 312.50099 32080.995 32080.995 -3098.0194 -3098.0194 28000 -21539.543 -21539.543 -21619.534 -21619.534 309.57665 309.57665 32028.814 32028.814 1795.729 1795.729 Loop time of 495.343 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 137.595 hours/ns, 2.019 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 495.22 | 495.22 | 495.22 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024902 | 0.024902 | 0.024902 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083573 | 0.083573 | 0.083573 | 0.0 | 0.02 Other | | 0.01096 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219418 ave 219418 max 219418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219418 Ave neighs/atom = 109.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.916880465336, Press = 0.00892199738656572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -21539.543 -21539.543 -21619.534 -21619.534 309.57665 309.57665 32028.814 32028.814 1795.729 1795.729 29000 -21541.126 -21541.126 -21620.541 -21620.541 307.34452 307.34452 32058.533 32058.533 -1107.019 -1107.019 Loop time of 491.574 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.548 hours/ns, 2.034 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.41 | 491.41 | 491.41 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024928 | 0.024928 | 0.024928 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10348 | 0.10348 | 0.10348 | 0.0 | 0.02 Other | | 0.03105 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219550 ave 219550 max 219550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219550 Ave neighs/atom = 109.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.962821374075, Press = 2.71816708547472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -21541.126 -21541.126 -21620.541 -21620.541 307.34452 307.34452 32058.533 32058.533 -1107.019 -1107.019 30000 -21541.433 -21541.433 -21622.207 -21622.207 312.60568 312.60568 32056.052 32056.052 -794.0823 -794.0823 Loop time of 497.974 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 138.326 hours/ns, 2.008 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 497.85 | 497.85 | 497.85 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025286 | 0.025286 | 0.025286 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.084018 | 0.084018 | 0.084018 | 0.0 | 0.02 Other | | 0.01113 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219124 ave 219124 max 219124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219124 Ave neighs/atom = 109.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.986873227144, Press = -1.21322024508045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -21541.433 -21541.433 -21622.207 -21622.207 312.60568 312.60568 32056.052 32056.052 -794.0823 -794.0823 31000 -21539.301 -21539.301 -21622.408 -21622.408 321.63355 321.63355 32033.071 32033.071 1218.3102 1218.3102 Loop time of 495.021 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.506 hours/ns, 2.020 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 494.9 | 494.9 | 494.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025169 | 0.025169 | 0.025169 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084325 | 0.084325 | 0.084325 | 0.0 | 0.02 Other | | 0.01118 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219468 ave 219468 max 219468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219468 Ave neighs/atom = 109.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.897314425384, Press = 2.14142815312619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -21539.301 -21539.301 -21622.408 -21622.408 321.63355 321.63355 32033.071 32033.071 1218.3102 1218.3102 32000 -21542.234 -21542.234 -21621.219 -21621.219 305.68056 305.68056 32050.91 32050.91 -199.07837 -199.07837 Loop time of 500.222 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.951 hours/ns, 1.999 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 500.06 | 500.06 | 500.06 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025596 | 0.025596 | 0.025596 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10697 | 0.10697 | 0.10697 | 0.0 | 0.02 Other | | 0.03117 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219568 ave 219568 max 219568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219568 Ave neighs/atom = 109.784 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.906128476271, Press = 0.799616746281277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -21542.234 -21542.234 -21621.219 -21621.219 305.68056 305.68056 32050.91 32050.91 -199.07837 -199.07837 33000 -21540.942 -21540.942 -21623.03 -21623.03 317.68882 317.68882 32047.209 32047.209 -174.72446 -174.72446 Loop time of 494.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.438 hours/ns, 2.021 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 494.61 | 494.61 | 494.61 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025185 | 0.025185 | 0.025185 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12454 | 0.12454 | 0.12454 | 0.0 | 0.03 Other | | 0.01102 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219320 ave 219320 max 219320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219320 Ave neighs/atom = 109.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.862227896009, Press = 0.0470827894215251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -21540.942 -21540.942 -21623.03 -21623.03 317.68882 317.68882 32047.209 32047.209 -174.72446 -174.72446 34000 -21542.695 -21542.695 -21622.127 -21622.127 307.41028 307.41028 32042.361 32042.361 520.25552 520.25552 Loop time of 493.656 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.127 hours/ns, 2.026 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.53 | 493.53 | 493.53 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035161 | 0.035161 | 0.035161 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084071 | 0.084071 | 0.084071 | 0.0 | 0.02 Other | | 0.01095 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219522 ave 219522 max 219522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219522 Ave neighs/atom = 109.761 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.771036793443, Press = 0.861885841374727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -21542.695 -21542.695 -21622.127 -21622.127 307.41028 307.41028 32042.361 32042.361 520.25552 520.25552 35000 -21539.436 -21539.436 -21622.648 -21622.648 322.04032 322.04032 32049.867 32049.867 -254.57933 -254.57933 Loop time of 509.12 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.422 hours/ns, 1.964 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.96 | 508.96 | 508.96 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025664 | 0.025664 | 0.025664 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12599 | 0.12599 | 0.12599 | 0.0 | 0.02 Other | | 0.01123 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219560 ave 219560 max 219560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219560 Ave neighs/atom = 109.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.713532676005, Press = -0.293867096525592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -21539.436 -21539.436 -21622.648 -21622.648 322.04032 322.04032 32049.867 32049.867 -254.57933 -254.57933 36000 -21545.252 -21545.252 -21622.892 -21622.892 300.47654 300.47654 32064.972 32064.972 -1802.9389 -1802.9389 Loop time of 496.005 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 137.779 hours/ns, 2.016 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 495.81 | 495.81 | 495.81 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024918 | 0.024918 | 0.024918 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16375 | 0.16375 | 0.16375 | 0.0 | 0.03 Other | | 0.01087 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219426 ave 219426 max 219426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219426 Ave neighs/atom = 109.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.665460403245, Press = 1.65008802286576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -21545.252 -21545.252 -21622.892 -21622.892 300.47654 300.47654 32064.972 32064.972 -1802.9389 -1802.9389 37000 -21539.582 -21539.582 -21622.559 -21622.559 321.12796 321.12796 32043.758 32043.758 287.68976 287.68976 Loop time of 489.233 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.898 hours/ns, 2.044 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 489.09 | 489.09 | 489.09 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025071 | 0.025071 | 0.025071 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10366 | 0.10366 | 0.10366 | 0.0 | 0.02 Other | | 0.01097 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219234 ave 219234 max 219234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219234 Ave neighs/atom = 109.617 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.636180534882, Press = -1.31355910257373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -21539.582 -21539.582 -21622.559 -21622.559 321.12796 321.12796 32043.758 32043.758 287.68976 287.68976 38000 -21537.075 -21537.075 -21621.739 -21621.739 327.65776 327.65776 32034.347 32034.347 1390.1597 1390.1597 Loop time of 491.949 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.652 hours/ns, 2.033 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.77 | 491.77 | 491.77 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024959 | 0.024959 | 0.024959 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12504 | 0.12504 | 0.12504 | 0.0 | 0.03 Other | | 0.0309 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219536 ave 219536 max 219536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219536 Ave neighs/atom = 109.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.654857101442, Press = 2.04853968210585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -21537.075 -21537.075 -21621.739 -21621.739 327.65776 327.65776 32034.347 32034.347 1390.1597 1390.1597 39000 -21541.401 -21541.401 -21623.654 -21623.654 318.32752 318.32752 32068.254 32068.254 -1896.226 -1896.226 Loop time of 493.116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 136.977 hours/ns, 2.028 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.96 | 492.96 | 492.96 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044846 | 0.044846 | 0.044846 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.104 | 0.104 | 0.104 | 0.0 | 0.02 Other | | 0.01098 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219508 ave 219508 max 219508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219508 Ave neighs/atom = 109.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.754672673148, Press = -0.357829325491848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -21541.401 -21541.401 -21623.654 -21623.654 318.32752 318.32752 32068.254 32068.254 -1896.226 -1896.226 40000 -21536.34 -21536.34 -21620.038 -21620.038 323.91797 323.91797 32031.685 32031.685 1623.5419 1623.5419 Loop time of 492.152 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.709 hours/ns, 2.032 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.97 | 491.97 | 491.97 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045937 | 0.045937 | 0.045937 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12365 | 0.12365 | 0.12365 | 0.0 | 0.03 Other | | 0.01107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219390 ave 219390 max 219390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219390 Ave neighs/atom = 109.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.806166704469, Press = 0.884789840735479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -21536.34 -21536.34 -21620.038 -21620.038 323.91797 323.91797 32031.685 32031.685 1623.5419 1623.5419 41000 -21540.183 -21540.183 -21622.778 -21622.778 319.65372 319.65372 32063.269 32063.269 -1246.4401 -1246.4401 Loop time of 484.628 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 134.619 hours/ns, 2.063 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 484.45 | 484.45 | 484.45 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044967 | 0.044967 | 0.044967 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12316 | 0.12316 | 0.12316 | 0.0 | 0.03 Other | | 0.01097 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219412 ave 219412 max 219412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219412 Ave neighs/atom = 109.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.820615586243, Press = 0.714152588439183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -21540.183 -21540.183 -21622.778 -21622.778 319.65372 319.65372 32063.269 32063.269 -1246.4401 -1246.4401 42000 -21540.939 -21540.939 -21623.197 -21623.197 318.34868 318.34868 32020.78 32020.78 1854.7197 1854.7197 Loop time of 490.871 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.353 hours/ns, 2.037 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.75 | 490.75 | 490.75 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024828 | 0.024828 | 0.024828 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083105 | 0.083105 | 0.083105 | 0.0 | 0.02 Other | | 0.01095 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219426 ave 219426 max 219426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219426 Ave neighs/atom = 109.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.856309320806, Press = 0.134316841589045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -21540.939 -21540.939 -21623.197 -21623.197 318.34868 318.34868 32020.78 32020.78 1854.7197 1854.7197 43000 -21537.727 -21537.727 -21622.155 -21622.155 326.74625 326.74625 32107.306 32107.306 -4794.0707 -4794.0707 Loop time of 491.592 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.553 hours/ns, 2.034 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.45 | 491.45 | 491.45 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025136 | 0.025136 | 0.025136 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10541 | 0.10541 | 0.10541 | 0.0 | 0.02 Other | | 0.01111 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219706 ave 219706 max 219706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219706 Ave neighs/atom = 109.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.852686350137, Press = 0.823079657594451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -21537.727 -21537.727 -21622.155 -21622.155 326.74625 326.74625 32107.306 32107.306 -4794.0707 -4794.0707 44000 -21542.493 -21542.493 -21621.915 -21621.915 307.37279 307.37279 32012.716 32012.716 2710.9894 2710.9894 Loop time of 486.986 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.274 hours/ns, 2.053 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.85 | 486.85 | 486.85 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025002 | 0.025002 | 0.025002 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10338 | 0.10338 | 0.10338 | 0.0 | 0.02 Other | | 0.01105 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218834 ave 218834 max 218834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218834 Ave neighs/atom = 109.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.91916059169, Press = -0.667961236968595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -21542.493 -21542.493 -21621.915 -21621.915 307.37279 307.37279 32012.716 32012.716 2710.9894 2710.9894 45000 -21536.617 -21536.617 -21619.769 -21619.769 321.80773 321.80773 32059.665 32059.665 -401.55978 -401.55978 Loop time of 460.703 on 1 procs for 1000 steps with 2000 atoms Performance: 0.188 ns/day, 127.973 hours/ns, 2.171 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 460.54 | 460.54 | 460.54 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025088 | 0.025088 | 0.025088 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12402 | 0.12402 | 0.12402 | 0.0 | 0.03 Other | | 0.01095 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219640 ave 219640 max 219640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219640 Ave neighs/atom = 109.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.976253692149, Press = 1.59412980220326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -21536.617 -21536.617 -21619.769 -21619.769 321.80773 321.80773 32059.665 32059.665 -401.55978 -401.55978 46000 -21540.726 -21540.726 -21620.775 -21620.775 309.79759 309.79759 32048.127 32048.127 12.208763 12.208763 Loop time of 443.92 on 1 procs for 1000 steps with 2000 atoms Performance: 0.195 ns/day, 123.311 hours/ns, 2.253 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.78 | 443.78 | 443.78 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024941 | 0.024941 | 0.024941 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10385 | 0.10385 | 0.10385 | 0.0 | 0.02 Other | | 0.01091 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219284 ave 219284 max 219284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219284 Ave neighs/atom = 109.642 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.011982282006, Press = -1.13368065396888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -21540.726 -21540.726 -21620.775 -21620.775 309.79759 309.79759 32048.127 32048.127 12.208763 12.208763 47000 -21543.868 -21543.868 -21621.976 -21621.976 302.28697 302.28697 32028.264 32028.264 1339.5285 1339.5285 Loop time of 418.089 on 1 procs for 1000 steps with 2000 atoms Performance: 0.207 ns/day, 116.136 hours/ns, 2.392 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 417.95 | 417.95 | 417.95 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024774 | 0.024774 | 0.024774 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1048 | 0.1048 | 0.1048 | 0.0 | 0.03 Other | | 0.0109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219266 ave 219266 max 219266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219266 Ave neighs/atom = 109.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.032238492586, Press = 1.30439094919797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -21543.868 -21543.868 -21621.976 -21621.976 302.28697 302.28697 32028.264 32028.264 1339.5285 1339.5285 48000 -21541.063 -21541.063 -21624.486 -21624.486 322.85627 322.85627 32047.892 32047.892 -365.30169 -365.30169 Loop time of 417.357 on 1 procs for 1000 steps with 2000 atoms Performance: 0.207 ns/day, 115.933 hours/ns, 2.396 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 417.17 | 417.17 | 417.17 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025054 | 0.025054 | 0.025054 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14475 | 0.14475 | 0.14475 | 0.0 | 0.03 Other | | 0.02101 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219652 ave 219652 max 219652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219652 Ave neighs/atom = 109.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.009860190795, Press = -0.254666552072065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -21541.063 -21541.063 -21624.486 -21624.486 322.85627 322.85627 32047.892 32047.892 -365.30169 -365.30169 49000 -21540.811 -21540.811 -21624.259 -21624.259 322.95154 322.95154 32036.249 32036.249 596.17614 596.17614 Loop time of 421.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.205 ns/day, 117.166 hours/ns, 2.371 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 421.66 | 421.66 | 421.66 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024925 | 0.024925 | 0.024925 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10405 | 0.10405 | 0.10405 | 0.0 | 0.02 Other | | 0.01096 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219432 ave 219432 max 219432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219432 Ave neighs/atom = 109.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.947558785079, Press = 0.455484172757398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -21540.811 -21540.811 -21624.259 -21624.259 322.95154 322.95154 32036.249 32036.249 596.17614 596.17614 50000 -21540.87 -21540.87 -21620.617 -21620.617 308.62937 308.62937 32073.942 32073.942 -1874.0174 -1874.0174 Loop time of 414.363 on 1 procs for 1000 steps with 2000 atoms Performance: 0.209 ns/day, 115.101 hours/ns, 2.413 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 414.22 | 414.22 | 414.22 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02496 | 0.02496 | 0.02496 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10413 | 0.10413 | 0.10413 | 0.0 | 0.03 Other | | 0.01099 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219648 ave 219648 max 219648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219648 Ave neighs/atom = 109.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.918303951815, Press = -0.174584914574928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -21540.87 -21540.87 -21620.617 -21620.617 308.62937 308.62937 32073.942 32073.942 -1874.0174 -1874.0174 51000 -21541.785 -21541.785 -21624.17 -21624.17 318.8369 318.8369 31995.235 31995.235 3987.8963 3987.8963 Loop time of 415.235 on 1 procs for 1000 steps with 2000 atoms Performance: 0.208 ns/day, 115.343 hours/ns, 2.408 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 415.12 | 415.12 | 415.12 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024853 | 0.024853 | 0.024853 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083881 | 0.083881 | 0.083881 | 0.0 | 0.02 Other | | 0.01098 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219208 ave 219208 max 219208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219208 Ave neighs/atom = 109.604 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.880519910456, Press = 0.87820389532062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -21541.785 -21541.785 -21624.17 -21624.17 318.8369 318.8369 31995.235 31995.235 3987.8963 3987.8963 52000 -21544.025 -21544.025 -21624.72 -21624.72 312.29698 312.29698 32081.498 32081.498 -3256.4939 -3256.4939 Loop time of 415.872 on 1 procs for 1000 steps with 2000 atoms Performance: 0.208 ns/day, 115.520 hours/ns, 2.405 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 415.73 | 415.73 | 415.73 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024886 | 0.024886 | 0.024886 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10365 | 0.10365 | 0.10365 | 0.0 | 0.02 Other | | 0.01097 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220114 ave 220114 max 220114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220114 Ave neighs/atom = 110.057 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.903976065619, Press = 0.451900918224354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -21544.025 -21544.025 -21624.72 -21624.72 312.29698 312.29698 32081.498 32081.498 -3256.4939 -3256.4939 53000 -21539.428 -21539.428 -21620.361 -21620.361 313.21768 313.21768 32035.354 32035.354 1235.8388 1235.8388 Loop time of 409.445 on 1 procs for 1000 steps with 2000 atoms Performance: 0.211 ns/day, 113.735 hours/ns, 2.442 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 409.32 | 409.32 | 409.32 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024849 | 0.024849 | 0.024849 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.084804 | 0.084804 | 0.084804 | 0.0 | 0.02 Other | | 0.01088 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219284 ave 219284 max 219284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219284 Ave neighs/atom = 109.642 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.857098778569, Press = 0.0138996518355413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -21539.428 -21539.428 -21620.361 -21620.361 313.21768 313.21768 32035.354 32035.354 1235.8388 1235.8388 54000 -21539.249 -21539.249 -21619.825 -21619.825 311.83628 311.83628 32051.178 32051.178 298.07153 298.07153 Loop time of 414.255 on 1 procs for 1000 steps with 2000 atoms Performance: 0.209 ns/day, 115.071 hours/ns, 2.414 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 414.12 | 414.12 | 414.12 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024851 | 0.024851 | 0.024851 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1037 | 0.1037 | 0.1037 | 0.0 | 0.03 Other | | 0.01097 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219512 ave 219512 max 219512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219512 Ave neighs/atom = 109.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.856285843146, Press = 0.736350208494639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -21539.249 -21539.249 -21619.825 -21619.825 311.83628 311.83628 32051.178 32051.178 298.07153 298.07153 55000 -21541.5 -21541.5 -21620.549 -21620.549 305.92875 305.92875 32041.154 32041.154 667.98718 667.98718 Loop time of 413.267 on 1 procs for 1000 steps with 2000 atoms Performance: 0.209 ns/day, 114.796 hours/ns, 2.420 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 413.15 | 413.15 | 413.15 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024826 | 0.024826 | 0.024826 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083722 | 0.083722 | 0.083722 | 0.0 | 0.02 Other | | 0.01092 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219198 ave 219198 max 219198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219198 Ave neighs/atom = 109.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.916035761072, Press = -0.115619964961913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -21541.5 -21541.5 -21620.549 -21620.549 305.92875 305.92875 32041.154 32041.154 667.98718 667.98718 56000 -21536.671 -21536.671 -21619.645 -21619.645 321.11941 321.11941 32073.559 32073.559 -1844.3684 -1844.3684 Loop time of 416.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.207 ns/day, 115.747 hours/ns, 2.400 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 416.57 | 416.57 | 416.57 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024943 | 0.024943 | 0.024943 | 0.0 | 0.01 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.08391 | 0.08391 | 0.08391 | 0.0 | 0.02 Other | | 0.01103 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219282 ave 219282 max 219282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219282 Ave neighs/atom = 109.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 32047.1523469448 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0