# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.519999861717225*${_u_distance} variable latticeconst_converted equal 3.519999861717225*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999986171723 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000463009 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_000 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2028598637 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2028598637/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2028598637/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2028598637/(1*1*${_u_distance}) variable V0_metal equal 43614.2028598637/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2028598637*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2028598637 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43614.203 43614.203 3711.1267 3711.1267 1000 -17484.056 -17484.056 -17644.091 -17644.091 309.59744 309.59744 44144.323 44144.323 1664.705 1664.705 Loop time of 17.7689 on 1 procs for 1000 steps with 4000 atoms Performance: 4.862 ns/day, 4.936 hours/ns, 56.278 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.313 | 17.313 | 17.313 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13901 | 0.13901 | 0.13901 | 0.0 | 0.78 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28361 | 0.28361 | 0.28361 | 0.0 | 1.60 Other | | 0.03318 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17484.056 -17484.056 -17644.091 -17644.091 309.59744 309.59744 44144.323 44144.323 1664.705 1664.705 2000 -17497.279 -17497.279 -17648.683 -17648.683 292.9025 292.9025 44153.677 44153.677 626.36156 626.36156 Loop time of 20.3504 on 1 procs for 1000 steps with 4000 atoms Performance: 4.246 ns/day, 5.653 hours/ns, 49.139 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.82 | 19.82 | 19.82 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11924 | 0.11924 | 0.11924 | 0.0 | 0.59 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.39112 | 0.39112 | 0.39112 | 0.0 | 1.92 Other | | 0.02007 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532882 ave 532882 max 532882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532882 Ave neighs/atom = 133.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17497.279 -17497.279 -17648.683 -17648.683 292.9025 292.9025 44153.677 44153.677 626.36156 626.36156 3000 -17490.428 -17490.428 -17645.34 -17645.34 299.68946 299.68946 44172.597 44172.597 279.51358 279.51358 Loop time of 19.0092 on 1 procs for 1000 steps with 4000 atoms Performance: 4.545 ns/day, 5.280 hours/ns, 52.606 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.57 | 18.57 | 18.57 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059142 | 0.059142 | 0.059142 | 0.0 | 0.31 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29975 | 0.29975 | 0.29975 | 0.0 | 1.58 Other | | 0.08003 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533716 ave 533716 max 533716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533716 Ave neighs/atom = 133.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17490.428 -17490.428 -17645.34 -17645.34 299.68946 299.68946 44172.597 44172.597 279.51358 279.51358 4000 -17493.899 -17493.899 -17643.255 -17643.255 288.93962 288.93962 44153.528 44153.528 1144.5536 1144.5536 Loop time of 20.5093 on 1 procs for 1000 steps with 4000 atoms Performance: 4.213 ns/day, 5.697 hours/ns, 48.758 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.963 | 19.963 | 19.963 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.58 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.34745 | 0.34745 | 0.34745 | 0.0 | 1.69 Other | | 0.07995 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533346 ave 533346 max 533346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533346 Ave neighs/atom = 133.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17493.899 -17493.899 -17643.255 -17643.255 288.93962 288.93962 44153.528 44153.528 1144.5536 1144.5536 5000 -17495.205 -17495.205 -17645.19 -17645.19 290.15679 290.15679 44150.488 44150.488 1046.3749 1046.3749 Loop time of 21.8173 on 1 procs for 1000 steps with 4000 atoms Performance: 3.960 ns/day, 6.060 hours/ns, 45.835 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.326 | 21.326 | 21.326 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0995 | 0.0995 | 0.0995 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33204 | 0.33204 | 0.33204 | 0.0 | 1.52 Other | | 0.06008 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532988 ave 532988 max 532988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532988 Ave neighs/atom = 133.247 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.781473530291, Press = -148.066289657926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17495.205 -17495.205 -17645.19 -17645.19 290.15679 290.15679 44150.488 44150.488 1046.3749 1046.3749 6000 -17490.16 -17490.16 -17643.302 -17643.302 296.26448 296.26448 44151.374 44151.374 1346.2008 1346.2008 Loop time of 25.5861 on 1 procs for 1000 steps with 4000 atoms Performance: 3.377 ns/day, 7.107 hours/ns, 39.084 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.026 | 25.026 | 25.026 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059098 | 0.059098 | 0.059098 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.48131 | 0.48131 | 0.48131 | 0.0 | 1.88 Other | | 0.01977 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533334 ave 533334 max 533334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533334 Ave neighs/atom = 133.333 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.592198997494, Press = -8.17320139215061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17490.16 -17490.16 -17643.302 -17643.302 296.26448 296.26448 44151.374 44151.374 1346.2008 1346.2008 7000 -17496.111 -17496.111 -17645.472 -17645.472 288.94892 288.94892 44108.219 44108.219 2725.8227 2725.8227 Loop time of 24.201 on 1 procs for 1000 steps with 4000 atoms Performance: 3.570 ns/day, 6.722 hours/ns, 41.321 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.662 | 23.662 | 23.662 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05969 | 0.05969 | 0.05969 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4223 | 0.4223 | 0.4223 | 0.0 | 1.74 Other | | 0.05702 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533248 ave 533248 max 533248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533248 Ave neighs/atom = 133.312 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.905369288236, Press = 0.892321366877917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17496.111 -17496.111 -17645.472 -17645.472 288.94892 288.94892 44108.219 44108.219 2725.8227 2725.8227 8000 -17491.701 -17491.701 -17647.689 -17647.689 301.76969 301.76969 44121.879 44121.879 2059.5599 2059.5599 Loop time of 24.6872 on 1 procs for 1000 steps with 4000 atoms Performance: 3.500 ns/day, 6.858 hours/ns, 40.507 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.066 | 24.066 | 24.066 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11935 | 0.11935 | 0.11935 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48183 | 0.48183 | 0.48183 | 0.0 | 1.95 Other | | 0.01975 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533366 ave 533366 max 533366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533366 Ave neighs/atom = 133.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.941905119264, Press = 0.928376051712073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17491.701 -17491.701 -17647.689 -17647.689 301.76969 301.76969 44121.879 44121.879 2059.5599 2059.5599 9000 -17491.164 -17491.164 -17641.428 -17641.428 290.69638 290.69638 44142.504 44142.504 1910.5277 1910.5277 Loop time of 24.6377 on 1 procs for 1000 steps with 4000 atoms Performance: 3.507 ns/day, 6.844 hours/ns, 40.588 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.133 | 24.133 | 24.133 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099668 | 0.099668 | 0.099668 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36531 | 0.36531 | 0.36531 | 0.0 | 1.48 Other | | 0.03983 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533410 ave 533410 max 533410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533410 Ave neighs/atom = 133.352 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.037740088622, Press = 0.649822216741281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17491.164 -17491.164 -17641.428 -17641.428 290.69638 290.69638 44142.504 44142.504 1910.5277 1910.5277 10000 -17494.404 -17494.404 -17645.074 -17645.074 291.48148 291.48148 44146.597 44146.597 1274.4581 1274.4581 Loop time of 24.4057 on 1 procs for 1000 steps with 4000 atoms Performance: 3.540 ns/day, 6.779 hours/ns, 40.974 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.724 | 23.724 | 23.724 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11613 | 0.11613 | 0.11613 | 0.0 | 0.48 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.5056 | 0.5056 | 0.5056 | 0.0 | 2.07 Other | | 0.05999 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533382 ave 533382 max 533382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533382 Ave neighs/atom = 133.345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.298350108396, Press = -1.21744714625519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17494.404 -17494.404 -17645.074 -17645.074 291.48148 291.48148 44146.597 44146.597 1274.4581 1274.4581 11000 -17491.953 -17491.953 -17644.222 -17644.222 294.57386 294.57386 44164.225 44164.225 738.26103 738.26103 Loop time of 24.039 on 1 procs for 1000 steps with 4000 atoms Performance: 3.594 ns/day, 6.678 hours/ns, 41.599 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.478 | 23.478 | 23.478 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099485 | 0.099485 | 0.099485 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42227 | 0.42227 | 0.42227 | 0.0 | 1.76 Other | | 0.03971 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533290 ave 533290 max 533290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533290 Ave neighs/atom = 133.322 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.268427767178, Press = 2.07925884848429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17491.953 -17491.953 -17644.222 -17644.222 294.57386 294.57386 44164.225 44164.225 738.26103 738.26103 12000 -17492.885 -17492.885 -17645.261 -17645.261 294.7812 294.7812 44147.459 44147.459 1241.6633 1241.6633 Loop time of 22.8575 on 1 procs for 1000 steps with 4000 atoms Performance: 3.780 ns/day, 6.349 hours/ns, 43.749 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.287 | 22.287 | 22.287 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099426 | 0.099426 | 0.099426 | 0.0 | 0.43 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.4133 | 0.4133 | 0.4133 | 0.0 | 1.81 Other | | 0.05741 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533206 ave 533206 max 533206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533206 Ave neighs/atom = 133.302 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.311692099088, Press = 1.12488929175125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17492.885 -17492.885 -17645.261 -17645.261 294.7812 294.7812 44147.459 44147.459 1241.6633 1241.6633 13000 -17493.76 -17493.76 -17647.19 -17647.19 296.82075 296.82075 44115.434 44115.434 2311.0181 2311.0181 Loop time of 23.1859 on 1 procs for 1000 steps with 4000 atoms Performance: 3.726 ns/day, 6.441 hours/ns, 43.130 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.483 | 22.483 | 22.483 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099303 | 0.099303 | 0.099303 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52335 | 0.52335 | 0.52335 | 0.0 | 2.26 Other | | 0.07997 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533124 ave 533124 max 533124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533124 Ave neighs/atom = 133.281 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.354812018177, Press = 2.47082047989822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17493.76 -17493.76 -17647.19 -17647.19 296.82075 296.82075 44115.434 44115.434 2311.0181 2311.0181 14000 -17486.78 -17486.78 -17640.36 -17640.36 297.11117 297.11117 44120.379 44120.379 2968.9097 2968.9097 Loop time of 23.7291 on 1 procs for 1000 steps with 4000 atoms Performance: 3.641 ns/day, 6.591 hours/ns, 42.142 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.091 | 23.091 | 23.091 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039236 | 0.039236 | 0.039236 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.54482 | 0.54482 | 0.54482 | 0.0 | 2.30 Other | | 0.05349 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533372 ave 533372 max 533372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533372 Ave neighs/atom = 133.343 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.4297587616, Press = 3.02305963445158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17486.78 -17486.78 -17640.36 -17640.36 297.11117 297.11117 44120.379 44120.379 2968.9097 2968.9097 15000 -17493.762 -17493.762 -17645.799 -17645.799 294.12542 294.12542 44141.533 44141.533 1417.9113 1417.9113 Loop time of 23.0126 on 1 procs for 1000 steps with 4000 atoms Performance: 3.754 ns/day, 6.392 hours/ns, 43.455 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.44 | 22.44 | 22.44 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17978 | 0.17978 | 0.17978 | 0.0 | 0.78 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37267 | 0.37267 | 0.37267 | 0.0 | 1.62 Other | | 0.02006 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533060 ave 533060 max 533060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533060 Ave neighs/atom = 133.265 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.549445238579, Press = -0.253624790560124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17493.762 -17493.762 -17645.799 -17645.799 294.12542 294.12542 44141.533 44141.533 1417.9113 1417.9113 16000 -17491.088 -17491.088 -17643.266 -17643.266 294.39891 294.39891 44155.578 44155.578 1151.2956 1151.2956 Loop time of 22.0737 on 1 procs for 1000 steps with 4000 atoms Performance: 3.914 ns/day, 6.132 hours/ns, 45.303 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.6 | 21.6 | 21.6 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080363 | 0.080363 | 0.080363 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3534 | 0.3534 | 0.3534 | 0.0 | 1.60 Other | | 0.04039 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533204 ave 533204 max 533204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533204 Ave neighs/atom = 133.301 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.609272976508, Press = 0.397929191239714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17491.088 -17491.088 -17643.266 -17643.266 294.39891 294.39891 44155.578 44155.578 1151.2956 1151.2956 17000 -17494.286 -17494.286 -17646.87 -17646.87 295.18449 295.18449 44168.625 44168.625 201.29376 201.29376 Loop time of 22.4883 on 1 procs for 1000 steps with 4000 atoms Performance: 3.842 ns/day, 6.247 hours/ns, 44.468 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.988 | 21.988 | 21.988 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05905 | 0.05905 | 0.05905 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36145 | 0.36145 | 0.36145 | 0.0 | 1.61 Other | | 0.07977 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532974 ave 532974 max 532974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532974 Ave neighs/atom = 133.244 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.555234896212, Press = 0.466337855357708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17494.286 -17494.286 -17646.87 -17646.87 295.18449 295.18449 44168.625 44168.625 201.29376 201.29376 18000 -17489.225 -17489.225 -17643.42 -17643.42 298.30118 298.30118 44178.765 44178.765 272.92206 272.92206 Loop time of 22.5118 on 1 procs for 1000 steps with 4000 atoms Performance: 3.838 ns/day, 6.253 hours/ns, 44.421 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.857 | 21.857 | 21.857 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14028 | 0.14028 | 0.14028 | 0.0 | 0.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44346 | 0.44346 | 0.44346 | 0.0 | 1.97 Other | | 0.07128 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533204 ave 533204 max 533204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533204 Ave neighs/atom = 133.301 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.680957792929, Press = -0.34095205364013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17489.225 -17489.225 -17643.42 -17643.42 298.30118 298.30118 44178.765 44178.765 272.92206 272.92206 19000 -17494.69 -17494.69 -17644.943 -17644.943 290.67359 290.67359 44153.074 44153.074 997.91966 997.91966 Loop time of 22.497 on 1 procs for 1000 steps with 4000 atoms Performance: 3.841 ns/day, 6.249 hours/ns, 44.450 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.837 | 21.837 | 21.837 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098944 | 0.098944 | 0.098944 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.52311 | 0.52311 | 0.52311 | 0.0 | 2.33 Other | | 0.03775 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532974 ave 532974 max 532974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532974 Ave neighs/atom = 133.244 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.74912350645, Press = -1.26582036142458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17494.69 -17494.69 -17644.943 -17644.943 290.67359 290.67359 44153.074 44153.074 997.91966 997.91966 20000 -17493.164 -17493.164 -17643.752 -17643.752 291.32221 291.32221 44150.052 44150.052 1279.815 1279.815 Loop time of 21.7363 on 1 procs for 1000 steps with 4000 atoms Performance: 3.975 ns/day, 6.038 hours/ns, 46.006 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.045 | 21.045 | 21.045 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18933 | 0.18933 | 0.18933 | 0.0 | 0.87 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44196 | 0.44196 | 0.44196 | 0.0 | 2.03 Other | | 0.05977 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533284 ave 533284 max 533284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533284 Ave neighs/atom = 133.321 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.748897310019, Press = -1.19592289860491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17493.164 -17493.164 -17643.752 -17643.752 291.32221 291.32221 44150.052 44150.052 1279.815 1279.815 21000 -17492.581 -17492.581 -17644.113 -17644.113 293.14838 293.14838 44136.112 44136.112 1860.2189 1860.2189 Loop time of 20.7262 on 1 procs for 1000 steps with 4000 atoms Performance: 4.169 ns/day, 5.757 hours/ns, 48.248 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.098 | 20.098 | 20.098 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099319 | 0.099319 | 0.099319 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47952 | 0.47952 | 0.47952 | 0.0 | 2.31 Other | | 0.04971 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533274 ave 533274 max 533274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533274 Ave neighs/atom = 133.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.728617041794, Press = -1.0449089493938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17492.581 -17492.581 -17644.113 -17644.113 293.14838 293.14838 44136.112 44136.112 1860.2189 1860.2189 22000 -17492.286 -17492.286 -17645.619 -17645.619 296.63143 296.63143 44110.359 44110.359 2714.2691 2714.2691 Loop time of 20.5843 on 1 procs for 1000 steps with 4000 atoms Performance: 4.197 ns/day, 5.718 hours/ns, 48.581 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.042 | 20.042 | 20.042 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099716 | 0.099716 | 0.099716 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34273 | 0.34273 | 0.34273 | 0.0 | 1.66 Other | | 0.1002 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533506 ave 533506 max 533506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533506 Ave neighs/atom = 133.376 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.685796357472, Press = -0.424286248821762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17492.286 -17492.286 -17645.619 -17645.619 296.63143 296.63143 44110.359 44110.359 2714.2691 2714.2691 23000 -17493.128 -17493.128 -17645.297 -17645.297 294.38134 294.38134 44118.708 44118.708 2398.731 2398.731 Loop time of 21.2094 on 1 procs for 1000 steps with 4000 atoms Performance: 4.074 ns/day, 5.892 hours/ns, 47.149 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.527 | 20.527 | 20.527 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099527 | 0.099527 | 0.099527 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46325 | 0.46325 | 0.46325 | 0.0 | 2.18 Other | | 0.1201 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533446 ave 533446 max 533446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533446 Ave neighs/atom = 133.362 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.688516525299, Press = -0.635576601357811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17493.128 -17493.128 -17645.297 -17645.297 294.38134 294.38134 44118.708 44118.708 2398.731 2398.731 24000 -17488.291 -17488.291 -17643.039 -17643.039 299.37131 299.37131 44156.854 44156.854 1183.0061 1183.0061 Loop time of 19.8081 on 1 procs for 1000 steps with 4000 atoms Performance: 4.362 ns/day, 5.502 hours/ns, 50.484 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.35 | 19.35 | 19.35 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078269 | 0.078269 | 0.078269 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34025 | 0.34025 | 0.34025 | 0.0 | 1.72 Other | | 0.03955 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533364 ave 533364 max 533364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533364 Ave neighs/atom = 133.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.652685744027, Press = -0.458268601437385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17488.291 -17488.291 -17643.039 -17643.039 299.37131 299.37131 44156.854 44156.854 1183.0061 1183.0061 25000 -17495.114 -17495.114 -17646.537 -17646.537 292.93645 292.93645 44161.575 44161.575 473.08683 473.08683 Loop time of 19.4119 on 1 procs for 1000 steps with 4000 atoms Performance: 4.451 ns/day, 5.392 hours/ns, 51.515 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.913 | 18.913 | 18.913 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078847 | 0.078847 | 0.078847 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38033 | 0.38033 | 0.38033 | 0.0 | 1.96 Other | | 0.03985 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532918 ave 532918 max 532918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532918 Ave neighs/atom = 133.23 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.677462948765, Press = -1.0107470564017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17495.114 -17495.114 -17646.537 -17646.537 292.93645 292.93645 44161.575 44161.575 473.08683 473.08683 26000 -17490.928 -17490.928 -17641.238 -17641.238 290.78448 290.78448 44150.13 44150.13 1597.3208 1597.3208 Loop time of 20.2871 on 1 procs for 1000 steps with 4000 atoms Performance: 4.259 ns/day, 5.635 hours/ns, 49.292 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.827 | 19.827 | 19.827 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07873 | 0.07873 | 0.07873 | 0.0 | 0.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34163 | 0.34163 | 0.34163 | 0.0 | 1.68 Other | | 0.0397 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533128 ave 533128 max 533128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533128 Ave neighs/atom = 133.282 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.621479465717, Press = 0.04772041834718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17490.928 -17490.928 -17641.238 -17641.238 290.78448 290.78448 44150.13 44150.13 1597.3208 1597.3208 27000 -17496.514 -17496.514 -17645.709 -17645.709 288.62812 288.62812 44140.44 44140.44 1415.5065 1415.5065 Loop time of 19.5913 on 1 procs for 1000 steps with 4000 atoms Performance: 4.410 ns/day, 5.442 hours/ns, 51.043 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.028 | 19.028 | 19.028 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10033 | 0.10033 | 0.10033 | 0.0 | 0.51 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.38283 | 0.38283 | 0.38283 | 0.0 | 1.95 Other | | 0.07978 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532902 ave 532902 max 532902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532902 Ave neighs/atom = 133.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.53318518133, Press = 0.444668881241901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17496.514 -17496.514 -17645.709 -17645.709 288.62812 288.62812 44140.44 44140.44 1415.5065 1415.5065 28000 -17489.615 -17489.615 -17644.809 -17644.809 300.23476 300.23476 44133.429 44133.429 1896.5599 1896.5599 Loop time of 20.179 on 1 procs for 1000 steps with 4000 atoms Performance: 4.282 ns/day, 5.605 hours/ns, 49.556 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.614 | 19.614 | 19.614 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14008 | 0.14008 | 0.14008 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36521 | 0.36521 | 0.36521 | 0.0 | 1.81 Other | | 0.0598 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533388 ave 533388 max 533388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533388 Ave neighs/atom = 133.347 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.504196477524, Press = 1.24330835537744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17489.615 -17489.615 -17644.809 -17644.809 300.23476 300.23476 44133.429 44133.429 1896.5599 1896.5599 29000 -17490.809 -17490.809 -17644.812 -17644.812 297.92879 297.92879 44135.468 44135.468 1822.7456 1822.7456 Loop time of 19.4815 on 1 procs for 1000 steps with 4000 atoms Performance: 4.435 ns/day, 5.412 hours/ns, 51.331 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.881 | 18.881 | 18.881 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11906 | 0.11906 | 0.11906 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44131 | 0.44131 | 0.44131 | 0.0 | 2.27 Other | | 0.03984 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533054 ave 533054 max 533054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533054 Ave neighs/atom = 133.263 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.51341038263, Press = 0.961737538846098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17490.809 -17490.809 -17644.812 -17644.812 297.92879 297.92879 44135.468 44135.468 1822.7456 1822.7456 30000 -17492.817 -17492.817 -17644.891 -17644.891 294.19898 294.19898 44141.941 44141.941 1516.9424 1516.9424 Loop time of 19.8906 on 1 procs for 1000 steps with 4000 atoms Performance: 4.344 ns/day, 5.525 hours/ns, 50.275 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.489 | 19.489 | 19.489 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099097 | 0.099097 | 0.099097 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2428 | 0.2428 | 0.2428 | 0.0 | 1.22 Other | | 0.06005 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533302 ave 533302 max 533302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533302 Ave neighs/atom = 133.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.509004217399, Press = 1.03161585751404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17492.817 -17492.817 -17644.891 -17644.891 294.19898 294.19898 44141.941 44141.941 1516.9424 1516.9424 31000 -17493.429 -17493.429 -17644.622 -17644.622 292.49292 292.49292 44139.916 44139.916 1630.4727 1630.4727 Loop time of 20.0628 on 1 procs for 1000 steps with 4000 atoms Performance: 4.306 ns/day, 5.573 hours/ns, 49.843 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.546 | 19.546 | 19.546 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059058 | 0.059058 | 0.059058 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43751 | 0.43751 | 0.43751 | 0.0 | 2.18 Other | | 0.0198 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533238 ave 533238 max 533238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533238 Ave neighs/atom = 133.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.588582317732, Press = -0.0157262281624336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17493.429 -17493.429 -17644.622 -17644.622 292.49292 292.49292 44139.916 44139.916 1630.4727 1630.4727 32000 -17490.256 -17490.256 -17645.659 -17645.659 300.63756 300.63756 44148.083 44148.083 1244.7809 1244.7809 Loop time of 19.0643 on 1 procs for 1000 steps with 4000 atoms Performance: 4.532 ns/day, 5.296 hours/ns, 52.454 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.629 | 18.629 | 18.629 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059512 | 0.059512 | 0.059512 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.31546 | 0.31546 | 0.31546 | 0.0 | 1.65 Other | | 0.05999 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533360 ave 533360 max 533360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533360 Ave neighs/atom = 133.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.572276528116, Press = 0.21188529270694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17490.256 -17490.256 -17645.659 -17645.659 300.63756 300.63756 44148.083 44148.083 1244.7809 1244.7809 33000 -17494.141 -17494.141 -17644.152 -17644.152 290.2059 290.2059 44125.282 44125.282 2207.3614 2207.3614 Loop time of 20.4012 on 1 procs for 1000 steps with 4000 atoms Performance: 4.235 ns/day, 5.667 hours/ns, 49.017 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.827 | 19.827 | 19.827 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07981 | 0.07981 | 0.07981 | 0.0 | 0.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4546 | 0.4546 | 0.4546 | 0.0 | 2.23 Other | | 0.0399 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533312 ave 533312 max 533312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533312 Ave neighs/atom = 133.328 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.607033665521, Press = 0.0496732126121665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17494.141 -17494.141 -17644.152 -17644.152 290.2059 290.2059 44125.282 44125.282 2207.3614 2207.3614 34000 -17485.945 -17485.945 -17640.705 -17640.705 299.39236 299.39236 44141.272 44141.272 2097.6998 2097.6998 Loop time of 19.0646 on 1 procs for 1000 steps with 4000 atoms Performance: 4.532 ns/day, 5.296 hours/ns, 52.453 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.467 | 18.467 | 18.467 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17908 | 0.17908 | 0.17908 | 0.0 | 0.94 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39838 | 0.39838 | 0.39838 | 0.0 | 2.09 Other | | 0.0197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533388 ave 533388 max 533388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533388 Ave neighs/atom = 133.347 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.649931291507, Press = 0.0829574897360779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17485.945 -17485.945 -17640.705 -17640.705 299.39236 299.39236 44141.272 44141.272 2097.6998 2097.6998 35000 -17492.225 -17492.225 -17645.393 -17645.393 296.31446 296.31446 44159.707 44159.707 751.26169 751.26169 Loop time of 19.4044 on 1 procs for 1000 steps with 4000 atoms Performance: 4.453 ns/day, 5.390 hours/ns, 51.535 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.921 | 18.921 | 18.921 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059714 | 0.059714 | 0.059714 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40383 | 0.40383 | 0.40383 | 0.0 | 2.08 Other | | 0.02002 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533268 ave 533268 max 533268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533268 Ave neighs/atom = 133.317 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.647243475061, Press = -0.224246255680309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17492.225 -17492.225 -17645.393 -17645.393 296.31446 296.31446 44159.707 44159.707 751.26169 751.26169 36000 -17497.605 -17497.605 -17649.003 -17649.003 292.88946 292.88946 44158.172 44158.172 349.7333 349.7333 Loop time of 24.3233 on 1 procs for 1000 steps with 4000 atoms Performance: 3.552 ns/day, 6.756 hours/ns, 41.113 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.69 | 23.69 | 23.69 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16954 | 0.16954 | 0.16954 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44414 | 0.44414 | 0.44414 | 0.0 | 1.83 Other | | 0.01996 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533228 ave 533228 max 533228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533228 Ave neighs/atom = 133.307 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.619445625084, Press = -0.415764627128251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17497.605 -17497.605 -17649.003 -17649.003 292.88946 292.88946 44158.172 44158.172 349.7333 349.7333 37000 -17493.395 -17493.395 -17646.674 -17646.674 296.52982 296.52982 44160.532 44160.532 565.11363 565.11363 Loop time of 22.4558 on 1 procs for 1000 steps with 4000 atoms Performance: 3.848 ns/day, 6.238 hours/ns, 44.532 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.964 | 21.964 | 21.964 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059639 | 0.059639 | 0.059639 | 0.0 | 0.27 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39261 | 0.39261 | 0.39261 | 0.0 | 1.75 Other | | 0.03996 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533528 ave 533528 max 533528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533528 Ave neighs/atom = 133.382 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.588798968564, Press = -0.225477871704018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17493.395 -17493.395 -17646.674 -17646.674 296.52982 296.52982 44160.532 44160.532 565.11363 565.11363 38000 -17501.225 -17501.225 -17648.091 -17648.091 284.12161 284.12161 44111.571 44111.571 2249.2284 2249.2284 Loop time of 23.5636 on 1 procs for 1000 steps with 4000 atoms Performance: 3.667 ns/day, 6.545 hours/ns, 42.438 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.04 | 23.04 | 23.04 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079705 | 0.079705 | 0.079705 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3639 | 0.3639 | 0.3639 | 0.0 | 1.54 Other | | 0.0803 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533138 ave 533138 max 533138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533138 Ave neighs/atom = 133.285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.501508541494, Press = 0.145056765607792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17501.225 -17501.225 -17648.091 -17648.091 284.12161 284.12161 44111.571 44111.571 2249.2284 2249.2284 39000 -17492.315 -17492.315 -17644.68 -17644.68 294.75867 294.75867 44103.613 44103.613 3079.3107 3079.3107 Loop time of 22.9883 on 1 procs for 1000 steps with 4000 atoms Performance: 3.758 ns/day, 6.386 hours/ns, 43.500 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.425 | 22.425 | 22.425 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098845 | 0.098845 | 0.098845 | 0.0 | 0.43 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.40331 | 0.40331 | 0.40331 | 0.0 | 1.75 Other | | 0.06159 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533488 ave 533488 max 533488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533488 Ave neighs/atom = 133.372 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.479217760776, Press = 0.147859374224167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17492.315 -17492.315 -17644.68 -17644.68 294.75867 294.75867 44103.613 44103.613 3079.3107 3079.3107 40000 -17491.263 -17491.263 -17646.354 -17646.354 300.03385 300.03385 44129.632 44129.632 1892.119 1892.119 Loop time of 22.3076 on 1 procs for 1000 steps with 4000 atoms Performance: 3.873 ns/day, 6.197 hours/ns, 44.828 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.826 | 21.826 | 21.826 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079362 | 0.079362 | 0.079362 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34203 | 0.34203 | 0.34203 | 0.0 | 1.53 Other | | 0.06002 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533488 ave 533488 max 533488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533488 Ave neighs/atom = 133.372 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.472104377182, Press = -0.155438723286886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17491.263 -17491.263 -17646.354 -17646.354 300.03385 300.03385 44129.632 44129.632 1892.119 1892.119 41000 -17494.935 -17494.935 -17646.855 -17646.855 293.9009 293.9009 44133.195 44133.195 1614.9589 1614.9589 Loop time of 22.6357 on 1 procs for 1000 steps with 4000 atoms Performance: 3.817 ns/day, 6.288 hours/ns, 44.178 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.903 | 21.903 | 21.903 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1198 | 0.1198 | 0.1198 | 0.0 | 0.53 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.57362 | 0.57362 | 0.57362 | 0.0 | 2.53 Other | | 0.03973 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533320 ave 533320 max 533320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533320 Ave neighs/atom = 133.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.520982233363, Press = -0.298283316447404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17494.935 -17494.935 -17646.855 -17646.855 293.9009 293.9009 44133.195 44133.195 1614.9589 1614.9589 42000 -17489.319 -17489.319 -17642.94 -17642.94 297.19023 297.19023 44145.851 44145.851 1644.8593 1644.8593 Loop time of 23.5561 on 1 procs for 1000 steps with 4000 atoms Performance: 3.668 ns/day, 6.543 hours/ns, 42.452 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.035 | 23.035 | 23.035 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079822 | 0.079822 | 0.079822 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38072 | 0.38072 | 0.38072 | 0.0 | 1.62 Other | | 0.06024 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533500 ave 533500 max 533500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533500 Ave neighs/atom = 133.375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.524965654434, Press = 0.125176217868348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17489.319 -17489.319 -17642.94 -17642.94 297.19023 297.19023 44145.851 44145.851 1644.8593 1644.8593 43000 -17492.489 -17492.489 -17645.568 -17645.568 296.14305 296.14305 44143.065 44143.065 1451.3149 1451.3149 Loop time of 22.5567 on 1 procs for 1000 steps with 4000 atoms Performance: 3.830 ns/day, 6.266 hours/ns, 44.333 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.04 | 22.04 | 22.04 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11933 | 0.11933 | 0.11933 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35778 | 0.35778 | 0.35778 | 0.0 | 1.59 Other | | 0.0397 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533230 ave 533230 max 533230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533230 Ave neighs/atom = 133.308 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.506235532482, Press = 0.12551035302437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17492.489 -17492.489 -17645.568 -17645.568 296.14305 296.14305 44143.065 44143.065 1451.3149 1451.3149 44000 -17491.524 -17491.524 -17644.274 -17644.274 295.50513 295.50513 44143.069 44143.069 1565.3027 1565.3027 Loop time of 23.7997 on 1 procs for 1000 steps with 4000 atoms Performance: 3.630 ns/day, 6.611 hours/ns, 42.017 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.141 | 23.141 | 23.141 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069863 | 0.069863 | 0.069863 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50855 | 0.50855 | 0.50855 | 0.0 | 2.14 Other | | 0.08024 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533350 ave 533350 max 533350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533350 Ave neighs/atom = 133.338 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.460482632852, Press = 0.433162002365475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17491.524 -17491.524 -17644.274 -17644.274 295.50513 295.50513 44143.069 44143.069 1565.3027 1565.3027 45000 -17497.129 -17497.129 -17648.577 -17648.577 292.9854 292.9854 44137.078 44137.078 1240.8934 1240.8934 Loop time of 22.5871 on 1 procs for 1000 steps with 4000 atoms Performance: 3.825 ns/day, 6.274 hours/ns, 44.273 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.974 | 21.974 | 21.974 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1397 | 0.1397 | 0.1397 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38382 | 0.38382 | 0.38382 | 0.0 | 1.70 Other | | 0.0898 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533264 ave 533264 max 533264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533264 Ave neighs/atom = 133.316 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.445997079071, Press = 0.360807957951272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17497.129 -17497.129 -17648.577 -17648.577 292.9854 292.9854 44137.078 44137.078 1240.8934 1240.8934 46000 -17491.334 -17491.334 -17643.951 -17643.951 295.24788 295.24788 44156.231 44156.231 1111.6951 1111.6951 Loop time of 22.8867 on 1 procs for 1000 steps with 4000 atoms Performance: 3.775 ns/day, 6.357 hours/ns, 43.693 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.343 | 22.343 | 22.343 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059292 | 0.059292 | 0.059292 | 0.0 | 0.26 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.44465 | 0.44465 | 0.44465 | 0.0 | 1.94 Other | | 0.03997 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533480 ave 533480 max 533480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533480 Ave neighs/atom = 133.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.41367882384, Press = 0.191016851918499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17491.334 -17491.334 -17643.951 -17643.951 295.24788 295.24788 44156.231 44156.231 1111.6951 1111.6951 47000 -17493.699 -17493.699 -17646.368 -17646.368 295.3478 295.3478 44167.151 44167.151 342.06717 342.06717 Loop time of 22.5944 on 1 procs for 1000 steps with 4000 atoms Performance: 3.824 ns/day, 6.276 hours/ns, 44.259 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.146 | 22.146 | 22.146 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038661 | 0.038661 | 0.038661 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39029 | 0.39029 | 0.39029 | 0.0 | 1.73 Other | | 0.01962 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533176 ave 533176 max 533176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533176 Ave neighs/atom = 133.294 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.406414352956, Press = -0.278741328215147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17493.699 -17493.699 -17646.368 -17646.368 295.3478 295.3478 44167.151 44167.151 342.06717 342.06717 48000 -17487.876 -17487.876 -17639.339 -17639.339 293.01451 293.01451 44172.01 44172.01 958.39662 958.39662 Loop time of 23.2381 on 1 procs for 1000 steps with 4000 atoms Performance: 3.718 ns/day, 6.455 hours/ns, 43.033 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.608 | 22.608 | 22.608 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046982 | 0.046982 | 0.046982 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.5232 | 0.5232 | 0.5232 | 0.0 | 2.25 Other | | 0.06008 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533306 ave 533306 max 533306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533306 Ave neighs/atom = 133.327 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.440098761043, Press = -0.360656610172741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17487.876 -17487.876 -17639.339 -17639.339 293.01451 293.01451 44172.01 44172.01 958.39662 958.39662 49000 -17494.643 -17494.643 -17647.393 -17647.393 295.50433 295.50433 44158.71 44158.71 556.14498 556.14498 Loop time of 22.4819 on 1 procs for 1000 steps with 4000 atoms Performance: 3.843 ns/day, 6.245 hours/ns, 44.480 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.97 | 21.97 | 21.97 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079528 | 0.079528 | 0.079528 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41242 | 0.41242 | 0.41242 | 0.0 | 1.83 Other | | 0.01995 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532978 ave 532978 max 532978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532978 Ave neighs/atom = 133.244 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.446751103607, Press = -0.753364763031293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17494.643 -17494.643 -17647.393 -17647.393 295.50433 295.50433 44158.71 44158.71 556.14498 556.14498 50000 -17485.793 -17485.793 -17641.311 -17641.311 300.85913 300.85913 44137.317 44137.317 2207.1702 2207.1702 Loop time of 21.9099 on 1 procs for 1000 steps with 4000 atoms Performance: 3.943 ns/day, 6.086 hours/ns, 45.641 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.41 | 21.41 | 21.41 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049402 | 0.049402 | 0.049402 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.42026 | 0.42026 | 0.42026 | 0.0 | 1.92 Other | | 0.02992 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533420 ave 533420 max 533420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533420 Ave neighs/atom = 133.355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.475527041039, Press = -0.617562279747573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17485.793 -17485.793 -17641.311 -17641.311 300.85913 300.85913 44137.317 44137.317 2207.1702 2207.1702 51000 -17492.501 -17492.501 -17644.675 -17644.675 294.39141 294.39141 44116.171 44116.171 2575.5742 2575.5742 Loop time of 21.7741 on 1 procs for 1000 steps with 4000 atoms Performance: 3.968 ns/day, 6.048 hours/ns, 45.926 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.281 | 21.281 | 21.281 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059375 | 0.059375 | 0.059375 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41356 | 0.41356 | 0.41356 | 0.0 | 1.90 Other | | 0.01972 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533040 ave 533040 max 533040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533040 Ave neighs/atom = 133.26 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.481214410885, Press = -0.490249787134531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17492.501 -17492.501 -17644.675 -17644.675 294.39141 294.39141 44116.171 44116.171 2575.5742 2575.5742 52000 -17498.426 -17498.426 -17649.263 -17649.263 291.80522 291.80522 44120.8 44120.8 1771.3834 1771.3834 Loop time of 20.3816 on 1 procs for 1000 steps with 4000 atoms Performance: 4.239 ns/day, 5.662 hours/ns, 49.064 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.921 | 19.921 | 19.921 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059275 | 0.059275 | 0.059275 | 0.0 | 0.29 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.36197 | 0.36197 | 0.36197 | 0.0 | 1.78 Other | | 0.03981 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533542 ave 533542 max 533542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533542 Ave neighs/atom = 133.386 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.461163084776, Press = -0.563939776394797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17498.426 -17498.426 -17649.263 -17649.263 291.80522 291.80522 44120.8 44120.8 1771.3834 1771.3834 53000 -17491.272 -17491.272 -17643.791 -17643.791 295.05843 295.05843 44152.526 44152.526 1223.2666 1223.2666 Loop time of 19.8815 on 1 procs for 1000 steps with 4000 atoms Performance: 4.346 ns/day, 5.523 hours/ns, 50.298 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.49 | 19.49 | 19.49 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058951 | 0.058951 | 0.058951 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3131 | 0.3131 | 0.3131 | 0.0 | 1.57 Other | | 0.0197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533552 ave 533552 max 533552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533552 Ave neighs/atom = 133.388 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.420870121084, Press = -0.382990220921773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17491.272 -17491.272 -17643.791 -17643.791 295.05843 295.05843 44152.526 44152.526 1223.2666 1223.2666 54000 -17496.567 -17496.567 -17646.238 -17646.238 289.549 289.549 44149.871 44149.871 969.63275 969.63275 Loop time of 20.5273 on 1 procs for 1000 steps with 4000 atoms Performance: 4.209 ns/day, 5.702 hours/ns, 48.716 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.993 | 19.993 | 19.993 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079581 | 0.079581 | 0.079581 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43437 | 0.43437 | 0.43437 | 0.0 | 2.12 Other | | 0.01998 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533154 ave 533154 max 533154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533154 Ave neighs/atom = 133.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.389265173966, Press = -0.391876083947272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17496.567 -17496.567 -17646.238 -17646.238 289.549 289.549 44149.871 44149.871 969.63275 969.63275 55000 -17490.667 -17490.667 -17644.426 -17644.426 297.45748 297.45748 44164.039 44164.039 711.48122 711.48122 Loop time of 19.6392 on 1 procs for 1000 steps with 4000 atoms Performance: 4.399 ns/day, 5.455 hours/ns, 50.919 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.067 | 19.067 | 19.067 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13965 | 0.13965 | 0.13965 | 0.0 | 0.71 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41243 | 0.41243 | 0.41243 | 0.0 | 2.10 Other | | 0.01969 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533318 ave 533318 max 533318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533318 Ave neighs/atom = 133.329 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.382444189873, Press = -0.571184121264475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17490.667 -17490.667 -17644.426 -17644.426 297.45748 297.45748 44164.039 44164.039 711.48122 711.48122 56000 -17494.727 -17494.727 -17644.85 -17644.85 290.42265 290.42265 44144.086 44144.086 1389.0318 1389.0318 Loop time of 20.182 on 1 procs for 1000 steps with 4000 atoms Performance: 4.281 ns/day, 5.606 hours/ns, 49.549 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.749 | 19.749 | 19.749 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11966 | 0.11966 | 0.11966 | 0.0 | 0.59 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.25317 | 0.25317 | 0.25317 | 0.0 | 1.25 Other | | 0.06005 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533032 ave 533032 max 533032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533032 Ave neighs/atom = 133.258 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.377295275421, Press = -0.555575902664181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17494.727 -17494.727 -17644.85 -17644.85 290.42265 290.42265 44144.086 44144.086 1389.0318 1389.0318 57000 -17491.303 -17491.303 -17644.691 -17644.691 296.74068 296.74068 44142.938 44142.938 1522.3613 1522.3613 Loop time of 19.8354 on 1 procs for 1000 steps with 4000 atoms Performance: 4.356 ns/day, 5.510 hours/ns, 50.415 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.395 | 19.395 | 19.395 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1081 | 0.1081 | 0.1081 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25273 | 0.25273 | 0.25273 | 0.0 | 1.27 Other | | 0.07991 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533100 ave 533100 max 533100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533100 Ave neighs/atom = 133.275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.405913812517, Press = -0.788509755405159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17491.303 -17491.303 -17644.691 -17644.691 296.74068 296.74068 44142.938 44142.938 1522.3613 1522.3613 58000 -17494.614 -17494.614 -17646.904 -17646.904 294.6142 294.6142 44138.247 44138.247 1429.413 1429.413 Loop time of 20.9744 on 1 procs for 1000 steps with 4000 atoms Performance: 4.119 ns/day, 5.826 hours/ns, 47.677 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.298 | 20.298 | 20.298 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18011 | 0.18011 | 0.18011 | 0.0 | 0.86 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4168 | 0.4168 | 0.4168 | 0.0 | 1.99 Other | | 0.07996 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533204 ave 533204 max 533204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533204 Ave neighs/atom = 133.301 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.414737457737, Press = -0.730108904704866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17494.614 -17494.614 -17646.904 -17646.904 294.6142 294.6142 44138.247 44138.247 1429.413 1429.413 59000 -17490.964 -17490.964 -17642.528 -17642.528 293.21087 293.21087 44139.523 44139.523 1911.6122 1911.6122 Loop time of 19.9429 on 1 procs for 1000 steps with 4000 atoms Performance: 4.332 ns/day, 5.540 hours/ns, 50.143 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.42 | 19.42 | 19.42 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079595 | 0.079595 | 0.079595 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3635 | 0.3635 | 0.3635 | 0.0 | 1.82 Other | | 0.07997 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533446 ave 533446 max 533446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533446 Ave neighs/atom = 133.362 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.436051724026, Press = -0.600151916950535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17490.964 -17490.964 -17642.528 -17642.528 293.21087 293.21087 44139.523 44139.523 1911.6122 1911.6122 60000 -17487.428 -17487.428 -17641.016 -17641.016 297.12472 297.12472 44152.097 44152.097 1601.3041 1601.3041 Loop time of 19.1096 on 1 procs for 1000 steps with 4000 atoms Performance: 4.521 ns/day, 5.308 hours/ns, 52.330 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.773 | 18.773 | 18.773 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073209 | 0.073209 | 0.073209 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24324 | 0.24324 | 0.24324 | 0.0 | 1.27 Other | | 0.01989 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533346 ave 533346 max 533346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533346 Ave neighs/atom = 133.337 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.43578371166, Press = -0.470974156513311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17487.428 -17487.428 -17641.016 -17641.016 297.12472 297.12472 44152.097 44152.097 1601.3041 1601.3041 61000 -17494.857 -17494.857 -17647.437 -17647.437 295.17516 295.17516 44158.241 44158.241 540.53729 540.53729 Loop time of 18.2947 on 1 procs for 1000 steps with 4000 atoms Performance: 4.723 ns/day, 5.082 hours/ns, 54.661 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.765 | 17.765 | 17.765 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12868 | 0.12868 | 0.12868 | 0.0 | 0.70 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36158 | 0.36158 | 0.36158 | 0.0 | 1.98 Other | | 0.03959 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532830 ave 532830 max 532830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532830 Ave neighs/atom = 133.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.456546877774, Press = -0.568422293016039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17494.857 -17494.857 -17647.437 -17647.437 295.17516 295.17516 44158.241 44158.241 540.53729 540.53729 62000 -17493.656 -17493.656 -17643.465 -17643.465 289.81543 289.81543 44163.651 44163.651 788.80254 788.80254 Loop time of 16.4453 on 1 procs for 1000 steps with 4000 atoms Performance: 5.254 ns/day, 4.568 hours/ns, 60.808 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.014 | 16.014 | 16.014 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089058 | 0.089058 | 0.089058 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28232 | 0.28232 | 0.28232 | 0.0 | 1.72 Other | | 0.05985 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533404 ave 533404 max 533404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533404 Ave neighs/atom = 133.351 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.473324260592, Press = -0.406798591012409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17493.656 -17493.656 -17643.465 -17643.465 289.81543 289.81543 44163.651 44163.651 788.80254 788.80254 63000 -17491.235 -17491.235 -17643.727 -17643.727 295.00567 295.00567 44168.798 44168.798 607.00127 607.00127 Loop time of 17.447 on 1 procs for 1000 steps with 4000 atoms Performance: 4.952 ns/day, 4.846 hours/ns, 57.316 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.048 | 17.048 | 17.048 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078653 | 0.078653 | 0.078653 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30091 | 0.30091 | 0.30091 | 0.0 | 1.72 Other | | 0.01964 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533284 ave 533284 max 533284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533284 Ave neighs/atom = 133.321 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.499100109272, Press = -0.644492799340264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17491.235 -17491.235 -17643.727 -17643.727 295.00567 295.00567 44168.798 44168.798 607.00127 607.00127 64000 -17490.309 -17490.309 -17641.94 -17641.94 293.34114 293.34114 44175.842 44175.842 520.82945 520.82945 Loop time of 17.7916 on 1 procs for 1000 steps with 4000 atoms Performance: 4.856 ns/day, 4.942 hours/ns, 56.206 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.351 | 17.351 | 17.351 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078911 | 0.078911 | 0.078911 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28213 | 0.28213 | 0.28213 | 0.0 | 1.59 Other | | 0.07991 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533102 ave 533102 max 533102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533102 Ave neighs/atom = 133.275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.50026848402, Press = -0.608683985977362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17490.309 -17490.309 -17641.94 -17641.94 293.34114 293.34114 44175.842 44175.842 520.82945 520.82945 65000 -17496.812 -17496.812 -17647.66 -17647.66 291.8264 291.8264 44170.52 44170.52 -31.109865 -31.109865 Loop time of 17.7209 on 1 procs for 1000 steps with 4000 atoms Performance: 4.876 ns/day, 4.922 hours/ns, 56.431 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.34 | 17.34 | 17.34 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059042 | 0.059042 | 0.059042 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3018 | 0.3018 | 0.3018 | 0.0 | 1.70 Other | | 0.02034 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533084 ave 533084 max 533084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533084 Ave neighs/atom = 133.271 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.496520311186, Press = -0.707688093312373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17496.812 -17496.812 -17647.66 -17647.66 291.8264 291.8264 44170.52 44170.52 -31.109865 -31.109865 66000 -17493.254 -17493.254 -17646.041 -17646.041 295.57736 295.57736 44175.853 44175.853 73.245935 73.245935 Loop time of 17.8131 on 1 procs for 1000 steps with 4000 atoms Performance: 4.850 ns/day, 4.948 hours/ns, 56.138 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.432 | 17.432 | 17.432 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059047 | 0.059047 | 0.059047 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24212 | 0.24212 | 0.24212 | 0.0 | 1.36 Other | | 0.07997 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533140 ave 533140 max 533140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533140 Ave neighs/atom = 133.285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.48371216883, Press = -1.02447972345397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17493.254 -17493.254 -17646.041 -17646.041 295.57736 295.57736 44175.853 44175.853 73.245935 73.245935 67000 -17494.344 -17494.344 -17648.024 -17648.024 297.30414 297.30414 44171.132 44171.132 -49.654267 -49.654267 Loop time of 17.6775 on 1 procs for 1000 steps with 4000 atoms Performance: 4.888 ns/day, 4.910 hours/ns, 56.569 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.114 | 17.114 | 17.114 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11887 | 0.11887 | 0.11887 | 0.0 | 0.67 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42423 | 0.42423 | 0.42423 | 0.0 | 2.40 Other | | 0.02017 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533344 ave 533344 max 533344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533344 Ave neighs/atom = 133.336 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.442578379091, Press = -1.58127962971611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17494.344 -17494.344 -17648.024 -17648.024 297.30414 297.30414 44171.132 44171.132 -49.654267 -49.654267 68000 -17492.524 -17492.524 -17644.047 -17644.047 293.13208 293.13208 44176.314 44176.314 230.36884 230.36884 Loop time of 17.694 on 1 procs for 1000 steps with 4000 atoms Performance: 4.883 ns/day, 4.915 hours/ns, 56.516 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.172 | 17.172 | 17.172 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098839 | 0.098839 | 0.098839 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38282 | 0.38282 | 0.38282 | 0.0 | 2.16 Other | | 0.03982 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533230 ave 533230 max 533230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533230 Ave neighs/atom = 133.308 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.435185647287, Press = -1.14267922859945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17492.524 -17492.524 -17644.047 -17644.047 293.13208 293.13208 44176.314 44176.314 230.36884 230.36884 69000 -17488.023 -17488.023 -17642.886 -17642.886 299.59394 299.59394 44184.952 44184.952 125.96021 125.96021 Loop time of 17.732 on 1 procs for 1000 steps with 4000 atoms Performance: 4.873 ns/day, 4.926 hours/ns, 56.395 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.211 | 17.211 | 17.211 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11896 | 0.11896 | 0.11896 | 0.0 | 0.67 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34258 | 0.34258 | 0.34258 | 0.0 | 1.93 Other | | 0.05979 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533234 ave 533234 max 533234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533234 Ave neighs/atom = 133.309 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.428929633484, Press = -0.707894132635952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17488.023 -17488.023 -17642.886 -17642.886 299.59394 299.59394 44184.952 44184.952 125.96021 125.96021 70000 -17494.485 -17494.485 -17645.643 -17645.643 292.42479 292.42479 44169.525 44169.525 247.00394 247.00394 Loop time of 17.7914 on 1 procs for 1000 steps with 4000 atoms Performance: 4.856 ns/day, 4.942 hours/ns, 56.207 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.49 | 17.49 | 17.49 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058971 | 0.058971 | 0.058971 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22233 | 0.22233 | 0.22233 | 0.0 | 1.25 Other | | 0.01983 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533166 ave 533166 max 533166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533166 Ave neighs/atom = 133.292 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.435815054308, Press = -0.467111517412865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17494.485 -17494.485 -17645.643 -17645.643 292.42479 292.42479 44169.525 44169.525 247.00394 247.00394 71000 -17490.412 -17490.412 -17642.701 -17642.701 294.6124 294.6124 44179.943 44179.943 231.75958 231.75958 Loop time of 17.9593 on 1 procs for 1000 steps with 4000 atoms Performance: 4.811 ns/day, 4.989 hours/ns, 55.681 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.397 | 17.397 | 17.397 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079134 | 0.079134 | 0.079134 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46307 | 0.46307 | 0.46307 | 0.0 | 2.58 Other | | 0.01979 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533168 ave 533168 max 533168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533168 Ave neighs/atom = 133.292 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.422382895736, Press = -0.796133025567186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17490.412 -17490.412 -17642.701 -17642.701 294.6124 294.6124 44179.943 44179.943 231.75958 231.75958 72000 -17497.23 -17497.23 -17646.974 -17646.974 289.68955 289.68955 44179.488 44179.488 -285.40706 -285.40706 Loop time of 17.5834 on 1 procs for 1000 steps with 4000 atoms Performance: 4.914 ns/day, 4.884 hours/ns, 56.872 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.183 | 17.183 | 17.183 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079467 | 0.079467 | 0.079467 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30111 | 0.30111 | 0.30111 | 0.0 | 1.71 Other | | 0.01976 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532922 ave 532922 max 532922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532922 Ave neighs/atom = 133.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.409784190546, Press = -1.00270591358749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17497.23 -17497.23 -17646.974 -17646.974 289.68955 289.68955 44179.488 44179.488 -285.40706 -285.40706 73000 -17495.12 -17495.12 -17647.994 -17647.994 295.74459 295.74459 44174.2 44174.2 -190.93512 -190.93512 Loop time of 17.7523 on 1 procs for 1000 steps with 4000 atoms Performance: 4.867 ns/day, 4.931 hours/ns, 56.331 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.29 | 17.29 | 17.29 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13916 | 0.13916 | 0.13916 | 0.0 | 0.78 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30299 | 0.30299 | 0.30299 | 0.0 | 1.71 Other | | 0.01973 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533394 ave 533394 max 533394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533394 Ave neighs/atom = 133.349 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.395067151985, Press = -1.11319134435196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17495.12 -17495.12 -17647.994 -17647.994 295.74459 295.74459 44174.2 44174.2 -190.93512 -190.93512 74000 -17495.079 -17495.079 -17645.312 -17645.312 290.63574 290.63574 44161.304 44161.304 579.77975 579.77975 Loop time of 17.5856 on 1 procs for 1000 steps with 4000 atoms Performance: 4.913 ns/day, 4.885 hours/ns, 56.865 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.155 | 17.155 | 17.155 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038811 | 0.038811 | 0.038811 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35151 | 0.35151 | 0.35151 | 0.0 | 2.00 Other | | 0.03992 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533278 ave 533278 max 533278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533278 Ave neighs/atom = 133.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.407070857248, Press = -0.897938575813107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17495.079 -17495.079 -17645.312 -17645.312 290.63574 290.63574 44161.304 44161.304 579.77975 579.77975 75000 -17494.705 -17494.705 -17644.831 -17644.831 290.4295 290.4295 44166.901 44166.901 439.93104 439.93104 Loop time of 17.5566 on 1 procs for 1000 steps with 4000 atoms Performance: 4.921 ns/day, 4.877 hours/ns, 56.959 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.076 | 17.076 | 17.076 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11932 | 0.11932 | 0.11932 | 0.0 | 0.68 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30167 | 0.30167 | 0.30167 | 0.0 | 1.72 Other | | 0.05992 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533220 ave 533220 max 533220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533220 Ave neighs/atom = 133.305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.40218454417, Press = -0.730374852260335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17494.705 -17494.705 -17644.831 -17644.831 290.4295 290.4295 44166.901 44166.901 439.93104 439.93104 76000 -17490.691 -17490.691 -17642.992 -17642.992 294.63585 294.63585 44176.442 44176.442 363.8585 363.8585 Loop time of 17.6165 on 1 procs for 1000 steps with 4000 atoms Performance: 4.904 ns/day, 4.893 hours/ns, 56.765 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.987 | 16.987 | 16.987 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078539 | 0.078539 | 0.078539 | 0.0 | 0.45 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.49162 | 0.49162 | 0.49162 | 0.0 | 2.79 Other | | 0.05977 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533098 ave 533098 max 533098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533098 Ave neighs/atom = 133.274 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.400198102706, Press = -0.331879725049999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17490.691 -17490.691 -17642.992 -17642.992 294.63585 294.63585 44176.442 44176.442 363.8585 363.8585 77000 -17489.901 -17489.901 -17641.498 -17641.498 293.2761 293.2761 44170.483 44170.483 733.28072 733.28072 Loop time of 18.1023 on 1 procs for 1000 steps with 4000 atoms Performance: 4.773 ns/day, 5.028 hours/ns, 55.242 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.643 | 17.643 | 17.643 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11885 | 0.11885 | 0.11885 | 0.0 | 0.66 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32108 | 0.32108 | 0.32108 | 0.0 | 1.77 Other | | 0.01962 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532976 ave 532976 max 532976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532976 Ave neighs/atom = 133.244 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.397243385831, Press = -0.316375764399939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17489.901 -17489.901 -17641.498 -17641.498 293.2761 293.2761 44170.483 44170.483 733.28072 733.28072 78000 -17493.876 -17493.876 -17647.158 -17647.158 296.53441 296.53441 44156.044 44156.044 693.68034 693.68034 Loop time of 21.6108 on 1 procs for 1000 steps with 4000 atoms Performance: 3.998 ns/day, 6.003 hours/ns, 46.273 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.997 | 20.997 | 20.997 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14987 | 0.14987 | 0.14987 | 0.0 | 0.69 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42388 | 0.42388 | 0.42388 | 0.0 | 1.96 Other | | 0.04009 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532882 ave 532882 max 532882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532882 Ave neighs/atom = 133.22 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.418551051285, Press = -0.407176992605657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17493.876 -17493.876 -17647.158 -17647.158 296.53441 296.53441 44156.044 44156.044 693.68034 693.68034 79000 -17488.017 -17488.017 -17639.407 -17639.407 292.87342 292.87342 44126.887 44126.887 2786.8484 2786.8484 Loop time of 21.0998 on 1 procs for 1000 steps with 4000 atoms Performance: 4.095 ns/day, 5.861 hours/ns, 47.394 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.586 | 20.586 | 20.586 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12952 | 0.12952 | 0.12952 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34433 | 0.34433 | 0.34433 | 0.0 | 1.63 Other | | 0.03988 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533238 ave 533238 max 533238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533238 Ave neighs/atom = 133.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.43590794063, Press = -0.425493271214491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17488.017 -17488.017 -17639.407 -17639.407 292.87342 292.87342 44126.887 44126.887 2786.8484 2786.8484 80000 -17492.01 -17492.01 -17645.679 -17645.679 297.28381 297.28381 44137.545 44137.545 1679.2278 1679.2278 Loop time of 21.5845 on 1 procs for 1000 steps with 4000 atoms Performance: 4.003 ns/day, 5.996 hours/ns, 46.330 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.96 | 20.96 | 20.96 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15969 | 0.15969 | 0.15969 | 0.0 | 0.74 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37456 | 0.37456 | 0.37456 | 0.0 | 1.74 Other | | 0.09005 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533130 ave 533130 max 533130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533130 Ave neighs/atom = 133.282 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.428690556041, Press = -0.348646652607538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17492.01 -17492.01 -17645.679 -17645.679 297.28381 297.28381 44137.545 44137.545 1679.2278 1679.2278 81000 -17490.529 -17490.529 -17645.264 -17645.264 299.3451 299.3451 44153.932 44153.932 1093.1741 1093.1741 Loop time of 21.2836 on 1 procs for 1000 steps with 4000 atoms Performance: 4.059 ns/day, 5.912 hours/ns, 46.985 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.74 | 20.74 | 20.74 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059381 | 0.059381 | 0.059381 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42452 | 0.42452 | 0.42452 | 0.0 | 1.99 Other | | 0.05999 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533430 ave 533430 max 533430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533430 Ave neighs/atom = 133.357 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.417291820898, Press = -0.596489356089204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17490.529 -17490.529 -17645.264 -17645.264 299.3451 299.3451 44153.932 44153.932 1093.1741 1093.1741 82000 -17496.993 -17496.993 -17648.026 -17648.026 292.18206 292.18206 44136.333 44136.333 1346.6476 1346.6476 Loop time of 22.0759 on 1 procs for 1000 steps with 4000 atoms Performance: 3.914 ns/day, 6.132 hours/ns, 45.298 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.441 | 21.441 | 21.441 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089969 | 0.089969 | 0.089969 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40459 | 0.40459 | 0.40459 | 0.0 | 1.83 Other | | 0.1401 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533384 ave 533384 max 533384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533384 Ave neighs/atom = 133.346 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.40613617393, Press = -0.584436657687029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17496.993 -17496.993 -17648.026 -17648.026 292.18206 292.18206 44136.333 44136.333 1346.6476 1346.6476 83000 -17492.58 -17492.58 -17644.515 -17644.515 293.92881 293.92881 44148.752 44148.752 1257.8804 1257.8804 Loop time of 22.6872 on 1 procs for 1000 steps with 4000 atoms Performance: 3.808 ns/day, 6.302 hours/ns, 44.078 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.913 | 21.913 | 21.913 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079437 | 0.079437 | 0.079437 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.56418 | 0.56418 | 0.56418 | 0.0 | 2.49 Other | | 0.1302 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533538 ave 533538 max 533538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533538 Ave neighs/atom = 133.385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.396521396197, Press = -0.627043946595066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17492.58 -17492.58 -17644.515 -17644.515 293.92881 293.92881 44148.752 44148.752 1257.8804 1257.8804 84000 -17494.658 -17494.658 -17646.569 -17646.569 293.88231 293.88231 44153.327 44153.327 847.09143 847.09143 Loop time of 20.9728 on 1 procs for 1000 steps with 4000 atoms Performance: 4.120 ns/day, 5.826 hours/ns, 47.681 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.369 | 20.369 | 20.369 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1596 | 0.1596 | 0.1596 | 0.0 | 0.76 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42439 | 0.42439 | 0.42439 | 0.0 | 2.02 Other | | 0.01992 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533312 ave 533312 max 533312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533312 Ave neighs/atom = 133.328 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.366672344786, Press = -0.297115204813603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17494.658 -17494.658 -17646.569 -17646.569 293.88231 293.88231 44153.327 44153.327 847.09143 847.09143 85000 -17493.456 -17493.456 -17646.603 -17646.603 296.27387 296.27387 44168.707 44168.707 262.04372 262.04372 Loop time of 21.9533 on 1 procs for 1000 steps with 4000 atoms Performance: 3.936 ns/day, 6.098 hours/ns, 45.551 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.51 | 21.51 | 21.51 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04025 | 0.04025 | 0.04025 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36328 | 0.36328 | 0.36328 | 0.0 | 1.65 Other | | 0.03996 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533276 ave 533276 max 533276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533276 Ave neighs/atom = 133.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.363568025631, Press = -0.39118359718922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17493.456 -17493.456 -17646.603 -17646.603 296.27387 296.27387 44168.707 44168.707 262.04372 262.04372 86000 -17497.775 -17497.775 -17646.486 -17646.486 287.69019 287.69019 44135.878 44135.878 1495.8318 1495.8318 Loop time of 21.8654 on 1 procs for 1000 steps with 4000 atoms Performance: 3.951 ns/day, 6.074 hours/ns, 45.734 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.403 | 21.403 | 21.403 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11968 | 0.11968 | 0.11968 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32287 | 0.32287 | 0.32287 | 0.0 | 1.48 Other | | 0.01993 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533168 ave 533168 max 533168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533168 Ave neighs/atom = 133.292 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.331934891831, Press = -0.273264522578236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17497.775 -17497.775 -17646.486 -17646.486 287.69019 287.69019 44135.878 44135.878 1495.8318 1495.8318 87000 -17494.082 -17494.082 -17644.79 -17644.79 291.55635 291.55635 44092.241 44092.241 3504.3872 3504.3872 Loop time of 21.7858 on 1 procs for 1000 steps with 4000 atoms Performance: 3.966 ns/day, 6.052 hours/ns, 45.902 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.344 | 21.344 | 21.344 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079268 | 0.079268 | 0.079268 | 0.0 | 0.36 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.32264 | 0.32264 | 0.32264 | 0.0 | 1.48 Other | | 0.0398 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533448 ave 533448 max 533448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533448 Ave neighs/atom = 133.362 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 44180.2460834248 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0