# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.079999908804892*${_u_distance} variable latticeconst_converted equal 4.079999908804892*1 lattice fcc ${latticeconst_converted} lattice fcc 4.07999990880489 Lattice spacing in x,y,z = 4.08 4.08 4.08 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.8 40.8 40.8) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000354052 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AdamsFoilesWolfer_1989_Au__MO_087738844640_000 pair_coeff * * Au mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67917.3074457893 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67917.3074457893/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67917.3074457893/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67917.3074457893/(1*1*${_u_distance}) variable V0_metal equal 67917.3074457893/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67917.3074457893*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67917.3074457893 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55 ghost atom cutoff = 7.55 binsize = 3.775, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15547.791 -15547.791 -15720 -15720 333.15 333.15 67917.307 67917.307 2708.3585 2708.3585 1000 -15350.925 -15350.925 -15527.154 -15527.154 340.92775 340.92775 68738.819 68738.819 1615.8624 1615.8624 Loop time of 11.9383 on 1 procs for 1000 steps with 4000 atoms Performance: 7.237 ns/day, 3.316 hours/ns, 83.764 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.413 | 11.413 | 11.413 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078959 | 0.078959 | 0.078959 | 0.0 | 0.66 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.38663 | 0.38663 | 0.38663 | 0.0 | 3.24 Other | | 0.05943 | | | 0.50 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15350.925 -15350.925 -15527.154 -15527.154 340.92775 340.92775 68738.819 68738.819 1615.8624 1615.8624 2000 -15379.775 -15379.775 -15542.705 -15542.705 315.19865 315.19865 68710.413 68710.413 527.01414 527.01414 Loop time of 12.8055 on 1 procs for 1000 steps with 4000 atoms Performance: 6.747 ns/day, 3.557 hours/ns, 78.091 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.433 | 12.433 | 12.433 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060174 | 0.060174 | 0.060174 | 0.0 | 0.47 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.24235 | 0.24235 | 0.24235 | 0.0 | 1.89 Other | | 0.06997 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 387252 ave 387252 max 387252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387252 Ave neighs/atom = 96.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15379.775 -15379.775 -15542.705 -15542.705 315.19865 315.19865 68710.413 68710.413 527.01414 527.01414 3000 -15359.356 -15359.356 -15537.257 -15537.257 344.16148 344.16148 68780.014 68780.014 -107.22026 -107.22026 Loop time of 12.554 on 1 procs for 1000 steps with 4000 atoms Performance: 6.882 ns/day, 3.487 hours/ns, 79.656 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.259 | 12.259 | 12.259 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059361 | 0.059361 | 0.059361 | 0.0 | 0.47 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.21632 | 0.21632 | 0.21632 | 0.0 | 1.72 Other | | 0.01963 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385612 ave 385612 max 385612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385612 Ave neighs/atom = 96.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15359.356 -15359.356 -15537.257 -15537.257 344.16148 344.16148 68780.014 68780.014 -107.22026 -107.22026 4000 -15372.697 -15372.697 -15539.659 -15539.659 322.99896 322.99896 68755.113 68755.113 19.756348 19.756348 Loop time of 11.9255 on 1 procs for 1000 steps with 4000 atoms Performance: 7.245 ns/day, 3.313 hours/ns, 83.854 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.555 | 11.555 | 11.555 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079193 | 0.079193 | 0.079193 | 0.0 | 0.66 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.27183 | 0.27183 | 0.27183 | 0.0 | 2.28 Other | | 0.01956 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384788 ave 384788 max 384788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384788 Ave neighs/atom = 96.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15372.697 -15372.697 -15539.659 -15539.659 322.99896 322.99896 68755.113 68755.113 19.756348 19.756348 5000 -15378.129 -15378.129 -15545.642 -15545.642 324.06493 324.06493 68678.649 68678.649 1187.7961 1187.7961 Loop time of 14.9006 on 1 procs for 1000 steps with 4000 atoms Performance: 5.798 ns/day, 4.139 hours/ns, 67.111 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.464 | 14.464 | 14.464 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099256 | 0.099256 | 0.099256 | 0.0 | 0.67 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31723 | 0.31723 | 0.31723 | 0.0 | 2.13 Other | | 0.01966 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384428 ave 384428 max 384428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384428 Ave neighs/atom = 96.107 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 327.299741037811, Press = -258.530970621896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15378.129 -15378.129 -15545.642 -15545.642 324.06493 324.06493 68678.649 68678.649 1187.7961 1187.7961 6000 -15362.908 -15362.908 -15541.898 -15541.898 346.26968 346.26968 68716.015 68716.015 978.2686 978.2686 Loop time of 14.73 on 1 procs for 1000 steps with 4000 atoms Performance: 5.866 ns/day, 4.092 hours/ns, 67.889 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.288 | 14.288 | 14.288 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079233 | 0.079233 | 0.079233 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34285 | 0.34285 | 0.34285 | 0.0 | 2.33 Other | | 0.0198 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385074 ave 385074 max 385074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385074 Ave neighs/atom = 96.2685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.099963756233, Press = -44.9400644632711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15362.908 -15362.908 -15541.898 -15541.898 346.26968 346.26968 68716.015 68716.015 978.2686 978.2686 7000 -15371.326 -15371.326 -15543.343 -15543.343 332.77819 332.77819 68781.837 68781.837 -860.66856 -860.66856 Loop time of 11.6952 on 1 procs for 1000 steps with 4000 atoms Performance: 7.388 ns/day, 3.249 hours/ns, 85.505 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.353 | 11.353 | 11.353 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059192 | 0.059192 | 0.059192 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26321 | 0.26321 | 0.26321 | 0.0 | 2.25 Other | | 0.01972 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384208 ave 384208 max 384208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384208 Ave neighs/atom = 96.052 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.901415712393, Press = -22.024310091445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15371.326 -15371.326 -15543.343 -15543.343 332.77819 332.77819 68781.837 68781.837 -860.66856 -860.66856 8000 -15373.367 -15373.367 -15543.684 -15543.684 329.48981 329.48981 68750.104 68750.104 -245.21685 -245.21685 Loop time of 12.5459 on 1 procs for 1000 steps with 4000 atoms Performance: 6.887 ns/day, 3.485 hours/ns, 79.707 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.166 | 12.166 | 12.166 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099681 | 0.099681 | 0.099681 | 0.0 | 0.79 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26076 | 0.26076 | 0.26076 | 0.0 | 2.08 Other | | 0.01988 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383532 ave 383532 max 383532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383532 Ave neighs/atom = 95.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.906195552008, Press = -0.866323907076416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15373.367 -15373.367 -15543.684 -15543.684 329.48981 329.48981 68750.104 68750.104 -245.21685 -245.21685 9000 -15363.137 -15363.137 -15538.605 -15538.605 339.45442 339.45442 68777.809 68777.809 -217.73592 -217.73592 Loop time of 14.5507 on 1 procs for 1000 steps with 4000 atoms Performance: 5.938 ns/day, 4.042 hours/ns, 68.725 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.045 | 14.045 | 14.045 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10986 | 0.10986 | 0.10986 | 0.0 | 0.75 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30592 | 0.30592 | 0.30592 | 0.0 | 2.10 Other | | 0.08987 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384032 ave 384032 max 384032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384032 Ave neighs/atom = 96.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.138116489321, Press = 6.93016028704453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15363.137 -15363.137 -15538.605 -15538.605 339.45442 339.45442 68777.809 68777.809 -217.73592 -217.73592 10000 -15372.795 -15372.795 -15542.437 -15542.437 328.18256 328.18256 68742.743 68742.743 97.104376 97.104376 Loop time of 14.2555 on 1 procs for 1000 steps with 4000 atoms Performance: 6.061 ns/day, 3.960 hours/ns, 70.148 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.845 | 13.845 | 13.845 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089104 | 0.089104 | 0.089104 | 0.0 | 0.63 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.30122 | 0.30122 | 0.30122 | 0.0 | 2.11 Other | | 0.01978 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384616 ave 384616 max 384616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384616 Ave neighs/atom = 96.154 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.297861965754, Press = -0.882277778237988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15372.795 -15372.795 -15542.437 -15542.437 328.18256 328.18256 68742.743 68742.743 97.104376 97.104376 11000 -15364.458 -15364.458 -15538.114 -15538.114 335.94952 335.94952 68739.859 68739.859 665.89326 665.89326 Loop time of 13.1751 on 1 procs for 1000 steps with 4000 atoms Performance: 6.558 ns/day, 3.660 hours/ns, 75.901 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.914 | 12.914 | 12.914 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03904 | 0.03904 | 0.03904 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2023 | 0.2023 | 0.2023 | 0.0 | 1.54 Other | | 0.01955 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383668 ave 383668 max 383668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383668 Ave neighs/atom = 95.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.37202037717, Press = -4.97075440471808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15364.458 -15364.458 -15538.114 -15538.114 335.94952 335.94952 68739.859 68739.859 665.89326 665.89326 12000 -15361.407 -15361.407 -15539.265 -15539.265 344.07784 344.07784 68726.695 68726.695 930.72433 930.72433 Loop time of 13.7978 on 1 procs for 1000 steps with 4000 atoms Performance: 6.262 ns/day, 3.833 hours/ns, 72.475 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.376 | 13.376 | 13.376 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13961 | 0.13961 | 0.13961 | 0.0 | 1.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26212 | 0.26212 | 0.26212 | 0.0 | 1.90 Other | | 0.01988 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385094 ave 385094 max 385094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385094 Ave neighs/atom = 96.2735 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.609588753121, Press = -1.93571610587693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15361.407 -15361.407 -15539.265 -15539.265 344.07784 344.07784 68726.695 68726.695 930.72433 930.72433 13000 -15366.024 -15366.024 -15539.261 -15539.261 335.13895 335.13895 68769.887 68769.887 -121.15518 -121.15518 Loop time of 12.8133 on 1 procs for 1000 steps with 4000 atoms Performance: 6.743 ns/day, 3.559 hours/ns, 78.044 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.432 | 12.432 | 12.432 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059019 | 0.059019 | 0.059019 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28262 | 0.28262 | 0.28262 | 0.0 | 2.21 Other | | 0.03972 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385014 ave 385014 max 385014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385014 Ave neighs/atom = 96.2535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.584497401423, Press = -1.4705451377214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15366.024 -15366.024 -15539.261 -15539.261 335.13895 335.13895 68769.887 68769.887 -121.15518 -121.15518 14000 -15369.681 -15369.681 -15542.02 -15542.02 333.40215 333.40215 68742.546 68742.546 260.82404 260.82404 Loop time of 12.2668 on 1 procs for 1000 steps with 4000 atoms Performance: 7.043 ns/day, 3.407 hours/ns, 81.521 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.906 | 11.906 | 11.906 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059546 | 0.059546 | 0.059546 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28133 | 0.28133 | 0.28133 | 0.0 | 2.29 Other | | 0.01966 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383628 ave 383628 max 383628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383628 Ave neighs/atom = 95.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.550609628277, Press = -4.01723560700518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15369.681 -15369.681 -15542.02 -15542.02 333.40215 333.40215 68742.546 68742.546 260.82404 260.82404 15000 -15367.303 -15367.303 -15540.918 -15540.918 335.86918 335.86918 68799.033 68799.033 -1015.3969 -1015.3969 Loop time of 12.187 on 1 procs for 1000 steps with 4000 atoms Performance: 7.090 ns/day, 3.385 hours/ns, 82.055 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.866 | 11.866 | 11.866 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059375 | 0.059375 | 0.059375 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24201 | 0.24201 | 0.24201 | 0.0 | 1.99 Other | | 0.01975 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383950 ave 383950 max 383950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383950 Ave neighs/atom = 95.9875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.443451347283, Press = -4.98424411400169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15367.303 -15367.303 -15540.918 -15540.918 335.86918 335.86918 68799.033 68799.033 -1015.3969 -1015.3969 16000 -15363.949 -15363.949 -15542.057 -15542.057 344.56091 344.56091 68721.694 68721.694 643.35019 643.35019 Loop time of 12.3895 on 1 procs for 1000 steps with 4000 atoms Performance: 6.974 ns/day, 3.442 hours/ns, 80.714 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.007 | 12.007 | 12.007 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039448 | 0.039448 | 0.039448 | 0.0 | 0.32 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.30273 | 0.30273 | 0.30273 | 0.0 | 2.44 Other | | 0.03978 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383216 ave 383216 max 383216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383216 Ave neighs/atom = 95.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.446435569041, Press = -0.908075978949503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15363.949 -15363.949 -15542.057 -15542.057 344.56091 344.56091 68721.694 68721.694 643.35019 643.35019 17000 -15364.405 -15364.405 -15537.081 -15537.081 334.05331 334.05331 68730.093 68730.093 863.35696 863.35696 Loop time of 14.1143 on 1 procs for 1000 steps with 4000 atoms Performance: 6.121 ns/day, 3.921 hours/ns, 70.850 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.663 | 13.663 | 13.663 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059536 | 0.059536 | 0.059536 | 0.0 | 0.42 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.36191 | 0.36191 | 0.36191 | 0.0 | 2.56 Other | | 0.02972 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384490 ave 384490 max 384490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384490 Ave neighs/atom = 96.1225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.43824050791, Press = 1.04399017193201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15364.405 -15364.405 -15537.081 -15537.081 334.05331 334.05331 68730.093 68730.093 863.35696 863.35696 18000 -15371.573 -15371.573 -15543.18 -15543.18 331.98488 331.98488 68660.841 68660.841 1939.8034 1939.8034 Loop time of 13.1312 on 1 procs for 1000 steps with 4000 atoms Performance: 6.580 ns/day, 3.648 hours/ns, 76.154 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.831 | 12.831 | 12.831 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059288 | 0.059288 | 0.059288 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22124 | 0.22124 | 0.22124 | 0.0 | 1.68 Other | | 0.01982 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385152 ave 385152 max 385152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385152 Ave neighs/atom = 96.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.471814856696, Press = 0.678535844449443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15371.573 -15371.573 -15543.18 -15543.18 331.98488 331.98488 68660.841 68660.841 1939.8034 1939.8034 19000 -15367.661 -15367.661 -15538.992 -15538.992 331.45031 331.45031 68723.1 68723.1 791.25819 791.25819 Loop time of 12.8613 on 1 procs for 1000 steps with 4000 atoms Performance: 6.718 ns/day, 3.573 hours/ns, 77.753 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.51 | 12.51 | 12.51 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079474 | 0.079474 | 0.079474 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21221 | 0.21221 | 0.21221 | 0.0 | 1.65 Other | | 0.05948 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385862 ave 385862 max 385862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385862 Ave neighs/atom = 96.4655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.440254865694, Press = -2.41684744705249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15367.661 -15367.661 -15538.992 -15538.992 331.45031 331.45031 68723.1 68723.1 791.25819 791.25819 20000 -15366.682 -15366.682 -15542.82 -15542.82 340.75145 340.75145 68713.627 68713.627 792.11567 792.11567 Loop time of 12.5193 on 1 procs for 1000 steps with 4000 atoms Performance: 6.901 ns/day, 3.478 hours/ns, 79.876 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.17 | 12.17 | 12.17 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069474 | 0.069474 | 0.069474 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24052 | 0.24052 | 0.24052 | 0.0 | 1.92 Other | | 0.03952 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385558 ave 385558 max 385558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385558 Ave neighs/atom = 96.3895 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.571399415502, Press = -0.270754045873246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15366.682 -15366.682 -15542.82 -15542.82 340.75145 340.75145 68713.627 68713.627 792.11567 792.11567 21000 -15370.082 -15370.082 -15541.565 -15541.565 331.74505 331.74505 68748.789 68748.789 57.183509 57.183509 Loop time of 13.2612 on 1 procs for 1000 steps with 4000 atoms Performance: 6.515 ns/day, 3.684 hours/ns, 75.408 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.848 | 12.848 | 12.848 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059573 | 0.059573 | 0.059573 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33374 | 0.33374 | 0.33374 | 0.0 | 2.52 Other | | 0.01957 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384846 ave 384846 max 384846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384846 Ave neighs/atom = 96.2115 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.629534276257, Press = -0.821818193827589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15370.082 -15370.082 -15541.565 -15541.565 331.74505 331.74505 68748.789 68748.789 57.183509 57.183509 22000 -15369.64 -15369.64 -15541.822 -15541.822 333.09726 333.09726 68687.734 68687.734 1457.325 1457.325 Loop time of 13.2221 on 1 procs for 1000 steps with 4000 atoms Performance: 6.534 ns/day, 3.673 hours/ns, 75.631 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.94 | 12.94 | 12.94 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040068 | 0.040068 | 0.040068 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20194 | 0.20194 | 0.20194 | 0.0 | 1.53 Other | | 0.03986 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384604 ave 384604 max 384604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384604 Ave neighs/atom = 96.151 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.663297223167, Press = -1.64060672798682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15369.64 -15369.64 -15541.822 -15541.822 333.09726 333.09726 68687.734 68687.734 1457.325 1457.325 23000 -15377.097 -15377.097 -15544.335 -15544.335 323.53304 323.53304 68666.378 68666.378 1652.1579 1652.1579 Loop time of 13.4369 on 1 procs for 1000 steps with 4000 atoms Performance: 6.430 ns/day, 3.732 hours/ns, 74.422 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.178 | 13.178 | 13.178 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038852 | 0.038852 | 0.038852 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20042 | 0.20042 | 0.20042 | 0.0 | 1.49 Other | | 0.01952 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384698 ave 384698 max 384698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384698 Ave neighs/atom = 96.1745 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.596302043189, Press = -0.672923211069491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15377.097 -15377.097 -15544.335 -15544.335 323.53304 323.53304 68666.378 68666.378 1652.1579 1652.1579 24000 -15367.795 -15367.795 -15540.591 -15540.591 334.28539 334.28539 68703.355 68703.355 1248.9386 1248.9386 Loop time of 12.5189 on 1 procs for 1000 steps with 4000 atoms Performance: 6.902 ns/day, 3.477 hours/ns, 79.879 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.179 | 12.179 | 12.179 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099527 | 0.099527 | 0.099527 | 0.0 | 0.80 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22066 | 0.22066 | 0.22066 | 0.0 | 1.76 Other | | 0.01958 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385108 ave 385108 max 385108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385108 Ave neighs/atom = 96.277 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.506374672922, Press = -2.32448321228208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15367.795 -15367.795 -15540.591 -15540.591 334.28539 334.28539 68703.355 68703.355 1248.9386 1248.9386 25000 -15367.681 -15367.681 -15539.311 -15539.311 332.02849 332.02849 68757.81 68757.81 17.185344 17.185344 Loop time of 14.6956 on 1 procs for 1000 steps with 4000 atoms Performance: 5.879 ns/day, 4.082 hours/ns, 68.047 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.252 | 14.252 | 14.252 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10022 | 0.10022 | 0.10022 | 0.0 | 0.68 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28343 | 0.28343 | 0.28343 | 0.0 | 1.93 Other | | 0.05972 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385592 ave 385592 max 385592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385592 Ave neighs/atom = 96.398 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.523665840382, Press = -2.57840806200839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15367.681 -15367.681 -15539.311 -15539.311 332.02849 332.02849 68757.81 68757.81 17.185344 17.185344 26000 -15372.361 -15372.361 -15543.209 -15543.209 330.51609 330.51609 68787.267 68787.267 -1070.5652 -1070.5652 Loop time of 12.6816 on 1 procs for 1000 steps with 4000 atoms Performance: 6.813 ns/day, 3.523 hours/ns, 78.854 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.32 | 12.32 | 12.32 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081361 | 0.081361 | 0.081361 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24059 | 0.24059 | 0.24059 | 0.0 | 1.90 Other | | 0.0396 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385002 ave 385002 max 385002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385002 Ave neighs/atom = 96.2505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.56085461447, Press = -4.01463145708226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15372.361 -15372.361 -15543.209 -15543.209 330.51609 330.51609 68787.267 68787.267 -1070.5652 -1070.5652 27000 -15366.737 -15366.737 -15541.205 -15541.205 337.5193 337.5193 68736.317 68736.317 407.2992 407.2992 Loop time of 13.167 on 1 procs for 1000 steps with 4000 atoms Performance: 6.562 ns/day, 3.658 hours/ns, 75.947 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.889 | 12.889 | 12.889 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038867 | 0.038867 | 0.038867 | 0.0 | 0.30 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.20023 | 0.20023 | 0.20023 | 0.0 | 1.52 Other | | 0.03932 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383702 ave 383702 max 383702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383702 Ave neighs/atom = 95.9255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.593409039187, Press = -0.989544787207967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15366.737 -15366.737 -15541.205 -15541.205 337.5193 337.5193 68736.317 68736.317 407.2992 407.2992 28000 -15374.35 -15374.35 -15543.562 -15543.562 327.35266 327.35266 68763.972 68763.972 -578.19082 -578.19082 Loop time of 12.9563 on 1 procs for 1000 steps with 4000 atoms Performance: 6.669 ns/day, 3.599 hours/ns, 77.182 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.496 | 12.496 | 12.496 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058965 | 0.058965 | 0.058965 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34134 | 0.34134 | 0.34134 | 0.0 | 2.63 Other | | 0.05983 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384594 ave 384594 max 384594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384594 Ave neighs/atom = 96.1485 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.538547956754, Press = -0.674568731124677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15374.35 -15374.35 -15543.562 -15543.562 327.35266 327.35266 68763.972 68763.972 -578.19082 -578.19082 29000 -15373.515 -15373.515 -15545.279 -15545.279 332.28956 332.28956 68748.038 68748.038 -280.0086 -280.0086 Loop time of 12.1558 on 1 procs for 1000 steps with 4000 atoms Performance: 7.108 ns/day, 3.377 hours/ns, 82.265 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.814 | 11.814 | 11.814 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12 | 0.12 | 0.12 | 0.0 | 0.99 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20248 | 0.20248 | 0.20248 | 0.0 | 1.67 Other | | 0.0197 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383982 ave 383982 max 383982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383982 Ave neighs/atom = 95.9955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.434544390255, Press = -1.31697825284488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15373.515 -15373.515 -15545.279 -15545.279 332.28956 332.28956 68748.038 68748.038 -280.0086 -280.0086 30000 -15359.954 -15359.954 -15534.333 -15534.333 337.34855 337.34855 68787.768 68787.768 -176.32194 -176.32194 Loop time of 11.3324 on 1 procs for 1000 steps with 4000 atoms Performance: 7.624 ns/day, 3.148 hours/ns, 88.243 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.006 | 11.006 | 11.006 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064329 | 0.064329 | 0.064329 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22224 | 0.22224 | 0.22224 | 0.0 | 1.96 Other | | 0.03951 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383714 ave 383714 max 383714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383714 Ave neighs/atom = 95.9285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.442386685921, Press = -0.622409082240296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15359.954 -15359.954 -15534.333 -15534.333 337.34855 337.34855 68787.768 68787.768 -176.32194 -176.32194 31000 -15366.264 -15366.264 -15542.541 -15542.541 341.02017 341.02017 68717.86 68717.86 719.72079 719.72079 Loop time of 11.8647 on 1 procs for 1000 steps with 4000 atoms Performance: 7.282 ns/day, 3.296 hours/ns, 84.284 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.537 | 11.537 | 11.537 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089537 | 0.089537 | 0.089537 | 0.0 | 0.75 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21854 | 0.21854 | 0.21854 | 0.0 | 1.84 Other | | 0.01964 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384960 ave 384960 max 384960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384960 Ave neighs/atom = 96.24 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.445931027643, Press = -1.83072015307674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15366.264 -15366.264 -15542.541 -15542.541 341.02017 341.02017 68717.86 68717.86 719.72079 719.72079 32000 -15363.806 -15363.806 -15541.989 -15541.989 344.70636 344.70636 68797.171 68797.171 -1040.685 -1040.685 Loop time of 12.5039 on 1 procs for 1000 steps with 4000 atoms Performance: 6.910 ns/day, 3.473 hours/ns, 79.975 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.204 | 12.204 | 12.204 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079248 | 0.079248 | 0.079248 | 0.0 | 0.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2012 | 0.2012 | 0.2012 | 0.0 | 1.61 Other | | 0.01978 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384756 ave 384756 max 384756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384756 Ave neighs/atom = 96.189 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.514110958627, Press = -1.5051727739008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15363.806 -15363.806 -15541.989 -15541.989 344.70636 344.70636 68797.171 68797.171 -1040.685 -1040.685 33000 -15370.094 -15370.094 -15544.277 -15544.277 336.96869 336.96869 68757.21 68757.21 -434.09522 -434.09522 Loop time of 12.328 on 1 procs for 1000 steps with 4000 atoms Performance: 7.008 ns/day, 3.424 hours/ns, 81.116 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.007 | 12.007 | 12.007 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059583 | 0.059583 | 0.059583 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24131 | 0.24131 | 0.24131 | 0.0 | 1.96 Other | | 0.0198 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383824 ave 383824 max 383824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383824 Ave neighs/atom = 95.956 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.521563695555, Press = -2.00876291316108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15370.094 -15370.094 -15544.277 -15544.277 336.96869 336.96869 68757.21 68757.21 -434.09522 -434.09522 34000 -15367.745 -15367.745 -15540.514 -15540.514 334.23387 334.23387 68816.522 68816.522 -1446.2612 -1446.2612 Loop time of 11.8682 on 1 procs for 1000 steps with 4000 atoms Performance: 7.280 ns/day, 3.297 hours/ns, 84.259 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.545 | 11.545 | 11.545 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059756 | 0.059756 | 0.059756 | 0.0 | 0.50 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.244 | 0.244 | 0.244 | 0.0 | 2.06 Other | | 0.0199 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383888 ave 383888 max 383888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383888 Ave neighs/atom = 95.972 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.567136828748, Press = -1.26926198921513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15367.745 -15367.745 -15540.514 -15540.514 334.23387 334.23387 68816.522 68816.522 -1446.2612 -1446.2612 35000 -15368.707 -15368.707 -15539.036 -15539.036 329.51342 329.51342 68820.843 68820.843 -1437.8799 -1437.8799 Loop time of 10.2678 on 1 procs for 1000 steps with 4000 atoms Performance: 8.415 ns/day, 2.852 hours/ns, 97.392 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.005 | 10.005 | 10.005 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059699 | 0.059699 | 0.059699 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16318 | 0.16318 | 0.16318 | 0.0 | 1.59 Other | | 0.03979 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383904 ave 383904 max 383904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383904 Ave neighs/atom = 95.976 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.506496922158, Press = -0.57125686095481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15368.707 -15368.707 -15539.036 -15539.036 329.51342 329.51342 68820.843 68820.843 -1437.8799 -1437.8799 36000 -15369.784 -15369.784 -15543.51 -15543.51 336.08616 336.08616 68790.801 68790.801 -1112.8422 -1112.8422 Loop time of 10.2582 on 1 procs for 1000 steps with 4000 atoms Performance: 8.423 ns/day, 2.850 hours/ns, 97.483 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9278 | 9.9278 | 9.9278 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079443 | 0.079443 | 0.079443 | 0.0 | 0.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23089 | 0.23089 | 0.23089 | 0.0 | 2.25 Other | | 0.02006 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383866 ave 383866 max 383866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383866 Ave neighs/atom = 95.9665 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.521351539595, Press = -1.52715386132906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15369.784 -15369.784 -15543.51 -15543.51 336.08616 336.08616 68790.801 68790.801 -1112.8422 -1112.8422 37000 -15368.293 -15368.293 -15541.985 -15541.985 336.01778 336.01778 68714.89 68714.89 732.75023 732.75023 Loop time of 10.6007 on 1 procs for 1000 steps with 4000 atoms Performance: 8.150 ns/day, 2.945 hours/ns, 94.333 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.257 | 10.257 | 10.257 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079983 | 0.079983 | 0.079983 | 0.0 | 0.75 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22325 | 0.22325 | 0.22325 | 0.0 | 2.11 Other | | 0.04041 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383798 ave 383798 max 383798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383798 Ave neighs/atom = 95.9495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.478152546988, Press = -0.427988580784863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15368.293 -15368.293 -15541.985 -15541.985 336.01778 336.01778 68714.89 68714.89 732.75023 732.75023 38000 -15371.739 -15371.739 -15546.832 -15546.832 338.72976 338.72976 68724.28 68724.28 180.48538 180.48538 Loop time of 9.75735 on 1 procs for 1000 steps with 4000 atoms Performance: 8.855 ns/day, 2.710 hours/ns, 102.487 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5192 | 9.5192 | 9.5192 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038835 | 0.038835 | 0.038835 | 0.0 | 0.40 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.17984 | 0.17984 | 0.17984 | 0.0 | 1.84 Other | | 0.01945 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385322 ave 385322 max 385322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385322 Ave neighs/atom = 96.3305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.500338080841, Press = -0.0809555304201471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15371.739 -15371.739 -15546.832 -15546.832 338.72976 338.72976 68724.28 68724.28 180.48538 180.48538 39000 -15369.229 -15369.229 -15541.06 -15541.06 332.41876 332.41876 68786.221 68786.221 -792.65603 -792.65603 Loop time of 10.0917 on 1 procs for 1000 steps with 4000 atoms Performance: 8.561 ns/day, 2.803 hours/ns, 99.091 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7907 | 9.7907 | 9.7907 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059591 | 0.059591 | 0.059591 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22182 | 0.22182 | 0.22182 | 0.0 | 2.20 Other | | 0.0196 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383716 ave 383716 max 383716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383716 Ave neighs/atom = 95.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.428594334855, Press = -1.37149620734926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15369.229 -15369.229 -15541.06 -15541.06 332.41876 332.41876 68786.221 68786.221 -792.65603 -792.65603 40000 -15367.414 -15367.414 -15541.043 -15541.043 335.89672 335.89672 68733.65 68733.65 428.78409 428.78409 Loop time of 10.9128 on 1 procs for 1000 steps with 4000 atoms Performance: 7.917 ns/day, 3.031 hours/ns, 91.636 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.656 | 10.656 | 10.656 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038773 | 0.038773 | 0.038773 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19871 | 0.19871 | 0.19871 | 0.0 | 1.82 Other | | 0.01933 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384090 ave 384090 max 384090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384090 Ave neighs/atom = 96.0225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.4450721222, Press = -0.610797748893852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15367.414 -15367.414 -15541.043 -15541.043 335.89672 335.89672 68733.65 68733.65 428.78409 428.78409 41000 -15369.449 -15369.449 -15539.643 -15539.643 329.2521 329.2521 68761.239 68761.239 -49.002402 -49.002402 Loop time of 12.1165 on 1 procs for 1000 steps with 4000 atoms Performance: 7.131 ns/day, 3.366 hours/ns, 82.532 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.728 | 11.728 | 11.728 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059142 | 0.059142 | 0.059142 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2897 | 0.2897 | 0.2897 | 0.0 | 2.39 Other | | 0.03961 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384858 ave 384858 max 384858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384858 Ave neighs/atom = 96.2145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.450115237392, Press = 0.628419605862608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15369.449 -15369.449 -15539.643 -15539.643 329.2521 329.2521 68761.239 68761.239 -49.002402 -49.002402 42000 -15368.46 -15368.46 -15542.146 -15542.146 336.00778 336.00778 68752.617 68752.617 6.7407181 6.7407181 Loop time of 13.6618 on 1 procs for 1000 steps with 4000 atoms Performance: 6.324 ns/day, 3.795 hours/ns, 73.197 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.29 | 13.29 | 13.29 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059442 | 0.059442 | 0.059442 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2722 | 0.2722 | 0.2722 | 0.0 | 1.99 Other | | 0.04055 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384380 ave 384380 max 384380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384380 Ave neighs/atom = 96.095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.429143021762, Press = -0.720179602054114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15368.46 -15368.46 -15542.146 -15542.146 336.00778 336.00778 68752.617 68752.617 6.7407181 6.7407181 43000 -15368.306 -15368.306 -15539.523 -15539.523 331.22959 331.22959 68783.543 68783.543 -512.49328 -512.49328 Loop time of 13.4008 on 1 procs for 1000 steps with 4000 atoms Performance: 6.447 ns/day, 3.722 hours/ns, 74.622 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.062 | 13.062 | 13.062 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038796 | 0.038796 | 0.038796 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28097 | 0.28097 | 0.28097 | 0.0 | 2.10 Other | | 0.01949 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383844 ave 383844 max 383844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383844 Ave neighs/atom = 95.961 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.409113132539, Press = -0.361894792567299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15368.306 -15368.306 -15539.523 -15539.523 331.22959 331.22959 68783.543 68783.543 -512.49328 -512.49328 44000 -15374.826 -15374.826 -15542.722 -15542.722 324.80706 324.80706 68701.132 68701.132 959.97442 959.97442 Loop time of 12.9578 on 1 procs for 1000 steps with 4000 atoms Performance: 6.668 ns/day, 3.599 hours/ns, 77.174 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.506 | 12.506 | 12.506 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059472 | 0.059472 | 0.059472 | 0.0 | 0.46 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.35281 | 0.35281 | 0.35281 | 0.0 | 2.72 Other | | 0.03971 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384198 ave 384198 max 384198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384198 Ave neighs/atom = 96.0495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.384833237882, Press = 0.0772226012921075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15374.826 -15374.826 -15542.722 -15542.722 324.80706 324.80706 68701.132 68701.132 959.97442 959.97442 45000 -15365.897 -15365.897 -15540.13 -15540.13 337.06607 337.06607 68685.291 68685.291 1715.3598 1715.3598 Loop time of 14.5104 on 1 procs for 1000 steps with 4000 atoms Performance: 5.954 ns/day, 4.031 hours/ns, 68.916 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.159 | 14.159 | 14.159 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11929 | 0.11929 | 0.11929 | 0.0 | 0.82 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21269 | 0.21269 | 0.21269 | 0.0 | 1.47 Other | | 0.01951 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385036 ave 385036 max 385036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385036 Ave neighs/atom = 96.259 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.389909324976, Press = -0.402464123546087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15365.897 -15365.897 -15540.13 -15540.13 337.06607 337.06607 68685.291 68685.291 1715.3598 1715.3598 46000 -15370.601 -15370.601 -15541.311 -15541.311 330.2494 330.2494 68610.202 68610.202 3251.3861 3251.3861 Loop time of 13.5233 on 1 procs for 1000 steps with 4000 atoms Performance: 6.389 ns/day, 3.756 hours/ns, 73.946 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.181 | 13.181 | 13.181 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079533 | 0.079533 | 0.079533 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22317 | 0.22317 | 0.22317 | 0.0 | 1.65 Other | | 0.03979 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385492 ave 385492 max 385492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385492 Ave neighs/atom = 96.373 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.391099627872, Press = 0.0144346511998668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15370.601 -15370.601 -15541.311 -15541.311 330.2494 330.2494 68610.202 68610.202 3251.3861 3251.3861 47000 -15371.131 -15371.131 -15543.106 -15543.106 332.69724 332.69724 68685.933 68685.933 1386.0695 1386.0695 Loop time of 11.7241 on 1 procs for 1000 steps with 4000 atoms Performance: 7.369 ns/day, 3.257 hours/ns, 85.294 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.423 | 11.423 | 11.423 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060889 | 0.060889 | 0.060889 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2211 | 0.2211 | 0.2211 | 0.0 | 1.89 Other | | 0.01961 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386284 ave 386284 max 386284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386284 Ave neighs/atom = 96.571 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.39096306472, Press = -0.948394980027675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15371.131 -15371.131 -15543.106 -15543.106 332.69724 332.69724 68685.933 68685.933 1386.0695 1386.0695 48000 -15368.538 -15368.538 -15541.894 -15541.894 335.36918 335.36918 68771.26 68771.26 -406.03771 -406.03771 Loop time of 12.617 on 1 procs for 1000 steps with 4000 atoms Performance: 6.848 ns/day, 3.505 hours/ns, 79.258 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.3 | 12.3 | 12.3 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039047 | 0.039047 | 0.039047 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25856 | 0.25856 | 0.25856 | 0.0 | 2.05 Other | | 0.01944 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384786 ave 384786 max 384786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384786 Ave neighs/atom = 96.1965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.405266573783, Press = -0.139059819209685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15368.538 -15368.538 -15541.894 -15541.894 335.36918 335.36918 68771.26 68771.26 -406.03771 -406.03771 49000 -15365.88 -15365.88 -15540.02 -15540.02 336.88675 336.88675 68705.498 68705.498 1329.0444 1329.0444 Loop time of 13.136 on 1 procs for 1000 steps with 4000 atoms Performance: 6.577 ns/day, 3.649 hours/ns, 76.126 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.856 | 12.856 | 12.856 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038945 | 0.038945 | 0.038945 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22189 | 0.22189 | 0.22189 | 0.0 | 1.69 Other | | 0.0196 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383626 ave 383626 max 383626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383626 Ave neighs/atom = 95.9065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.401687259064, Press = -1.01012806408793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15365.88 -15365.88 -15540.02 -15540.02 336.88675 336.88675 68705.498 68705.498 1329.0444 1329.0444 50000 -15370.495 -15370.495 -15542.456 -15542.456 332.67139 332.67139 68702.082 68702.082 1109.051 1109.051 Loop time of 14.4876 on 1 procs for 1000 steps with 4000 atoms Performance: 5.964 ns/day, 4.024 hours/ns, 69.024 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.092 | 14.092 | 14.092 | 0.0 | 97.27 Neigh | 0.034055 | 0.034055 | 0.034055 | 0.0 | 0.24 Comm | 0.039749 | 0.039749 | 0.039749 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22176 | 0.22176 | 0.22176 | 0.0 | 1.53 Other | | 0.09978 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384104 ave 384104 max 384104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384104 Ave neighs/atom = 96.026 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.397202298877, Press = -0.826759571864929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15370.495 -15370.495 -15542.456 -15542.456 332.67139 332.67139 68702.082 68702.082 1109.051 1109.051 51000 -15365.377 -15365.377 -15540.835 -15540.835 339.43541 339.43541 68755.759 68755.759 -13.721287 -13.721287 Loop time of 13.6436 on 1 procs for 1000 steps with 4000 atoms Performance: 6.333 ns/day, 3.790 hours/ns, 73.294 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.323 | 13.323 | 13.323 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059486 | 0.059486 | 0.059486 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22256 | 0.22256 | 0.22256 | 0.0 | 1.63 Other | | 0.03809 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384968 ave 384968 max 384968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384968 Ave neighs/atom = 96.242 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.374167403618, Press = -0.999464852495083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15365.377 -15365.377 -15540.835 -15540.835 339.43541 339.43541 68755.759 68755.759 -13.721287 -13.721287 52000 -15369.132 -15369.132 -15544.727 -15544.727 339.70058 339.70058 68718.766 68718.766 496.77665 496.77665 Loop time of 13.107 on 1 procs for 1000 steps with 4000 atoms Performance: 6.592 ns/day, 3.641 hours/ns, 76.295 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.765 | 12.765 | 12.765 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059467 | 0.059467 | 0.059467 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24228 | 0.24228 | 0.24228 | 0.0 | 1.85 Other | | 0.03981 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384466 ave 384466 max 384466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384466 Ave neighs/atom = 96.1165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.362967040111, Press = -0.394670755430491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15369.132 -15369.132 -15544.727 -15544.727 339.70058 339.70058 68718.766 68718.766 496.77665 496.77665 53000 -15369.014 -15369.014 -15539.79 -15539.79 330.37777 330.37777 68801.937 68801.937 -967.33377 -967.33377 Loop time of 12.148 on 1 procs for 1000 steps with 4000 atoms Performance: 7.112 ns/day, 3.374 hours/ns, 82.318 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.718 | 11.718 | 11.718 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099522 | 0.099522 | 0.099522 | 0.0 | 0.82 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29132 | 0.29132 | 0.29132 | 0.0 | 2.40 Other | | 0.03956 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384422 ave 384422 max 384422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384422 Ave neighs/atom = 96.1055 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 68753.2497285123 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0