# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.430949747562409*${_u_distance} variable latticeconst_converted equal 5.430949747562409*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43094974756241 Lattice spacing in x,y,z = 5.43095 5.43095 5.43095 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000592947 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style kim SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_002 pair_coeff * * Si mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160187.031330478 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.031330478/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.031330478/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160187.031330478/(1*1*${_u_distance}) variable V0_metal equal 160187.031330478/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160187.031330478*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160187.031330478 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36778.253 -36778.253 -37039.998 -37039.998 253.15 253.15 160187.03 160187.03 1745.3181 1745.3181 1000 -36495.451 -36495.451 -36771.876 -36771.876 267.34794 267.34794 160776.84 160776.84 537.74066 537.74066 Loop time of 61.7452 on 1 procs for 1000 steps with 8000 atoms Performance: 1.399 ns/day, 17.151 hours/ns, 16.196 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.831 | 60.831 | 60.831 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18464 | 0.18464 | 0.18464 | 0.0 | 0.30 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.63257 | 0.63257 | 0.63257 | 0.0 | 1.02 Other | | 0.09726 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36495.451 -36495.451 -36771.876 -36771.876 267.34794 267.34794 160776.84 160776.84 537.74066 537.74066 2000 -36522.532 -36522.532 -36774.953 -36774.953 244.13177 244.13177 160839.55 160839.55 -93.012551 -93.012551 Loop time of 68.6305 on 1 procs for 1000 steps with 8000 atoms Performance: 1.259 ns/day, 19.064 hours/ns, 14.571 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.769 | 67.769 | 67.769 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11366 | 0.11366 | 0.11366 | 0.0 | 0.17 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.62061 | 0.62061 | 0.62061 | 0.0 | 0.90 Other | | 0.1274 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272322 ave 272322 max 272322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272322 Ave neighs/atom = 34.0403 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36522.532 -36522.532 -36774.953 -36774.953 244.13177 244.13177 160839.55 160839.55 -93.012551 -93.012551 3000 -36510.063 -36510.063 -36780.204 -36780.204 261.27054 261.27054 160902.28 160902.28 -438.55067 -438.55067 Loop time of 67.1192 on 1 procs for 1000 steps with 8000 atoms Performance: 1.287 ns/day, 18.644 hours/ns, 14.899 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.175 | 66.175 | 66.175 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14499 | 0.14499 | 0.14499 | 0.0 | 0.22 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.74194 | 0.74194 | 0.74194 | 0.0 | 1.11 Other | | 0.05726 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272370 ave 272370 max 272370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272370 Ave neighs/atom = 34.0463 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36510.063 -36510.063 -36780.204 -36780.204 261.27054 261.27054 160902.28 160902.28 -438.55067 -438.55067 4000 -36514.452 -36514.452 -36772.43 -36772.43 249.50621 249.50621 160902.8 160902.8 -477.03093 -477.03093 Loop time of 65.7404 on 1 procs for 1000 steps with 8000 atoms Performance: 1.314 ns/day, 18.261 hours/ns, 15.211 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.019 | 65.019 | 65.019 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11391 | 0.11391 | 0.11391 | 0.0 | 0.17 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.57006 | 0.57006 | 0.57006 | 0.0 | 0.87 Other | | 0.03754 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272278 ave 272278 max 272278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272278 Ave neighs/atom = 34.0348 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36514.452 -36514.452 -36772.43 -36772.43 249.50621 249.50621 160902.8 160902.8 -477.03093 -477.03093 5000 -36516.629 -36516.629 -36782.428 -36782.428 257.07093 257.07093 160874.34 160874.34 -309.28453 -309.28453 Loop time of 65.617 on 1 procs for 1000 steps with 8000 atoms Performance: 1.317 ns/day, 18.227 hours/ns, 15.240 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.659 | 64.659 | 64.659 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12468 | 0.12468 | 0.12468 | 0.0 | 0.19 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.7422 | 0.7422 | 0.7422 | 0.0 | 1.13 Other | | 0.09119 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272394 ave 272394 max 272394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272394 Ave neighs/atom = 34.0493 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.634127573324, Press = 261.921714465278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36516.629 -36516.629 -36782.428 -36782.428 257.07093 257.07093 160874.34 160874.34 -309.28453 -309.28453 6000 -36509.838 -36509.838 -36770.514 -36770.514 252.1168 252.1168 160763.58 160763.58 520.49594 520.49594 Loop time of 62.9789 on 1 procs for 1000 steps with 8000 atoms Performance: 1.372 ns/day, 17.494 hours/ns, 15.878 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.113 | 62.113 | 62.113 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085568 | 0.085568 | 0.085568 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.72229 | 0.72229 | 0.72229 | 0.0 | 1.15 Other | | 0.05797 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272294 ave 272294 max 272294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272294 Ave neighs/atom = 34.0367 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.90332893074, Press = 37.6764380853421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36509.838 -36509.838 -36770.514 -36770.514 252.1168 252.1168 160763.58 160763.58 520.49594 520.49594 7000 -36518.61 -36518.61 -36792.797 -36792.797 265.18364 265.18364 160710.05 160710.05 752.20693 752.20693 Loop time of 61.181 on 1 procs for 1000 steps with 8000 atoms Performance: 1.412 ns/day, 16.995 hours/ns, 16.345 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.359 | 60.359 | 60.359 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10462 | 0.10462 | 0.10462 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.65933 | 0.65933 | 0.65933 | 0.0 | 1.08 Other | | 0.05771 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272354 ave 272354 max 272354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272354 Ave neighs/atom = 34.0442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.060944469879, Press = 9.68511631039027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36518.61 -36518.61 -36792.797 -36792.797 265.18364 265.18364 160710.05 160710.05 752.20693 752.20693 8000 -36510.386 -36510.386 -36759.551 -36759.551 240.98323 240.98323 160788.47 160788.47 375.47566 375.47566 Loop time of 62.9682 on 1 procs for 1000 steps with 8000 atoms Performance: 1.372 ns/day, 17.491 hours/ns, 15.881 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.175 | 62.175 | 62.175 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094668 | 0.094668 | 0.094668 | 0.0 | 0.15 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.62049 | 0.62049 | 0.62049 | 0.0 | 0.99 Other | | 0.07788 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272246 ave 272246 max 272246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272246 Ave neighs/atom = 34.0307 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.097522561873, Press = 2.89877893166498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36510.386 -36510.386 -36759.551 -36759.551 240.98323 240.98323 160788.47 160788.47 375.47566 375.47566 9000 -36516.017 -36516.017 -36776.383 -36776.383 251.81649 251.81649 160824.86 160824.86 49.096124 49.096124 Loop time of 63.734 on 1 procs for 1000 steps with 8000 atoms Performance: 1.356 ns/day, 17.704 hours/ns, 15.690 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.821 | 62.821 | 62.821 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094264 | 0.094264 | 0.094264 | 0.0 | 0.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.78138 | 0.78138 | 0.78138 | 0.0 | 1.23 Other | | 0.03687 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272490 ave 272490 max 272490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272490 Ave neighs/atom = 34.0613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.073711375729, Press = 0.981010079870966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36516.017 -36516.017 -36776.383 -36776.383 251.81649 251.81649 160824.86 160824.86 49.096124 49.096124 10000 -36515.801 -36515.801 -36782.221 -36782.221 257.67162 257.67162 160889.91 160889.91 -427.76946 -427.76946 Loop time of 61.1103 on 1 procs for 1000 steps with 8000 atoms Performance: 1.414 ns/day, 16.975 hours/ns, 16.364 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.298 | 60.298 | 60.298 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096536 | 0.096536 | 0.096536 | 0.0 | 0.16 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.63838 | 0.63838 | 0.63838 | 0.0 | 1.04 Other | | 0.07713 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272366 ave 272366 max 272366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272366 Ave neighs/atom = 34.0457 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.152686718337, Press = 0.350516003716651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36515.801 -36515.801 -36782.221 -36782.221 257.67162 257.67162 160889.91 160889.91 -427.76946 -427.76946 11000 -36507.706 -36507.706 -36771.331 -36771.331 254.96786 254.96786 160985.12 160985.12 -967.23439 -967.23439 Loop time of 66.9161 on 1 procs for 1000 steps with 8000 atoms Performance: 1.291 ns/day, 18.588 hours/ns, 14.944 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.039 | 66.039 | 66.039 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15602 | 0.15602 | 0.15602 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.64048 | 0.64048 | 0.64048 | 0.0 | 0.96 Other | | 0.08077 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272344 ave 272344 max 272344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272344 Ave neighs/atom = 34.043 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.226849278996, Press = 1.75012650114255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36507.706 -36507.706 -36771.331 -36771.331 254.96786 254.96786 160985.12 160985.12 -967.23439 -967.23439 12000 -36514.39 -36514.39 -36775.144 -36775.144 252.19177 252.19177 160951.3 160951.3 -780.77676 -780.77676 Loop time of 62.2534 on 1 procs for 1000 steps with 8000 atoms Performance: 1.388 ns/day, 17.293 hours/ns, 16.063 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.414 | 61.414 | 61.414 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12266 | 0.12266 | 0.12266 | 0.0 | 0.20 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.63898 | 0.63898 | 0.63898 | 0.0 | 1.03 Other | | 0.07758 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272354 ave 272354 max 272354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272354 Ave neighs/atom = 34.0442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.319656759518, Press = 4.58131836834158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36514.39 -36514.39 -36775.144 -36775.144 252.19177 252.19177 160951.3 160951.3 -780.77676 -780.77676 13000 -36516.348 -36516.348 -36778.928 -36778.928 253.95778 253.95778 160817.25 160817.25 104.68067 104.68067 Loop time of 59.1449 on 1 procs for 1000 steps with 8000 atoms Performance: 1.461 ns/day, 16.429 hours/ns, 16.908 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.288 | 58.288 | 58.288 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13575 | 0.13575 | 0.13575 | 0.0 | 0.23 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.62239 | 0.62239 | 0.62239 | 0.0 | 1.05 Other | | 0.09825 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272270 ave 272270 max 272270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272270 Ave neighs/atom = 34.0337 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.4031114055, Press = 2.90235653913968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36516.348 -36516.348 -36778.928 -36778.928 253.95778 253.95778 160817.25 160817.25 104.68067 104.68067 14000 -36508.761 -36508.761 -36781.593 -36781.593 263.87282 263.87282 160806.72 160806.72 214.16334 214.16334 Loop time of 60.8303 on 1 procs for 1000 steps with 8000 atoms Performance: 1.420 ns/day, 16.897 hours/ns, 16.439 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.921 | 59.921 | 59.921 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1164 | 0.1164 | 0.1164 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.65298 | 0.65298 | 0.65298 | 0.0 | 1.07 Other | | 0.1394 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272342 ave 272342 max 272342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272342 Ave neighs/atom = 34.0427 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.389021713031, Press = 1.89484489482544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36508.761 -36508.761 -36781.593 -36781.593 263.87282 263.87282 160806.72 160806.72 214.16334 214.16334 15000 -36513.948 -36513.948 -36777.672 -36777.672 255.0644 255.0644 160795.96 160795.96 253.07677 253.07677 Loop time of 70.1536 on 1 procs for 1000 steps with 8000 atoms Performance: 1.232 ns/day, 19.487 hours/ns, 14.254 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.094 | 69.094 | 69.094 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094042 | 0.094042 | 0.094042 | 0.0 | 0.13 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.84741 | 0.84741 | 0.84741 | 0.0 | 1.21 Other | | 0.118 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272294 ave 272294 max 272294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272294 Ave neighs/atom = 34.0367 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.393802738075, Press = 1.21442121428991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36513.948 -36513.948 -36777.672 -36777.672 255.0644 255.0644 160795.96 160795.96 253.07677 253.07677 16000 -36509.903 -36509.903 -36772.026 -36772.026 253.51524 253.51524 160802.59 160802.59 221.8584 221.8584 Loop time of 70.2639 on 1 procs for 1000 steps with 8000 atoms Performance: 1.230 ns/day, 19.518 hours/ns, 14.232 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.318 | 69.318 | 69.318 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13337 | 0.13337 | 0.13337 | 0.0 | 0.19 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.75614 | 0.75614 | 0.75614 | 0.0 | 1.08 Other | | 0.05663 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272346 ave 272346 max 272346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272346 Ave neighs/atom = 34.0433 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.394682189841, Press = 0.269219046126386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36509.903 -36509.903 -36772.026 -36772.026 253.51524 253.51524 160802.59 160802.59 221.8584 221.8584 17000 -36513.115 -36513.115 -36776.011 -36776.011 254.26363 254.26363 160883.51 160883.51 -317.59468 -317.59468 Loop time of 72.4351 on 1 procs for 1000 steps with 8000 atoms Performance: 1.193 ns/day, 20.121 hours/ns, 13.805 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.581 | 71.581 | 71.581 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11317 | 0.11317 | 0.11317 | 0.0 | 0.16 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.64672 | 0.64672 | 0.64672 | 0.0 | 0.89 Other | | 0.09419 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272352 ave 272352 max 272352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272352 Ave neighs/atom = 34.044 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.414052693379, Press = -0.638474123467923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36513.115 -36513.115 -36776.011 -36776.011 254.26363 254.26363 160883.51 160883.51 -317.59468 -317.59468 18000 -36516.194 -36516.194 -36777.392 -36777.392 252.62139 252.62139 160952.14 160952.14 -809.58496 -809.58496 Loop time of 69.2984 on 1 procs for 1000 steps with 8000 atoms Performance: 1.247 ns/day, 19.250 hours/ns, 14.430 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.286 | 68.286 | 68.286 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073144 | 0.073144 | 0.073144 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.84154 | 0.84154 | 0.84154 | 0.0 | 1.21 Other | | 0.09727 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272312 ave 272312 max 272312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272312 Ave neighs/atom = 34.039 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.48621142025, Press = 0.319454551121011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36516.194 -36516.194 -36777.392 -36777.392 252.62139 252.62139 160952.14 160952.14 -809.58496 -809.58496 19000 -36510.756 -36510.756 -36772.334 -36772.334 252.98766 252.98766 160920.76 160920.76 -550.08732 -550.08732 Loop time of 68.6552 on 1 procs for 1000 steps with 8000 atoms Performance: 1.258 ns/day, 19.071 hours/ns, 14.566 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.82 | 67.82 | 67.82 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17328 | 0.17328 | 0.17328 | 0.0 | 0.25 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.60503 | 0.60503 | 0.60503 | 0.0 | 0.88 Other | | 0.05662 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272268 ave 272268 max 272268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272268 Ave neighs/atom = 34.0335 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.488003072129, Press = 1.32585488964147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36510.756 -36510.756 -36772.334 -36772.334 252.98766 252.98766 160920.76 160920.76 -550.08732 -550.08732 20000 -36516.557 -36516.557 -36775.594 -36775.594 250.53051 250.53051 160844.38 160844.38 -70.582473 -70.582473 Loop time of 69.0637 on 1 procs for 1000 steps with 8000 atoms Performance: 1.251 ns/day, 19.184 hours/ns, 14.479 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.923 | 67.923 | 67.923 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20292 | 0.20292 | 0.20292 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.79072 | 0.79072 | 0.79072 | 0.0 | 1.14 Other | | 0.1473 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272374 ave 272374 max 272374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272374 Ave neighs/atom = 34.0468 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.465606566893, Press = 1.50514525478857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36516.557 -36516.557 -36775.594 -36775.594 250.53051 250.53051 160844.38 160844.38 -70.582473 -70.582473 21000 -36518.861 -36518.861 -36779.919 -36779.919 252.48574 252.48574 160816.57 160816.57 77.454367 77.454367 Loop time of 69.4757 on 1 procs for 1000 steps with 8000 atoms Performance: 1.244 ns/day, 19.299 hours/ns, 14.394 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.652 | 68.652 | 68.652 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10298 | 0.10298 | 0.10298 | 0.0 | 0.15 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.66414 | 0.66414 | 0.66414 | 0.0 | 0.96 Other | | 0.0564 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272316 ave 272316 max 272316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272316 Ave neighs/atom = 34.0395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.436650881079, Press = 0.99870801895035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36518.861 -36518.861 -36779.919 -36779.919 252.48574 252.48574 160816.57 160816.57 77.454367 77.454367 22000 -36513.097 -36513.097 -36766.598 -36766.598 245.17666 245.17666 160821.95 160821.95 110.58372 110.58372 Loop time of 70.617 on 1 procs for 1000 steps with 8000 atoms Performance: 1.224 ns/day, 19.616 hours/ns, 14.161 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.705 | 69.705 | 69.705 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11371 | 0.11371 | 0.11371 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.70136 | 0.70136 | 0.70136 | 0.0 | 0.99 Other | | 0.09686 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272324 ave 272324 max 272324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272324 Ave neighs/atom = 34.0405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.427898297085, Press = 0.780969991118914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36513.097 -36513.097 -36766.598 -36766.598 245.17666 245.17666 160821.95 160821.95 110.58372 110.58372 23000 -36510.155 -36510.155 -36778.978 -36778.978 259.99612 259.99612 160829.79 160829.79 57.515431 57.515431 Loop time of 70.5345 on 1 procs for 1000 steps with 8000 atoms Performance: 1.225 ns/day, 19.593 hours/ns, 14.177 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.553 | 69.553 | 69.553 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17394 | 0.17394 | 0.17394 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.71133 | 0.71133 | 0.71133 | 0.0 | 1.01 Other | | 0.09664 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272392 ave 272392 max 272392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272392 Ave neighs/atom = 34.049 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.41881599549, Press = 0.625933005061022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36510.155 -36510.155 -36778.978 -36778.978 259.99612 259.99612 160829.79 160829.79 57.515431 57.515431 24000 -36515.583 -36515.583 -36777.484 -36777.484 253.3007 253.3007 160836.07 160836.07 -8.7780984 -8.7780984 Loop time of 71.6516 on 1 procs for 1000 steps with 8000 atoms Performance: 1.206 ns/day, 19.903 hours/ns, 13.956 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.755 | 70.755 | 70.755 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17379 | 0.17379 | 0.17379 | 0.0 | 0.24 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.64611 | 0.64611 | 0.64611 | 0.0 | 0.90 Other | | 0.07677 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272332 ave 272332 max 272332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272332 Ave neighs/atom = 34.0415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.432693593241, Press = 0.414886193036565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36515.583 -36515.583 -36777.484 -36777.484 253.3007 253.3007 160836.07 160836.07 -8.7780984 -8.7780984 25000 -36509.629 -36509.629 -36767.736 -36767.736 249.63108 249.63108 160879.26 160879.26 -248.09853 -248.09853 Loop time of 71.9118 on 1 procs for 1000 steps with 8000 atoms Performance: 1.201 ns/day, 19.976 hours/ns, 13.906 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.004 | 71.004 | 71.004 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093357 | 0.093357 | 0.093357 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.71606 | 0.71606 | 0.71606 | 0.0 | 1.00 Other | | 0.09877 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272276 ave 272276 max 272276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272276 Ave neighs/atom = 34.0345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.457253919107, Press = 0.404020121833432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36509.629 -36509.629 -36767.736 -36767.736 249.63108 249.63108 160879.26 160879.26 -248.09853 -248.09853 26000 -36513.253 -36513.253 -36772.808 -36772.808 251.03202 251.03202 160899.36 160899.36 -411.3711 -411.3711 Loop time of 69.3919 on 1 procs for 1000 steps with 8000 atoms Performance: 1.245 ns/day, 19.276 hours/ns, 14.411 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.403 | 68.403 | 68.403 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093723 | 0.093723 | 0.093723 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.838 | 0.838 | 0.838 | 0.0 | 1.21 Other | | 0.05719 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272420 ave 272420 max 272420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272420 Ave neighs/atom = 34.0525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.447334711, Press = 0.683092252352455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36513.253 -36513.253 -36772.808 -36772.808 251.03202 251.03202 160899.36 160899.36 -411.3711 -411.3711 27000 -36512.574 -36512.574 -36774.161 -36774.161 252.99717 252.99717 160883.76 160883.76 -304.728 -304.728 Loop time of 69.5311 on 1 procs for 1000 steps with 8000 atoms Performance: 1.243 ns/day, 19.314 hours/ns, 14.382 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.539 | 68.539 | 68.539 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094212 | 0.094212 | 0.094212 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.84105 | 0.84105 | 0.84105 | 0.0 | 1.21 Other | | 0.05719 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272330 ave 272330 max 272330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272330 Ave neighs/atom = 34.0412 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.438300567985, Press = 1.23335724285447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36512.574 -36512.574 -36774.161 -36774.161 252.99717 252.99717 160883.76 160883.76 -304.728 -304.728 28000 -36517.825 -36517.825 -36777.851 -36777.851 251.48743 251.48743 160767.56 160767.56 429.50999 429.50999 Loop time of 66.2817 on 1 procs for 1000 steps with 8000 atoms Performance: 1.304 ns/day, 18.412 hours/ns, 15.087 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.367 | 65.367 | 65.367 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1131 | 0.1131 | 0.1131 | 0.0 | 0.17 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.66441 | 0.66441 | 0.66441 | 0.0 | 1.00 Other | | 0.1367 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272308 ave 272308 max 272308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272308 Ave neighs/atom = 34.0385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.46773232309, Press = 1.47475684313176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36517.825 -36517.825 -36777.851 -36777.851 251.48743 251.48743 160767.56 160767.56 429.50999 429.50999 29000 -36511.677 -36511.677 -36769.737 -36769.737 249.58674 249.58674 160735.07 160735.07 693.58757 693.58757 Loop time of 64.638 on 1 procs for 1000 steps with 8000 atoms Performance: 1.337 ns/day, 17.955 hours/ns, 15.471 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.649 | 63.649 | 63.649 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093858 | 0.093858 | 0.093858 | 0.0 | 0.15 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.78773 | 0.78773 | 0.78773 | 0.0 | 1.22 Other | | 0.1072 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272348 ave 272348 max 272348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272348 Ave neighs/atom = 34.0435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.478002703017, Press = 0.75593735896744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36511.677 -36511.677 -36769.737 -36769.737 249.58674 249.58674 160735.07 160735.07 693.58757 693.58757 30000 -36511.462 -36511.462 -36776.843 -36776.843 256.66598 256.66598 160809.17 160809.17 199.49579 199.49579 Loop time of 62.1234 on 1 procs for 1000 steps with 8000 atoms Performance: 1.391 ns/day, 17.257 hours/ns, 16.097 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.245 | 61.245 | 61.245 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11424 | 0.11424 | 0.11424 | 0.0 | 0.18 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.64698 | 0.64698 | 0.64698 | 0.0 | 1.04 Other | | 0.1171 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272424 ave 272424 max 272424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272424 Ave neighs/atom = 34.053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.487283215931, Press = 0.399734435579405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36511.462 -36511.462 -36776.843 -36776.843 256.66598 256.66598 160809.17 160809.17 199.49579 199.49579 31000 -36517.315 -36517.315 -36776.576 -36776.576 250.74742 250.74742 160824.1 160824.1 47.451844 47.451844 Loop time of 61.654 on 1 procs for 1000 steps with 8000 atoms Performance: 1.401 ns/day, 17.126 hours/ns, 16.220 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.721 | 60.721 | 60.721 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095216 | 0.095216 | 0.095216 | 0.0 | 0.15 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.73996 | 0.73996 | 0.73996 | 0.0 | 1.20 Other | | 0.09765 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272296 ave 272296 max 272296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272296 Ave neighs/atom = 34.037 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.50916427456, Press = 0.252266881368237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36517.315 -36517.315 -36776.576 -36776.576 250.74742 250.74742 160824.1 160824.1 47.451844 47.451844 32000 -36511.516 -36511.516 -36775.597 -36775.597 255.40983 255.40983 160875.83 160875.83 -268.89001 -268.89001 Loop time of 61.0831 on 1 procs for 1000 steps with 8000 atoms Performance: 1.414 ns/day, 16.968 hours/ns, 16.371 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.071 | 60.071 | 60.071 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13439 | 0.13439 | 0.13439 | 0.0 | 0.22 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.78002 | 0.78002 | 0.78002 | 0.0 | 1.28 Other | | 0.09766 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272344 ave 272344 max 272344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272344 Ave neighs/atom = 34.043 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.50907145013, Press = 0.18880209227678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36511.516 -36511.516 -36775.597 -36775.597 255.40983 255.40983 160875.83 160875.83 -268.89001 -268.89001 33000 -36515.987 -36515.987 -36775.588 -36775.588 251.07633 251.07633 160930.39 160930.39 -659.30812 -659.30812 Loop time of 64.602 on 1 procs for 1000 steps with 8000 atoms Performance: 1.337 ns/day, 17.945 hours/ns, 15.479 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.75 | 63.75 | 63.75 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13363 | 0.13363 | 0.13363 | 0.0 | 0.21 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.64153 | 0.64153 | 0.64153 | 0.0 | 0.99 Other | | 0.07693 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272336 ave 272336 max 272336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272336 Ave neighs/atom = 34.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.524419121183, Press = 0.391005795078653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36515.987 -36515.987 -36775.588 -36775.588 251.07633 251.07633 160930.39 160930.39 -659.30812 -659.30812 34000 -36510.364 -36510.364 -36771.911 -36771.911 252.95853 252.95853 160916.45 160916.45 -513.58711 -513.58711 Loop time of 72.2719 on 1 procs for 1000 steps with 8000 atoms Performance: 1.195 ns/day, 20.076 hours/ns, 13.837 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.425 | 71.425 | 71.425 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13372 | 0.13372 | 0.13372 | 0.0 | 0.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.65721 | 0.65721 | 0.65721 | 0.0 | 0.91 Other | | 0.0563 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272322 ave 272322 max 272322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272322 Ave neighs/atom = 34.0403 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.533295876538, Press = 0.902750140458252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36510.364 -36510.364 -36771.911 -36771.911 252.95853 252.95853 160916.45 160916.45 -513.58711 -513.58711 35000 -36512.046 -36512.046 -36772.157 -36772.157 251.56948 251.56948 160809.39 160809.39 195.45531 195.45531 Loop time of 70.354 on 1 procs for 1000 steps with 8000 atoms Performance: 1.228 ns/day, 19.543 hours/ns, 14.214 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.466 | 69.466 | 69.466 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053972 | 0.053972 | 0.053972 | 0.0 | 0.08 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.75677 | 0.75677 | 0.75677 | 0.0 | 1.08 Other | | 0.077 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272292 ave 272292 max 272292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272292 Ave neighs/atom = 34.0365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.500195035362, Press = 0.993711976624436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36512.046 -36512.046 -36772.157 -36772.157 251.56948 251.56948 160809.39 160809.39 195.45531 195.45531 36000 -36521.78 -36521.78 -36777.662 -36777.662 247.47996 247.47996 160745.01 160745.01 547.15415 547.15415 Loop time of 68.0023 on 1 procs for 1000 steps with 8000 atoms Performance: 1.271 ns/day, 18.890 hours/ns, 14.705 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.062 | 67.062 | 67.062 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11363 | 0.11363 | 0.11363 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.76943 | 0.76943 | 0.76943 | 0.0 | 1.13 Other | | 0.05674 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272382 ave 272382 max 272382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272382 Ave neighs/atom = 34.0478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.465523339865, Press = 0.643926096965366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36521.78 -36521.78 -36777.662 -36777.662 247.47996 247.47996 160745.01 160745.01 547.15415 547.15415 37000 -36512.538 -36512.538 -36776.933 -36776.933 255.7127 255.7127 160789.68 160789.68 324.91605 324.91605 Loop time of 67.4585 on 1 procs for 1000 steps with 8000 atoms Performance: 1.281 ns/day, 18.738 hours/ns, 14.824 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.612 | 66.612 | 66.612 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091123 | 0.091123 | 0.091123 | 0.0 | 0.14 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.71833 | 0.71833 | 0.71833 | 0.0 | 1.06 Other | | 0.03744 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272330 ave 272330 max 272330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272330 Ave neighs/atom = 34.0412 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.439481306811, Press = 0.293236253921725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36512.538 -36512.538 -36776.933 -36776.933 255.7127 255.7127 160789.68 160789.68 324.91605 324.91605 38000 -36515.283 -36515.283 -36774.62 -36774.62 250.82103 250.82103 160828.74 160828.74 34.625234 34.625234 Loop time of 65.5622 on 1 procs for 1000 steps with 8000 atoms Performance: 1.318 ns/day, 18.212 hours/ns, 15.253 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.849 | 64.849 | 64.849 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11447 | 0.11447 | 0.11447 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56204 | 0.56204 | 0.56204 | 0.0 | 0.86 Other | | 0.0369 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272340 ave 272340 max 272340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272340 Ave neighs/atom = 34.0425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.410975627385, Press = 0.281002856621496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36515.283 -36515.283 -36774.62 -36774.62 250.82103 250.82103 160828.74 160828.74 34.625234 34.625234 39000 -36512.784 -36512.784 -36773.595 -36773.595 252.24695 252.24695 160842.88 160842.88 -35.35624 -35.35624 Loop time of 61.7032 on 1 procs for 1000 steps with 8000 atoms Performance: 1.400 ns/day, 17.140 hours/ns, 16.207 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.885 | 60.885 | 60.885 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096675 | 0.096675 | 0.096675 | 0.0 | 0.16 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.64344 | 0.64344 | 0.64344 | 0.0 | 1.04 Other | | 0.0778 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272342 ave 272342 max 272342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272342 Ave neighs/atom = 34.0427 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.38638176418, Press = 0.269709505825511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36512.784 -36512.784 -36773.595 -36773.595 252.24695 252.24695 160842.88 160842.88 -35.35624 -35.35624 40000 -36506.889 -36506.889 -36769.087 -36769.087 253.58829 253.58829 160863.61 160863.61 -118.32552 -118.32552 Loop time of 62.0621 on 1 procs for 1000 steps with 8000 atoms Performance: 1.392 ns/day, 17.239 hours/ns, 16.113 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.269 | 61.269 | 61.269 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13481 | 0.13481 | 0.13481 | 0.0 | 0.22 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.6009 | 0.6009 | 0.6009 | 0.0 | 0.97 Other | | 0.05777 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272422 ave 272422 max 272422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272422 Ave neighs/atom = 34.0528 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.385590789047, Press = 0.264090520003347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36506.889 -36506.889 -36769.087 -36769.087 253.58829 253.58829 160863.61 160863.61 -118.32552 -118.32552 41000 -36515.225 -36515.225 -36774.244 -36774.244 250.51374 250.51374 160881.6 160881.6 -319.75181 -319.75181 Loop time of 61.5957 on 1 procs for 1000 steps with 8000 atoms Performance: 1.403 ns/day, 17.110 hours/ns, 16.235 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.665 | 60.665 | 60.665 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11437 | 0.11437 | 0.11437 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.75915 | 0.75915 | 0.75915 | 0.0 | 1.23 Other | | 0.05751 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272386 ave 272386 max 272386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272386 Ave neighs/atom = 34.0483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.400806871542, Press = 0.369826048033825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36515.225 -36515.225 -36774.244 -36774.244 250.51374 250.51374 160881.6 160881.6 -319.75181 -319.75181 42000 -36509.463 -36509.463 -36771.76 -36771.76 253.68449 253.68449 160866.76 160866.76 -173.25716 -173.25716 Loop time of 61.7525 on 1 procs for 1000 steps with 8000 atoms Performance: 1.399 ns/day, 17.153 hours/ns, 16.194 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.96 | 60.96 | 60.96 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075041 | 0.075041 | 0.075041 | 0.0 | 0.12 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.59991 | 0.59991 | 0.59991 | 0.0 | 0.97 Other | | 0.1178 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272394 ave 272394 max 272394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272394 Ave neighs/atom = 34.0493 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.423507234909, Press = 0.53815328068272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36509.463 -36509.463 -36771.76 -36771.76 253.68449 253.68449 160866.76 160866.76 -173.25716 -173.25716 43000 -36512.862 -36512.862 -36776.491 -36776.491 254.97157 254.97157 160790.05 160790.05 304.18586 304.18586 Loop time of 70.9808 on 1 procs for 1000 steps with 8000 atoms Performance: 1.217 ns/day, 19.717 hours/ns, 14.088 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.101 | 70.101 | 70.101 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093683 | 0.093683 | 0.093683 | 0.0 | 0.13 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.64884 | 0.64884 | 0.64884 | 0.0 | 0.91 Other | | 0.1369 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272362 ave 272362 max 272362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272362 Ave neighs/atom = 34.0453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.413833010003, Press = 0.705095898059064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36512.862 -36512.862 -36776.491 -36776.491 254.97157 254.97157 160790.05 160790.05 304.18586 304.18586 44000 -36514.815 -36514.815 -36777.117 -36777.117 253.68919 253.68919 160690.82 160690.82 960.97626 960.97626 Loop time of 72.1369 on 1 procs for 1000 steps with 8000 atoms Performance: 1.198 ns/day, 20.038 hours/ns, 13.863 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.155 | 71.155 | 71.155 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13696 | 0.13696 | 0.13696 | 0.0 | 0.19 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.70751 | 0.70751 | 0.70751 | 0.0 | 0.98 Other | | 0.1373 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272314 ave 272314 max 272314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272314 Ave neighs/atom = 34.0393 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.393495660653, Press = 0.513866402254986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36514.815 -36514.815 -36777.117 -36777.117 253.68919 253.68919 160690.82 160690.82 960.97626 960.97626 45000 -36510.11 -36510.11 -36773.438 -36773.438 254.68167 254.68167 160724.49 160724.49 775.75654 775.75654 Loop time of 68.8762 on 1 procs for 1000 steps with 8000 atoms Performance: 1.254 ns/day, 19.132 hours/ns, 14.519 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.896 | 67.896 | 67.896 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15381 | 0.15381 | 0.15381 | 0.0 | 0.22 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.7086 | 0.7086 | 0.7086 | 0.0 | 1.03 Other | | 0.1176 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272344 ave 272344 max 272344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272344 Ave neighs/atom = 34.043 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.377105016407, Press = 0.0672392804102077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36510.11 -36510.11 -36773.438 -36773.438 254.68167 254.68167 160724.49 160724.49 775.75654 775.75654 46000 -36515.551 -36515.551 -36776.451 -36776.451 252.33298 252.33298 160822.41 160822.41 64.912397 64.912397 Loop time of 67.17 on 1 procs for 1000 steps with 8000 atoms Performance: 1.286 ns/day, 18.658 hours/ns, 14.888 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.179 | 66.179 | 66.179 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13383 | 0.13383 | 0.13383 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.79959 | 0.79959 | 0.79959 | 0.0 | 1.19 Other | | 0.05725 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272382 ave 272382 max 272382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272382 Ave neighs/atom = 34.0478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.379317022953, Press = 0.0792597529473377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36515.551 -36515.551 -36776.451 -36776.451 252.33298 252.33298 160822.41 160822.41 64.912397 64.912397 47000 -36513.912 -36513.912 -36774.398 -36774.398 251.93202 251.93202 160858.51 160858.51 -145.44248 -145.44248 Loop time of 68.0015 on 1 procs for 1000 steps with 8000 atoms Performance: 1.271 ns/day, 18.889 hours/ns, 14.706 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.167 | 67.167 | 67.167 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1433 | 0.1433 | 0.1433 | 0.0 | 0.21 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.61538 | 0.61538 | 0.61538 | 0.0 | 0.90 Other | | 0.07598 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272350 ave 272350 max 272350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272350 Ave neighs/atom = 34.0438 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.371993425904, Press = 0.138318453193808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36513.912 -36513.912 -36774.398 -36774.398 251.93202 251.93202 160858.51 160858.51 -145.44248 -145.44248 48000 -36514.65 -36514.65 -36773.081 -36773.081 249.94498 249.94498 160875.66 160875.66 -265.55299 -265.55299 Loop time of 67.2718 on 1 procs for 1000 steps with 8000 atoms Performance: 1.284 ns/day, 18.687 hours/ns, 14.865 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.365 | 66.365 | 66.365 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11303 | 0.11303 | 0.11303 | 0.0 | 0.17 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.71736 | 0.71736 | 0.71736 | 0.0 | 1.07 Other | | 0.07681 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272366 ave 272366 max 272366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272366 Ave neighs/atom = 34.0457 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.364691612336, Press = 0.221291208077562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36514.65 -36514.65 -36773.081 -36773.081 249.94498 249.94498 160875.66 160875.66 -265.55299 -265.55299 49000 -36510.112 -36510.112 -36775.342 -36775.342 256.52025 256.52025 160908.58 160908.58 -459.31683 -459.31683 Loop time of 65.3831 on 1 procs for 1000 steps with 8000 atoms Performance: 1.321 ns/day, 18.162 hours/ns, 15.294 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.496 | 64.496 | 64.496 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074517 | 0.074517 | 0.074517 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.75524 | 0.75524 | 0.75524 | 0.0 | 1.16 Other | | 0.05682 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272316 ave 272316 max 272316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272316 Ave neighs/atom = 34.0395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.386499623097, Press = 0.403949264244302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36510.112 -36510.112 -36775.342 -36775.342 256.52025 256.52025 160908.58 160908.58 -459.31683 -459.31683 50000 -36510.85 -36510.85 -36774.435 -36774.435 254.92952 254.92952 160837.59 160837.59 0.94827751 0.94827751 Loop time of 63.8488 on 1 procs for 1000 steps with 8000 atoms Performance: 1.353 ns/day, 17.736 hours/ns, 15.662 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.769 | 62.769 | 62.769 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16605 | 0.16605 | 0.16605 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.7761 | 0.7761 | 0.7761 | 0.0 | 1.22 Other | | 0.1372 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272336 ave 272336 max 272336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272336 Ave neighs/atom = 34.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.381716039929, Press = 0.72371233115484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36510.85 -36510.85 -36774.435 -36774.435 254.92952 254.92952 160837.59 160837.59 0.94827751 0.94827751 51000 -36516.604 -36516.604 -36781.606 -36781.606 256.30014 256.30014 160740.12 160740.12 599.58344 599.58344 Loop time of 67.6091 on 1 procs for 1000 steps with 8000 atoms Performance: 1.278 ns/day, 18.780 hours/ns, 14.791 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.638 | 66.638 | 66.638 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11384 | 0.11384 | 0.11384 | 0.0 | 0.17 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.80046 | 0.80046 | 0.80046 | 0.0 | 1.18 Other | | 0.05725 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272378 ave 272378 max 272378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272378 Ave neighs/atom = 34.0472 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.376963908421, Press = 0.532744976968688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36516.604 -36516.604 -36781.606 -36781.606 256.30014 256.30014 160740.12 160740.12 599.58344 599.58344 52000 -36515.752 -36515.752 -36775.828 -36775.828 251.53591 251.53591 160748.59 160748.59 557.12299 557.12299 Loop time of 74.5659 on 1 procs for 1000 steps with 8000 atoms Performance: 1.159 ns/day, 20.713 hours/ns, 13.411 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.593 | 73.593 | 73.593 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17312 | 0.17312 | 0.17312 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.72263 | 0.72263 | 0.72263 | 0.0 | 0.97 Other | | 0.07749 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272362 ave 272362 max 272362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272362 Ave neighs/atom = 34.0453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.383837304693, Press = 0.21225861578434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36515.752 -36515.752 -36775.828 -36775.828 251.53591 251.53591 160748.59 160748.59 557.12299 557.12299 53000 -36508.697 -36508.697 -36771.423 -36771.423 254.09925 254.09925 160810.72 160810.72 201.9492 201.9492 Loop time of 71.4504 on 1 procs for 1000 steps with 8000 atoms Performance: 1.209 ns/day, 19.847 hours/ns, 13.996 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.423 | 70.423 | 70.423 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15312 | 0.15312 | 0.15312 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.7775 | 0.7775 | 0.7775 | 0.0 | 1.09 Other | | 0.09664 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272328 ave 272328 max 272328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272328 Ave neighs/atom = 34.041 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.382835970079, Press = 0.0727970675076348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36508.697 -36508.697 -36771.423 -36771.423 254.09925 254.09925 160810.72 160810.72 201.9492 201.9492 54000 -36516.433 -36516.433 -36775.625 -36775.625 250.68166 250.68166 160839.3 160839.3 -39.843357 -39.843357 Loop time of 72.6646 on 1 procs for 1000 steps with 8000 atoms Performance: 1.189 ns/day, 20.185 hours/ns, 13.762 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.719 | 71.719 | 71.719 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13334 | 0.13334 | 0.13334 | 0.0 | 0.18 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.73562 | 0.73562 | 0.73562 | 0.0 | 1.01 Other | | 0.07694 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272434 ave 272434 max 272434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272434 Ave neighs/atom = 34.0543 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.40430863487, Press = 0.104740290974431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36516.433 -36516.433 -36775.625 -36775.625 250.68166 250.68166 160839.3 160839.3 -39.843357 -39.843357 55000 -36515.647 -36515.647 -36776.092 -36776.092 251.89262 251.89262 160849.22 160849.22 -114.02327 -114.02327 Loop time of 74.7215 on 1 procs for 1000 steps with 8000 atoms Performance: 1.156 ns/day, 20.756 hours/ns, 13.383 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.756 | 73.756 | 73.756 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15245 | 0.15245 | 0.15245 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.75635 | 0.75635 | 0.75635 | 0.0 | 1.01 Other | | 0.05645 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272330 ave 272330 max 272330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272330 Ave neighs/atom = 34.0412 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.401095925102, Press = 0.172917047403814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36515.647 -36515.647 -36776.092 -36776.092 251.89262 251.89262 160849.22 160849.22 -114.02327 -114.02327 56000 -36515.997 -36515.997 -36774.966 -36774.966 250.46583 250.46583 160841.19 160841.19 -49.651215 -49.651215 Loop time of 71.2048 on 1 procs for 1000 steps with 8000 atoms Performance: 1.213 ns/day, 19.779 hours/ns, 14.044 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.382 | 70.382 | 70.382 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13601 | 0.13601 | 0.13601 | 0.0 | 0.19 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.60988 | 0.60988 | 0.60988 | 0.0 | 0.86 Other | | 0.07638 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272324 ave 272324 max 272324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272324 Ave neighs/atom = 34.0405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.367270255053, Press = 0.216540875848922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36515.997 -36515.997 -36774.966 -36774.966 250.46583 250.46583 160841.19 160841.19 -49.651215 -49.651215 57000 -36514.67 -36514.67 -36777.475 -36777.475 254.17533 254.17533 160836.59 160836.59 -20.372881 -20.372881 Loop time of 67.3396 on 1 procs for 1000 steps with 8000 atoms Performance: 1.283 ns/day, 18.705 hours/ns, 14.850 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.432 | 66.432 | 66.432 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11335 | 0.11335 | 0.11335 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.60733 | 0.60733 | 0.60733 | 0.0 | 0.90 Other | | 0.1872 | | | 0.28 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272356 ave 272356 max 272356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272356 Ave neighs/atom = 34.0445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.367847739988, Press = 0.218462108780403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36514.67 -36514.67 -36777.475 -36777.475 254.17533 254.17533 160836.59 160836.59 -20.372881 -20.372881 58000 -36513.465 -36513.465 -36772.79 -36772.79 250.8093 250.8093 160821.53 160821.53 106.01054 106.01054 Loop time of 71.2405 on 1 procs for 1000 steps with 8000 atoms Performance: 1.213 ns/day, 19.789 hours/ns, 14.037 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.336 | 70.336 | 70.336 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073183 | 0.073183 | 0.073183 | 0.0 | 0.10 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.77392 | 0.77392 | 0.77392 | 0.0 | 1.09 Other | | 0.05688 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272334 ave 272334 max 272334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272334 Ave neighs/atom = 34.0418 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.36079225075, Press = 0.249981513714311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36513.465 -36513.465 -36772.79 -36772.79 250.8093 250.8093 160821.53 160821.53 106.01054 106.01054 59000 -36518.313 -36518.313 -36777.181 -36777.181 250.36711 250.36711 160778.97 160778.97 346.3661 346.3661 Loop time of 69.2227 on 1 procs for 1000 steps with 8000 atoms Performance: 1.248 ns/day, 19.229 hours/ns, 14.446 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.258 | 68.258 | 68.258 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092573 | 0.092573 | 0.092573 | 0.0 | 0.13 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.7958 | 0.7958 | 0.7958 | 0.0 | 1.15 Other | | 0.07643 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272356 ave 272356 max 272356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272356 Ave neighs/atom = 34.0445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.35903392876, Press = 0.214436046273048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -36518.313 -36518.313 -36777.181 -36777.181 250.36711 250.36711 160778.97 160778.97 346.3661 346.3661 60000 -36512.758 -36512.758 -36776.893 -36776.893 255.46193 255.46193 160772.07 160772.07 426.96739 426.96739 Loop time of 70.2835 on 1 procs for 1000 steps with 8000 atoms Performance: 1.229 ns/day, 19.523 hours/ns, 14.228 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.459 | 69.459 | 69.459 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14368 | 0.14368 | 0.14368 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.62339 | 0.62339 | 0.62339 | 0.0 | 0.89 Other | | 0.05691 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272342 ave 272342 max 272342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272342 Ave neighs/atom = 34.0427 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.350333626981, Press = 0.0299505231411858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -36512.758 -36512.758 -36776.893 -36776.893 255.46193 255.46193 160772.07 160772.07 426.96739 426.96739 61000 -36515.442 -36515.442 -36777.24 -36777.24 253.20138 253.20138 160834.76 160834.76 -20.145783 -20.145783 Loop time of 70.539 on 1 procs for 1000 steps with 8000 atoms Performance: 1.225 ns/day, 19.594 hours/ns, 14.177 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.693 | 69.693 | 69.693 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093291 | 0.093291 | 0.093291 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.67631 | 0.67631 | 0.67631 | 0.0 | 0.96 Other | | 0.07679 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272370 ave 272370 max 272370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272370 Ave neighs/atom = 34.0463 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.348877643778, Press = -0.206302833531859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -36515.442 -36515.442 -36777.24 -36777.24 253.20138 253.20138 160834.76 160834.76 -20.145783 -20.145783 62000 -36511.938 -36511.938 -36772.893 -36772.893 252.38603 252.38603 160946.3 160946.3 -722.20939 -722.20939 Loop time of 69.689 on 1 procs for 1000 steps with 8000 atoms Performance: 1.240 ns/day, 19.358 hours/ns, 14.349 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.629 | 68.629 | 68.629 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18277 | 0.18277 | 0.18277 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.80023 | 0.80023 | 0.80023 | 0.0 | 1.15 Other | | 0.07695 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272364 ave 272364 max 272364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272364 Ave neighs/atom = 34.0455 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 160835.23290715 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0