# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.165200009942055*${_u_distance} variable latticeconst_converted equal 3.165200009942055*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16520000994206 Lattice spacing in x,y,z = 3.1652 3.1652 3.1652 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.652 31.652 31.652) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000222921 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_Ackland_2003_W__MO_141627196590_005 pair_coeff * * W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31710.5281386213 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5281386213/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5281386213/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5281386213/(1*1*${_u_distance}) variable V0_metal equal 31710.5281386213/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31710.5281386213*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31710.5281386213 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.11476 ghost atom cutoff = 6.11476 binsize = 3.05738, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.11476 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17744.252 -17744.252 -17820 -17820 293.15 293.15 31710.528 31710.528 2551.401 2551.401 1000 -17671.096 -17671.096 -17746.494 -17746.494 291.79998 291.79998 31680.698 31680.698 5015.0322 5015.0322 Loop time of 4.40288 on 1 procs for 1000 steps with 2000 atoms Performance: 19.624 ns/day, 1.223 hours/ns, 227.124 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1553 | 4.1553 | 4.1553 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017765 | 0.017765 | 0.017765 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18021 | 0.18021 | 0.18021 | 0.0 | 4.09 Other | | 0.04961 | | | 1.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17671.096 -17671.096 -17746.494 -17746.494 291.79998 291.79998 31680.698 31680.698 5015.0322 5015.0322 2000 -17667.924 -17667.924 -17740.892 -17740.892 282.39373 282.39373 31705.274 31705.274 1295.1727 1295.1727 Loop time of 5.22257 on 1 procs for 1000 steps with 2000 atoms Performance: 16.544 ns/day, 1.451 hours/ns, 191.477 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8703 | 4.8703 | 4.8703 | 0.0 | 93.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038266 | 0.038266 | 0.038266 | 0.0 | 0.73 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26395 | 0.26395 | 0.26395 | 0.0 | 5.05 Other | | 0.04997 | | | 0.96 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17667.924 -17667.924 -17740.892 -17740.892 282.39373 282.39373 31705.274 31705.274 1295.1727 1295.1727 3000 -17672.587 -17672.587 -17745.19 -17745.19 280.98302 280.98302 31733.163 31733.163 -1384.5129 -1384.5129 Loop time of 5.48143 on 1 procs for 1000 steps with 2000 atoms Performance: 15.762 ns/day, 1.523 hours/ns, 182.434 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2316 | 5.2316 | 5.2316 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018036 | 0.018036 | 0.018036 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22194 | 0.22194 | 0.22194 | 0.0 | 4.05 Other | | 0.009867 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17672.587 -17672.587 -17745.19 -17745.19 280.98302 280.98302 31733.163 31733.163 -1384.5129 -1384.5129 4000 -17667.354 -17667.354 -17745.63 -17745.63 302.93669 302.93669 31722.497 31722.497 691.9343 691.9343 Loop time of 5.71799 on 1 procs for 1000 steps with 2000 atoms Performance: 15.110 ns/day, 1.588 hours/ns, 174.887 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4072 | 5.4072 | 5.4072 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098137 | 0.098137 | 0.098137 | 0.0 | 1.72 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.20275 | 0.20275 | 0.20275 | 0.0 | 3.55 Other | | 0.009829 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17667.354 -17667.354 -17745.63 -17745.63 302.93669 302.93669 31722.497 31722.497 691.9343 691.9343 5000 -17671.263 -17671.263 -17747.786 -17747.786 296.15017 296.15017 31700.807 31700.807 2805.1219 2805.1219 Loop time of 5.73902 on 1 procs for 1000 steps with 2000 atoms Performance: 15.055 ns/day, 1.594 hours/ns, 174.246 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4678 | 5.4678 | 5.4678 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018253 | 0.018253 | 0.018253 | 0.0 | 0.32 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.22298 | 0.22298 | 0.22298 | 0.0 | 3.89 Other | | 0.02994 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 287.501600352589, Press = -18.3897720525555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17671.263 -17671.263 -17747.786 -17747.786 296.15017 296.15017 31700.807 31700.807 2805.1219 2805.1219 6000 -17669.754 -17669.754 -17745.91 -17745.91 294.72978 294.72978 31731.049 31731.049 -453.43198 -453.43198 Loop time of 5.77657 on 1 procs for 1000 steps with 2000 atoms Performance: 14.957 ns/day, 1.605 hours/ns, 173.113 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4215 | 5.4215 | 5.4215 | 0.0 | 93.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038485 | 0.038485 | 0.038485 | 0.0 | 0.67 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28658 | 0.28658 | 0.28658 | 0.0 | 4.96 Other | | 0.03001 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.983234542623, Press = -22.4395260224391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17669.754 -17669.754 -17745.91 -17745.91 294.72978 294.72978 31731.049 31731.049 -453.43198 -453.43198 7000 -17670.507 -17670.507 -17745.606 -17745.606 290.64225 290.64225 31713.882 31713.882 764.86148 764.86148 Loop time of 5.06105 on 1 procs for 1000 steps with 2000 atoms Performance: 17.072 ns/day, 1.406 hours/ns, 197.587 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8326 | 4.8326 | 4.8326 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058111 | 0.058111 | 0.058111 | 0.0 | 1.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16047 | 0.16047 | 0.16047 | 0.0 | 3.17 Other | | 0.009813 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.8052318365, Press = -15.8536335984028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17670.507 -17670.507 -17745.606 -17745.606 290.64225 290.64225 31713.882 31713.882 764.86148 764.86148 8000 -17672.423 -17672.423 -17746.669 -17746.669 287.33841 287.33841 31728.17 31728.17 -353.88997 -353.88997 Loop time of 5.28245 on 1 procs for 1000 steps with 2000 atoms Performance: 16.356 ns/day, 1.467 hours/ns, 189.306 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9845 | 4.9845 | 4.9845 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048637 | 0.048637 | 0.048637 | 0.0 | 0.92 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18924 | 0.18924 | 0.18924 | 0.0 | 3.58 Other | | 0.06007 | | | 1.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.061940450418, Press = -10.2279198352836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17672.423 -17672.423 -17746.669 -17746.669 287.33841 287.33841 31728.17 31728.17 -353.88997 -353.88997 9000 -17669.024 -17669.024 -17745.709 -17745.709 296.77985 296.77985 31712.647 31712.647 1426.4306 1426.4306 Loop time of 5.61043 on 1 procs for 1000 steps with 2000 atoms Performance: 15.400 ns/day, 1.558 hours/ns, 178.240 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.101 | 5.101 | 5.101 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088787 | 0.088787 | 0.088787 | 0.0 | 1.58 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37037 | 0.37037 | 0.37037 | 0.0 | 6.60 Other | | 0.0502 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.957391796547, Press = -0.416348559961156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17669.024 -17669.024 -17745.709 -17745.709 296.77985 296.77985 31712.647 31712.647 1426.4306 1426.4306 10000 -17671.472 -17671.472 -17749.233 -17749.233 300.94195 300.94195 31735.917 31735.917 -533.83657 -533.83657 Loop time of 6.03757 on 1 procs for 1000 steps with 2000 atoms Performance: 14.310 ns/day, 1.677 hours/ns, 165.630 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6835 | 5.6835 | 5.6835 | 0.0 | 94.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058501 | 0.058501 | 0.058501 | 0.0 | 0.97 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.26537 | 0.26537 | 0.26537 | 0.0 | 4.40 Other | | 0.03012 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.073171039595, Press = -4.94208589210084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17671.472 -17671.472 -17749.233 -17749.233 300.94195 300.94195 31735.917 31735.917 -533.83657 -533.83657 11000 -17669.557 -17669.557 -17744.115 -17744.115 288.54507 288.54507 31763.221 31763.221 -3714.343 -3714.343 Loop time of 5.67998 on 1 procs for 1000 steps with 2000 atoms Performance: 15.211 ns/day, 1.578 hours/ns, 176.057 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3085 | 5.3085 | 5.3085 | 0.0 | 93.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057797 | 0.057797 | 0.057797 | 0.0 | 1.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30393 | 0.30393 | 0.30393 | 0.0 | 5.35 Other | | 0.009688 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.227166028176, Press = -5.31375320352947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17669.557 -17669.557 -17744.115 -17744.115 288.54507 288.54507 31763.221 31763.221 -3714.343 -3714.343 12000 -17665.942 -17665.942 -17743.426 -17743.426 299.87259 299.87259 31763.071 31763.071 -3723.1867 -3723.1867 Loop time of 5.05466 on 1 procs for 1000 steps with 2000 atoms Performance: 17.093 ns/day, 1.404 hours/ns, 197.837 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7016 | 4.7016 | 4.7016 | 0.0 | 93.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058115 | 0.058115 | 0.058115 | 0.0 | 1.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.26486 | 0.26486 | 0.26486 | 0.0 | 5.24 Other | | 0.02999 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.667663113755, Press = -0.537926566819041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17665.942 -17665.942 -17743.426 -17743.426 299.87259 299.87259 31763.071 31763.071 -3723.1867 -3723.1867 13000 -17669.386 -17669.386 -17743.875 -17743.875 288.28265 288.28265 31732.272 31732.272 -1001.6077 -1001.6077 Loop time of 5.86208 on 1 procs for 1000 steps with 2000 atoms Performance: 14.739 ns/day, 1.628 hours/ns, 170.588 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5382 | 5.5382 | 5.5382 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038311 | 0.038311 | 0.038311 | 0.0 | 0.65 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27544 | 0.27544 | 0.27544 | 0.0 | 4.70 Other | | 0.01013 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.703277883371, Press = -8.73629217481273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17669.386 -17669.386 -17743.875 -17743.875 288.28265 288.28265 31732.272 31732.272 -1001.6077 -1001.6077 14000 -17671.179 -17671.179 -17747.992 -17747.992 297.27272 297.27272 31756.497 31756.497 -3602.7193 -3602.7193 Loop time of 4.94793 on 1 procs for 1000 steps with 2000 atoms Performance: 17.462 ns/day, 1.374 hours/ns, 202.105 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7025 | 4.7025 | 4.7025 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037976 | 0.037976 | 0.037976 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17735 | 0.17735 | 0.17735 | 0.0 | 3.58 Other | | 0.03011 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.765031167083, Press = -9.95264230020184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17671.179 -17671.179 -17747.992 -17747.992 297.27272 297.27272 31756.497 31756.497 -3602.7193 -3602.7193 15000 -17668.057 -17668.057 -17744.787 -17744.787 296.95064 296.95064 31722.01 31722.01 245.32034 245.32034 Loop time of 5.01932 on 1 procs for 1000 steps with 2000 atoms Performance: 17.213 ns/day, 1.394 hours/ns, 199.230 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7051 | 4.7051 | 4.7051 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036124 | 0.036124 | 0.036124 | 0.0 | 0.72 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26815 | 0.26815 | 0.26815 | 0.0 | 5.34 Other | | 0.009961 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.973296693954, Press = -4.50591946640185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17668.057 -17668.057 -17744.787 -17744.787 296.95064 296.95064 31722.01 31722.01 245.32034 245.32034 16000 -17668.492 -17668.492 -17745.883 -17745.883 299.511 299.511 31697.499 31697.499 2968.315 2968.315 Loop time of 5.0616 on 1 procs for 1000 steps with 2000 atoms Performance: 17.070 ns/day, 1.406 hours/ns, 197.566 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8111 | 4.8111 | 4.8111 | 0.0 | 95.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056994 | 0.056994 | 0.056994 | 0.0 | 1.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1834 | 0.1834 | 0.1834 | 0.0 | 3.62 Other | | 0.0101 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.071536720621, Press = -6.44288209809997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17668.492 -17668.492 -17745.883 -17745.883 299.511 299.511 31697.499 31697.499 2968.315 2968.315 17000 -17670.77 -17670.77 -17745.254 -17745.254 288.26185 288.26185 31723.655 31723.655 113.58375 113.58375 Loop time of 5.61357 on 1 procs for 1000 steps with 2000 atoms Performance: 15.391 ns/day, 1.559 hours/ns, 178.140 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2407 | 5.2407 | 5.2407 | 0.0 | 93.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068625 | 0.068625 | 0.068625 | 0.0 | 1.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25431 | 0.25431 | 0.25431 | 0.0 | 4.53 Other | | 0.0499 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.320977053094, Press = -1.45323905495916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17670.77 -17670.77 -17745.254 -17745.254 288.26185 288.26185 31723.655 31723.655 113.58375 113.58375 18000 -17668.183 -17668.183 -17743.151 -17743.151 290.13535 290.13535 31726.817 31726.817 544.04831 544.04831 Loop time of 5.32781 on 1 procs for 1000 steps with 2000 atoms Performance: 16.217 ns/day, 1.480 hours/ns, 187.694 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1131 | 5.1131 | 5.1131 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018273 | 0.018273 | 0.018273 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16627 | 0.16627 | 0.16627 | 0.0 | 3.12 Other | | 0.03009 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.318239054517, Press = -2.69046322615715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17668.183 -17668.183 -17743.151 -17743.151 290.13535 290.13535 31726.817 31726.817 544.04831 544.04831 19000 -17671.15 -17671.15 -17745.421 -17745.421 287.43513 287.43513 31704.612 31704.612 2312.7998 2312.7998 Loop time of 5.60466 on 1 procs for 1000 steps with 2000 atoms Performance: 15.416 ns/day, 1.557 hours/ns, 178.423 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2894 | 5.2894 | 5.2894 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038273 | 0.038273 | 0.038273 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1867 | 0.1867 | 0.1867 | 0.0 | 3.33 Other | | 0.09023 | | | 1.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.264490513895, Press = -1.99621381496954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17671.15 -17671.15 -17745.421 -17745.421 287.43513 287.43513 31704.612 31704.612 2312.7998 2312.7998 20000 -17666.783 -17666.783 -17745.024 -17745.024 302.80097 302.80097 31733.926 31733.926 -296.3645 -296.3645 Loop time of 4.6207 on 1 procs for 1000 steps with 2000 atoms Performance: 18.698 ns/day, 1.284 hours/ns, 216.417 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3851 | 4.3851 | 4.3851 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038037 | 0.038037 | 0.038037 | 0.0 | 0.82 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18771 | 0.18771 | 0.18771 | 0.0 | 4.06 Other | | 0.009864 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.293707372145, Press = -3.03188602696531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17666.783 -17666.783 -17745.024 -17745.024 302.80097 302.80097 31733.926 31733.926 -296.3645 -296.3645 21000 -17668.165 -17668.165 -17745.031 -17745.031 297.47587 297.47587 31715.746 31715.746 1614.7207 1614.7207 Loop time of 4.74348 on 1 procs for 1000 steps with 2000 atoms Performance: 18.214 ns/day, 1.318 hours/ns, 210.816 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4704 | 4.4704 | 4.4704 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037886 | 0.037886 | 0.037886 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20544 | 0.20544 | 0.20544 | 0.0 | 4.33 Other | | 0.02974 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.253992868847, Press = -2.96060894466613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17668.165 -17668.165 -17745.031 -17745.031 297.47587 297.47587 31715.746 31715.746 1614.7207 1614.7207 22000 -17674.055 -17674.055 -17747.44 -17747.44 284.00707 284.00707 31699.197 31699.197 2858.4355 2858.4355 Loop time of 5.09371 on 1 procs for 1000 steps with 2000 atoms Performance: 16.962 ns/day, 1.415 hours/ns, 196.321 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8424 | 4.8424 | 4.8424 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13831 | 0.13831 | 0.13831 | 0.0 | 2.72 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.10289 | 0.10289 | 0.10289 | 0.0 | 2.02 Other | | 0.01008 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12801313302, Press = -1.95815518070741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17674.055 -17674.055 -17747.44 -17747.44 284.00707 284.00707 31699.197 31699.197 2858.4355 2858.4355 23000 -17668.774 -17668.774 -17745.856 -17745.856 298.31305 298.31305 31671.349 31671.349 5629.3405 5629.3405 Loop time of 5.17147 on 1 procs for 1000 steps with 2000 atoms Performance: 16.707 ns/day, 1.437 hours/ns, 193.368 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8762 | 4.8762 | 4.8762 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078093 | 0.078093 | 0.078093 | 0.0 | 1.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18702 | 0.18702 | 0.18702 | 0.0 | 3.62 Other | | 0.03009 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.043458161425, Press = -0.749388538421593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17668.774 -17668.774 -17745.856 -17745.856 298.31305 298.31305 31671.349 31671.349 5629.3405 5629.3405 24000 -17667.933 -17667.933 -17744.33 -17744.33 295.66615 295.66615 31719.071 31719.071 492.21511 492.21511 Loop time of 4.99118 on 1 procs for 1000 steps with 2000 atoms Performance: 17.311 ns/day, 1.386 hours/ns, 200.354 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7364 | 4.7364 | 4.7364 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018046 | 0.018046 | 0.018046 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20685 | 0.20685 | 0.20685 | 0.0 | 4.14 Other | | 0.02984 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.960804557146, Press = -0.490597392312866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17667.933 -17667.933 -17744.33 -17744.33 295.66615 295.66615 31719.071 31719.071 492.21511 492.21511 25000 -17670.663 -17670.663 -17744.612 -17744.612 286.18996 286.18996 31710.951 31710.951 1599.1162 1599.1162 Loop time of 4.84319 on 1 procs for 1000 steps with 2000 atoms Performance: 17.839 ns/day, 1.345 hours/ns, 206.475 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6692 | 4.6692 | 4.6692 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018016 | 0.018016 | 0.018016 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14612 | 0.14612 | 0.14612 | 0.0 | 3.02 Other | | 0.009873 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.013499669865, Press = 0.438630219346789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17670.663 -17670.663 -17744.612 -17744.612 286.18996 286.18996 31710.951 31710.951 1599.1162 1599.1162 26000 -17670.759 -17670.759 -17744.675 -17744.675 286.0625 286.0625 31726.724 31726.724 -423.88133 -423.88133 Loop time of 5.06618 on 1 procs for 1000 steps with 2000 atoms Performance: 17.054 ns/day, 1.407 hours/ns, 197.387 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8019 | 4.8019 | 4.8019 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03829 | 0.03829 | 0.03829 | 0.0 | 0.76 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19603 | 0.19603 | 0.19603 | 0.0 | 3.87 Other | | 0.02993 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.019176880829, Press = -1.31663928300864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17670.759 -17670.759 -17744.675 -17744.675 286.0625 286.0625 31726.724 31726.724 -423.88133 -423.88133 27000 -17669.367 -17669.367 -17745.839 -17745.839 295.95396 295.95396 31738.559 31738.559 -1415.2784 -1415.2784 Loop time of 4.86219 on 1 procs for 1000 steps with 2000 atoms Performance: 17.770 ns/day, 1.351 hours/ns, 205.669 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6509 | 4.6509 | 4.6509 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017947 | 0.017947 | 0.017947 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18334 | 0.18334 | 0.18334 | 0.0 | 3.77 Other | | 0.01001 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.035222683796, Press = -2.37105578818313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17669.367 -17669.367 -17745.839 -17745.839 295.95396 295.95396 31738.559 31738.559 -1415.2784 -1415.2784 28000 -17669.624 -17669.624 -17746.006 -17746.006 295.60669 295.60669 31761.169 31761.169 -3527.2557 -3527.2557 Loop time of 5.02574 on 1 procs for 1000 steps with 2000 atoms Performance: 17.191 ns/day, 1.396 hours/ns, 198.976 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8217 | 4.8217 | 4.8217 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028274 | 0.028274 | 0.028274 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16584 | 0.16584 | 0.16584 | 0.0 | 3.30 Other | | 0.009854 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.002393174784, Press = -2.16602600292292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17669.624 -17669.624 -17746.006 -17746.006 295.60669 295.60669 31761.169 31761.169 -3527.2557 -3527.2557 29000 -17667.435 -17667.435 -17744.062 -17744.062 296.55673 296.55673 31754.844 31754.844 -3350.5732 -3350.5732 Loop time of 5.4996 on 1 procs for 1000 steps with 2000 atoms Performance: 15.710 ns/day, 1.528 hours/ns, 181.832 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0757 | 5.0757 | 5.0757 | 0.0 | 92.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07825 | 0.07825 | 0.07825 | 0.0 | 1.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33571 | 0.33571 | 0.33571 | 0.0 | 6.10 Other | | 0.009952 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.039695547283, Press = -3.52591886657624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17667.435 -17667.435 -17744.062 -17744.062 296.55673 296.55673 31754.844 31754.844 -3350.5732 -3350.5732 30000 -17673.362 -17673.362 -17747.941 -17747.941 288.62805 288.62805 31735.412 31735.412 -1102.4584 -1102.4584 Loop time of 5.15841 on 1 procs for 1000 steps with 2000 atoms Performance: 16.749 ns/day, 1.433 hours/ns, 193.858 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9353 | 4.9353 | 4.9353 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047141 | 0.047141 | 0.047141 | 0.0 | 0.91 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1661 | 0.1661 | 0.1661 | 0.0 | 3.22 Other | | 0.009848 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.009830283269, Press = -3.18485821779384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17673.362 -17673.362 -17747.941 -17747.941 288.62805 288.62805 31735.412 31735.412 -1102.4584 -1102.4584 31000 -17669.854 -17669.854 -17745.122 -17745.122 291.29456 291.29456 31742.469 31742.469 -1671.4668 -1671.4668 Loop time of 5.27482 on 1 procs for 1000 steps with 2000 atoms Performance: 16.380 ns/day, 1.465 hours/ns, 189.580 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9788 | 4.9788 | 4.9788 | 0.0 | 94.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058242 | 0.058242 | 0.058242 | 0.0 | 1.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20768 | 0.20768 | 0.20768 | 0.0 | 3.94 Other | | 0.03007 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.966301191001, Press = -3.01182993312672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17669.854 -17669.854 -17745.122 -17745.122 291.29456 291.29456 31742.469 31742.469 -1671.4668 -1671.4668 32000 -17666.619 -17666.619 -17745.683 -17745.683 305.98765 305.98765 31723.706 31723.706 112.51142 112.51142 Loop time of 4.67485 on 1 procs for 1000 steps with 2000 atoms Performance: 18.482 ns/day, 1.299 hours/ns, 213.911 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4204 | 4.4204 | 4.4204 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038049 | 0.038049 | 0.038049 | 0.0 | 0.81 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20644 | 0.20644 | 0.20644 | 0.0 | 4.42 Other | | 0.00995 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.978063293278, Press = -2.24818810561293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17666.619 -17666.619 -17745.683 -17745.683 305.98765 305.98765 31723.706 31723.706 112.51142 112.51142 33000 -17670.998 -17670.998 -17746.174 -17746.174 290.93635 290.93635 31700.3 31700.3 2537.2651 2537.2651 Loop time of 4.68906 on 1 procs for 1000 steps with 2000 atoms Performance: 18.426 ns/day, 1.303 hours/ns, 213.262 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4185 | 4.4185 | 4.4185 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018357 | 0.018357 | 0.018357 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22224 | 0.22224 | 0.22224 | 0.0 | 4.74 Other | | 0.02994 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.051843276337, Press = -2.08275863429934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17670.998 -17670.998 -17746.174 -17746.174 290.93635 290.93635 31700.3 31700.3 2537.2651 2537.2651 34000 -17668.223 -17668.223 -17744.525 -17744.525 295.2961 295.2961 31720.554 31720.554 -11.348525 -11.348525 Loop time of 4.59657 on 1 procs for 1000 steps with 2000 atoms Performance: 18.797 ns/day, 1.277 hours/ns, 217.554 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3402 | 4.3402 | 4.3402 | 0.0 | 94.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078007 | 0.078007 | 0.078007 | 0.0 | 1.70 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.16823 | 0.16823 | 0.16823 | 0.0 | 3.66 Other | | 0.01008 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.106752479181, Press = -0.908716542272391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17668.223 -17668.223 -17744.525 -17744.525 295.2961 295.2961 31720.554 31720.554 -11.348525 -11.348525 35000 -17668.998 -17668.998 -17745.419 -17745.419 295.75626 295.75626 31737.902 31737.902 -1197.0902 -1197.0902 Loop time of 4.66467 on 1 procs for 1000 steps with 2000 atoms Performance: 18.522 ns/day, 1.296 hours/ns, 214.377 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4696 | 4.4696 | 4.4696 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037803 | 0.037803 | 0.037803 | 0.0 | 0.81 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10877 | 0.10877 | 0.10877 | 0.0 | 2.33 Other | | 0.04843 | | | 1.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.118384175692, Press = -0.683330131098801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17668.998 -17668.998 -17745.419 -17745.419 295.75626 295.75626 31737.902 31737.902 -1197.0902 -1197.0902 36000 -17669.724 -17669.724 -17746.161 -17746.161 295.81777 295.81777 31730.215 31730.215 -756.9902 -756.9902 Loop time of 4.70712 on 1 procs for 1000 steps with 2000 atoms Performance: 18.355 ns/day, 1.308 hours/ns, 212.444 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2939 | 4.2939 | 4.2939 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073087 | 0.073087 | 0.073087 | 0.0 | 1.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.31022 | 0.31022 | 0.31022 | 0.0 | 6.59 Other | | 0.02993 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220001642307, Press = -0.56465110975806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17669.724 -17669.724 -17746.161 -17746.161 295.81777 295.81777 31730.215 31730.215 -756.9902 -756.9902 37000 -17667.555 -17667.555 -17745.149 -17745.149 300.29816 300.29816 31740.233 31740.233 -1438.0182 -1438.0182 Loop time of 4.7172 on 1 procs for 1000 steps with 2000 atoms Performance: 18.316 ns/day, 1.310 hours/ns, 211.990 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4915 | 4.4915 | 4.4915 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047947 | 0.047947 | 0.047947 | 0.0 | 1.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16785 | 0.16785 | 0.16785 | 0.0 | 3.56 Other | | 0.009886 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.235290131151, Press = -1.80258612131481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17667.555 -17667.555 -17745.149 -17745.149 300.29816 300.29816 31740.233 31740.233 -1438.0182 -1438.0182 38000 -17670.368 -17670.368 -17745.317 -17745.317 290.06207 290.06207 31742.291 31742.291 -2154.6643 -2154.6643 Loop time of 4.69137 on 1 procs for 1000 steps with 2000 atoms Performance: 18.417 ns/day, 1.303 hours/ns, 213.157 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4357 | 4.4357 | 4.4357 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057788 | 0.057788 | 0.057788 | 0.0 | 1.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16799 | 0.16799 | 0.16799 | 0.0 | 3.58 Other | | 0.02986 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.293318404929, Press = -0.916981217478588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17670.368 -17670.368 -17745.317 -17745.317 290.06207 290.06207 31742.291 31742.291 -2154.6643 -2154.6643 39000 -17668.868 -17668.868 -17745.337 -17745.337 295.94156 295.94156 31713.515 31713.515 652.39607 652.39607 Loop time of 4.93655 on 1 procs for 1000 steps with 2000 atoms Performance: 17.502 ns/day, 1.371 hours/ns, 202.571 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5994 | 4.5994 | 4.5994 | 0.0 | 93.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068069 | 0.068069 | 0.068069 | 0.0 | 1.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21908 | 0.21908 | 0.21908 | 0.0 | 4.44 Other | | 0.05001 | | | 1.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.274520775106, Press = -1.55692393263238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17668.868 -17668.868 -17745.337 -17745.337 295.94156 295.94156 31713.515 31713.515 652.39607 652.39607 40000 -17672.75 -17672.75 -17745.611 -17745.611 281.98001 281.98001 31703.309 31703.309 2375.4596 2375.4596 Loop time of 4.85324 on 1 procs for 1000 steps with 2000 atoms Performance: 17.803 ns/day, 1.348 hours/ns, 206.048 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4773 | 4.4773 | 4.4773 | 0.0 | 92.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037518 | 0.037518 | 0.037518 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3285 | 0.3285 | 0.3285 | 0.0 | 6.77 Other | | 0.009877 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.285791863471, Press = -2.43497168900113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17672.75 -17672.75 -17745.611 -17745.611 281.98001 281.98001 31703.309 31703.309 2375.4596 2375.4596 41000 -17669.99 -17669.99 -17746.059 -17746.059 294.39712 294.39712 31698.088 31698.088 2997.3286 2997.3286 Loop time of 4.5272 on 1 procs for 1000 steps with 2000 atoms Performance: 19.085 ns/day, 1.258 hours/ns, 220.887 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2487 | 4.2487 | 4.2487 | 0.0 | 93.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037821 | 0.037821 | 0.037821 | 0.0 | 0.84 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23067 | 0.23067 | 0.23067 | 0.0 | 5.10 Other | | 0.009953 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.31038568003, Press = -0.314159777940748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17669.99 -17669.99 -17746.059 -17746.059 294.39712 294.39712 31698.088 31698.088 2997.3286 2997.3286 42000 -17670.876 -17670.876 -17747.098 -17747.098 294.98651 294.98651 31702.375 31702.375 2585.4767 2585.4767 Loop time of 4.64197 on 1 procs for 1000 steps with 2000 atoms Performance: 18.613 ns/day, 1.289 hours/ns, 215.426 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4452 | 4.4452 | 4.4452 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038045 | 0.038045 | 0.038045 | 0.0 | 0.82 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12882 | 0.12882 | 0.12882 | 0.0 | 2.78 Other | | 0.02987 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.350274537879, Press = 0.360370120886235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17670.876 -17670.876 -17747.098 -17747.098 294.98651 294.98651 31702.375 31702.375 2585.4767 2585.4767 43000 -17670.212 -17670.212 -17746.286 -17746.286 294.41698 294.41698 31728.774 31728.774 -476.91871 -476.91871 Loop time of 4.0336 on 1 procs for 1000 steps with 2000 atoms Performance: 21.420 ns/day, 1.120 hours/ns, 247.918 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8196 | 3.8196 | 3.8196 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017641 | 0.017641 | 0.017641 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18674 | 0.18674 | 0.18674 | 0.0 | 4.63 Other | | 0.009627 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.371923743967, Press = 0.196871340880917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17670.212 -17670.212 -17746.286 -17746.286 294.41698 294.41698 31728.774 31728.774 -476.91871 -476.91871 44000 -17668.745 -17668.745 -17746.936 -17746.936 302.60566 302.60566 31744.756 31744.756 -1674.2491 -1674.2491 Loop time of 4.72567 on 1 procs for 1000 steps with 2000 atoms Performance: 18.283 ns/day, 1.313 hours/ns, 211.610 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4904 | 4.4904 | 4.4904 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03773 | 0.03773 | 0.03773 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18761 | 0.18761 | 0.18761 | 0.0 | 3.97 Other | | 0.009857 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.365481772149, Press = -1.29875836690972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17668.745 -17668.745 -17746.936 -17746.936 302.60566 302.60566 31744.756 31744.756 -1674.2491 -1674.2491 45000 -17671.367 -17671.367 -17746.09 -17746.09 289.18639 289.18639 31734.161 31734.161 -1083.5412 -1083.5412 Loop time of 4.47823 on 1 procs for 1000 steps with 2000 atoms Performance: 19.293 ns/day, 1.244 hours/ns, 223.302 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1348 | 4.1348 | 4.1348 | 0.0 | 92.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017795 | 0.017795 | 0.017795 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2959 | 0.2959 | 0.2959 | 0.0 | 6.61 Other | | 0.02975 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.429127962759, Press = -1.60094788115208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17671.367 -17671.367 -17746.09 -17746.09 289.18639 289.18639 31734.161 31734.161 -1083.5412 -1083.5412 46000 -17668.053 -17668.053 -17745.793 -17745.793 300.85853 300.85853 31729.655 31729.655 -413.0375 -413.0375 Loop time of 4.80501 on 1 procs for 1000 steps with 2000 atoms Performance: 17.981 ns/day, 1.335 hours/ns, 208.116 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5481 | 4.5481 | 4.5481 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017851 | 0.017851 | 0.017851 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22898 | 0.22898 | 0.22898 | 0.0 | 4.77 Other | | 0.01003 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.432884179354, Press = -1.43010073378198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17668.053 -17668.053 -17745.793 -17745.793 300.85853 300.85853 31729.655 31729.655 -413.0375 -413.0375 47000 -17672.539 -17672.539 -17749.794 -17749.794 298.98305 298.98305 31717.978 31717.978 465.4829 465.4829 Loop time of 4.51081 on 1 procs for 1000 steps with 2000 atoms Performance: 19.154 ns/day, 1.253 hours/ns, 221.690 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.275 | 4.275 | 4.275 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037716 | 0.037716 | 0.037716 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18819 | 0.18819 | 0.18819 | 0.0 | 4.17 Other | | 0.009846 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.41391865432, Press = -2.18376572992984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17672.539 -17672.539 -17749.794 -17749.794 298.98305 298.98305 31717.978 31717.978 465.4829 465.4829 48000 -17668.608 -17668.608 -17745.315 -17745.315 296.863 296.863 31703.804 31703.804 1486.9432 1486.9432 Loop time of 4.99416 on 1 procs for 1000 steps with 2000 atoms Performance: 17.300 ns/day, 1.387 hours/ns, 200.234 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7466 | 4.7466 | 4.7466 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058358 | 0.058358 | 0.058358 | 0.0 | 1.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17899 | 0.17899 | 0.17899 | 0.0 | 3.58 Other | | 0.01016 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.383009996779, Press = -1.40729981870658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17668.608 -17668.608 -17745.315 -17745.315 296.863 296.863 31703.804 31703.804 1486.9432 1486.9432 49000 -17666.298 -17666.298 -17744.563 -17744.563 302.89348 302.89348 31678.089 31678.089 4842.7072 4842.7072 Loop time of 4.77755 on 1 procs for 1000 steps with 2000 atoms Performance: 18.085 ns/day, 1.327 hours/ns, 209.312 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5414 | 4.5414 | 4.5414 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037894 | 0.037894 | 0.037894 | 0.0 | 0.79 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16837 | 0.16837 | 0.16837 | 0.0 | 3.52 Other | | 0.02987 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.398568046701, Press = -0.193538103583476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17666.298 -17666.298 -17744.563 -17744.563 302.89348 302.89348 31678.089 31678.089 4842.7072 4842.7072 50000 -17670.5 -17670.5 -17745.712 -17745.712 291.08031 291.08031 31710.269 31710.269 2019.2515 2019.2515 Loop time of 4.77921 on 1 procs for 1000 steps with 2000 atoms Performance: 18.078 ns/day, 1.328 hours/ns, 209.240 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5229 | 4.5229 | 4.5229 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058069 | 0.058069 | 0.058069 | 0.0 | 1.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18818 | 0.18818 | 0.18818 | 0.0 | 3.94 Other | | 0.01001 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.456042558223, Press = -0.694970283012044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17670.5 -17670.5 -17745.712 -17745.712 291.08031 291.08031 31710.269 31710.269 2019.2515 2019.2515 51000 -17666.043 -17666.043 -17743.081 -17743.081 298.14364 298.14364 31747.426 31747.426 -2491.4292 -2491.4292 Loop time of 3.89101 on 1 procs for 1000 steps with 2000 atoms Performance: 22.205 ns/day, 1.081 hours/ns, 257.002 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6963 | 3.6963 | 3.6963 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057759 | 0.057759 | 0.057759 | 0.0 | 1.48 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1271 | 0.1271 | 0.1271 | 0.0 | 3.27 Other | | 0.009828 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.494477705625, Press = -1.34811679506701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17666.043 -17666.043 -17743.081 -17743.081 298.14364 298.14364 31747.426 31747.426 -2491.4292 -2491.4292 52000 -17668.736 -17668.736 -17745.449 -17745.449 296.88635 296.88635 31738.323 31738.323 -1461.4922 -1461.4922 Loop time of 4.38429 on 1 procs for 1000 steps with 2000 atoms Performance: 19.707 ns/day, 1.218 hours/ns, 228.087 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1297 | 4.1297 | 4.1297 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057703 | 0.057703 | 0.057703 | 0.0 | 1.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18706 | 0.18706 | 0.18706 | 0.0 | 4.27 Other | | 0.009764 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.472522607321, Press = -0.849326036684737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17668.736 -17668.736 -17745.449 -17745.449 296.88635 296.88635 31738.323 31738.323 -1461.4922 -1461.4922 53000 -17673.108 -17673.108 -17747.361 -17747.361 287.36659 287.36659 31733.065 31733.065 -1367.2611 -1367.2611 Loop time of 4.28509 on 1 procs for 1000 steps with 2000 atoms Performance: 20.163 ns/day, 1.190 hours/ns, 233.367 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0085 | 4.0085 | 4.0085 | 0.0 | 93.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057852 | 0.057852 | 0.057852 | 0.0 | 1.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18871 | 0.18871 | 0.18871 | 0.0 | 4.40 Other | | 0.02995 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.4314657621, Press = -1.66779201169471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17673.108 -17673.108 -17747.361 -17747.361 287.36659 287.36659 31733.065 31733.065 -1367.2611 -1367.2611 54000 -17669.327 -17669.327 -17744.516 -17744.516 290.98842 290.98842 31720.848 31720.848 253.81899 253.81899 Loop time of 4.849 on 1 procs for 1000 steps with 2000 atoms Performance: 17.818 ns/day, 1.347 hours/ns, 206.228 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6132 | 4.6132 | 4.6132 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017665 | 0.017665 | 0.017665 | 0.0 | 0.36 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.16796 | 0.16796 | 0.16796 | 0.0 | 3.46 Other | | 0.05014 | | | 1.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.373891971289, Press = -2.10958839902241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17669.327 -17669.327 -17744.516 -17744.516 290.98842 290.98842 31720.848 31720.848 253.81899 253.81899 55000 -17670.389 -17670.389 -17746.598 -17746.598 294.93683 294.93683 31709.189 31709.189 1622.4352 1622.4352 Loop time of 4.68545 on 1 procs for 1000 steps with 2000 atoms Performance: 18.440 ns/day, 1.302 hours/ns, 213.427 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4092 | 4.4092 | 4.4092 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088026 | 0.088026 | 0.088026 | 0.0 | 1.88 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17835 | 0.17835 | 0.17835 | 0.0 | 3.81 Other | | 0.009877 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.353035365947, Press = -1.19993673376958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17670.389 -17670.389 -17746.598 -17746.598 294.93683 294.93683 31709.189 31709.189 1622.4352 1622.4352 56000 -17668.579 -17668.579 -17746.25 -17746.25 300.59424 300.59424 31713.051 31713.051 1276.9014 1276.9014 Loop time of 4.83409 on 1 procs for 1000 steps with 2000 atoms Performance: 17.873 ns/day, 1.343 hours/ns, 206.864 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5483 | 4.5483 | 4.5483 | 0.0 | 94.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017995 | 0.017995 | 0.017995 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23782 | 0.23782 | 0.23782 | 0.0 | 4.92 Other | | 0.02999 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.361458628496, Press = -0.924369077740708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17668.579 -17668.579 -17746.25 -17746.25 300.59424 300.59424 31713.051 31713.051 1276.9014 1276.9014 57000 -17667.416 -17667.416 -17746.525 -17746.525 306.15885 306.15885 31722.636 31722.636 597.00324 597.00324 Loop time of 4.84061 on 1 procs for 1000 steps with 2000 atoms Performance: 17.849 ns/day, 1.345 hours/ns, 206.586 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5526 | 4.5526 | 4.5526 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038103 | 0.038103 | 0.038103 | 0.0 | 0.79 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22991 | 0.22991 | 0.22991 | 0.0 | 4.75 Other | | 0.01996 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.378943642756, Press = -0.921656836144615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17667.416 -17667.416 -17746.525 -17746.525 306.15885 306.15885 31722.636 31722.636 597.00324 597.00324 58000 -17671.913 -17671.913 -17745.86 -17745.86 286.18122 286.18122 31715.751 31715.751 674.35248 674.35248 Loop time of 4.76337 on 1 procs for 1000 steps with 2000 atoms Performance: 18.138 ns/day, 1.323 hours/ns, 209.935 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4665 | 4.4665 | 4.4665 | 0.0 | 93.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017853 | 0.017853 | 0.017853 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2491 | 0.2491 | 0.2491 | 0.0 | 5.23 Other | | 0.02989 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.396211767816, Press = -0.845845118399777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17671.913 -17671.913 -17745.86 -17745.86 286.18122 286.18122 31715.751 31715.751 674.35248 674.35248 59000 -17668.242 -17668.242 -17745.118 -17745.118 297.51998 297.51998 31727.817 31727.817 -298.94192 -298.94192 Loop time of 4.36245 on 1 procs for 1000 steps with 2000 atoms Performance: 19.805 ns/day, 1.212 hours/ns, 229.229 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0897 | 4.0897 | 4.0897 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03773 | 0.03773 | 0.03773 | 0.0 | 0.86 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22519 | 0.22519 | 0.22519 | 0.0 | 5.16 Other | | 0.009835 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.378071569832, Press = -1.59238430558129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17668.242 -17668.242 -17745.118 -17745.118 297.51998 297.51998 31727.817 31727.817 -298.94192 -298.94192 60000 -17670.434 -17670.434 -17745.562 -17745.562 290.75606 290.75606 31705.536 31705.536 2214.33 2214.33 Loop time of 4.62705 on 1 procs for 1000 steps with 2000 atoms Performance: 18.673 ns/day, 1.285 hours/ns, 216.120 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.361 | 4.361 | 4.361 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07621 | 0.07621 | 0.07621 | 0.0 | 1.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1799 | 0.1799 | 0.1799 | 0.0 | 3.89 Other | | 0.009929 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.35343252985, Press = -1.34326768905982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17670.434 -17670.434 -17745.562 -17745.562 290.75606 290.75606 31705.536 31705.536 2214.33 2214.33 61000 -17670.626 -17670.626 -17747.682 -17747.682 298.21232 298.21232 31706.977 31706.977 2260.3023 2260.3023 Loop time of 4.89111 on 1 procs for 1000 steps with 2000 atoms Performance: 17.665 ns/day, 1.359 hours/ns, 204.453 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6861 | 4.6861 | 4.6861 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01787 | 0.01787 | 0.01787 | 0.0 | 0.37 Output | 0.02007 | 0.02007 | 0.02007 | 0.0 | 0.41 Modify | 0.13713 | 0.13713 | 0.13713 | 0.0 | 2.80 Other | | 0.02993 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.391991147789, Press = -1.07195260471982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17670.626 -17670.626 -17747.682 -17747.682 298.21232 298.21232 31706.977 31706.977 2260.3023 2260.3023 62000 -17670.454 -17670.454 -17748.076 -17748.076 300.40255 300.40255 31692.355 31692.355 3832.9162 3832.9162 Loop time of 4.85076 on 1 procs for 1000 steps with 2000 atoms Performance: 17.812 ns/day, 1.347 hours/ns, 206.153 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5941 | 4.5941 | 4.5941 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038121 | 0.038121 | 0.038121 | 0.0 | 0.79 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20835 | 0.20835 | 0.20835 | 0.0 | 4.30 Other | | 0.01016 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.418053990876, Press = -0.561550824619235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17670.454 -17670.454 -17748.076 -17748.076 300.40255 300.40255 31692.355 31692.355 3832.9162 3832.9162 63000 -17669.927 -17669.927 -17744.632 -17744.632 289.11768 289.11768 31723.296 31723.296 257.65593 257.65593 Loop time of 4.56604 on 1 procs for 1000 steps with 2000 atoms Performance: 18.922 ns/day, 1.268 hours/ns, 219.008 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3882 | 4.3882 | 4.3882 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057988 | 0.057988 | 0.057988 | 0.0 | 1.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1098 | 0.1098 | 0.1098 | 0.0 | 2.40 Other | | 0.01002 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.450106618674, Press = 0.0571591474312442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17669.927 -17669.927 -17744.632 -17744.632 289.11768 289.11768 31723.296 31723.296 257.65593 257.65593 64000 -17668.38 -17668.38 -17744.942 -17744.942 296.30518 296.30518 31731.898 31731.898 -377.3102 -377.3102 Loop time of 4.6676 on 1 procs for 1000 steps with 2000 atoms Performance: 18.511 ns/day, 1.297 hours/ns, 214.243 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3217 | 4.3217 | 4.3217 | 0.0 | 92.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037911 | 0.037911 | 0.037911 | 0.0 | 0.81 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27783 | 0.27783 | 0.27783 | 0.0 | 5.95 Other | | 0.03009 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.443757479502, Press = 0.488428657509709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17668.38 -17668.38 -17744.942 -17744.942 296.30518 296.30518 31731.898 31731.898 -377.3102 -377.3102 65000 -17670.916 -17670.916 -17745.544 -17745.544 288.81718 288.81718 31751.507 31751.507 -2858.3633 -2858.3633 Loop time of 4.7753 on 1 procs for 1000 steps with 2000 atoms Performance: 18.093 ns/day, 1.326 hours/ns, 209.411 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5379 | 4.5379 | 4.5379 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018121 | 0.018121 | 0.018121 | 0.0 | 0.38 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18929 | 0.18929 | 0.18929 | 0.0 | 3.96 Other | | 0.02992 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.399446380589, Press = -0.465116968522836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17670.916 -17670.916 -17745.544 -17745.544 288.81718 288.81718 31751.507 31751.507 -2858.3633 -2858.3633 66000 -17670.548 -17670.548 -17746.111 -17746.111 292.43368 292.43368 31725.041 31725.041 344.06594 344.06594 Loop time of 4.56515 on 1 procs for 1000 steps with 2000 atoms Performance: 18.926 ns/day, 1.268 hours/ns, 219.051 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2983 | 4.2983 | 4.2983 | 0.0 | 94.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038179 | 0.038179 | 0.038179 | 0.0 | 0.84 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.21872 | 0.21872 | 0.21872 | 0.0 | 4.79 Other | | 0.009913 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.372274633063, Press = -1.10889134261386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17670.548 -17670.548 -17746.111 -17746.111 292.43368 292.43368 31725.041 31725.041 344.06594 344.06594 67000 -17667.2 -17667.2 -17744.12 -17744.12 297.68849 297.68849 31702.47 31702.47 2257.8115 2257.8115 Loop time of 4.89908 on 1 procs for 1000 steps with 2000 atoms Performance: 17.636 ns/day, 1.361 hours/ns, 204.120 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5738 | 4.5738 | 4.5738 | 0.0 | 93.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04758 | 0.04758 | 0.04758 | 0.0 | 0.97 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26783 | 0.26783 | 0.26783 | 0.0 | 5.47 Other | | 0.00982 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.352840040806, Press = -1.00674284914396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17667.2 -17667.2 -17744.12 -17744.12 297.68849 297.68849 31702.47 31702.47 2257.8115 2257.8115 68000 -17670.983 -17670.983 -17746.14 -17746.14 290.86376 290.86376 31704.184 31704.184 2663.5989 2663.5989 Loop time of 4.55172 on 1 procs for 1000 steps with 2000 atoms Performance: 18.982 ns/day, 1.264 hours/ns, 219.697 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2913 | 4.2913 | 4.2913 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021578 | 0.021578 | 0.021578 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18899 | 0.18899 | 0.18899 | 0.0 | 4.15 Other | | 0.04988 | | | 1.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.382175652035, Press = -0.884946510081596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17670.983 -17670.983 -17746.14 -17746.14 290.86376 290.86376 31704.184 31704.184 2663.5989 2663.5989 69000 -17666.721 -17666.721 -17744.518 -17744.518 301.08235 301.08235 31708.718 31708.718 1936.9844 1936.9844 Loop time of 3.76712 on 1 procs for 1000 steps with 2000 atoms Performance: 22.935 ns/day, 1.046 hours/ns, 265.455 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5543 | 3.5543 | 3.5543 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057807 | 0.057807 | 0.057807 | 0.0 | 1.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14526 | 0.14526 | 0.14526 | 0.0 | 3.86 Other | | 0.009741 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.405284757997, Press = -0.0441662370529678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17666.721 -17666.721 -17744.518 -17744.518 301.08235 301.08235 31708.718 31708.718 1936.9844 1936.9844 70000 -17670.674 -17670.674 -17745.301 -17745.301 288.8154 288.8154 31731.391 31731.391 -499.34627 -499.34627 Loop time of 4.78483 on 1 procs for 1000 steps with 2000 atoms Performance: 18.057 ns/day, 1.329 hours/ns, 208.994 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5383 | 4.5383 | 4.5383 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027858 | 0.027858 | 0.027858 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18872 | 0.18872 | 0.18872 | 0.0 | 3.94 Other | | 0.02992 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.409222199656, Press = -0.0720538535693405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17670.674 -17670.674 -17745.301 -17745.301 288.8154 288.8154 31731.391 31731.391 -499.34627 -499.34627 71000 -17669.147 -17669.147 -17744.234 -17744.234 290.59507 290.59507 31742.838 31742.838 -2065.9267 -2065.9267 Loop time of 4.57984 on 1 procs for 1000 steps with 2000 atoms Performance: 18.865 ns/day, 1.272 hours/ns, 218.348 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3329 | 4.3329 | 4.3329 | 0.0 | 94.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037996 | 0.037996 | 0.037996 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17884 | 0.17884 | 0.17884 | 0.0 | 3.90 Other | | 0.03003 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.398263242577, Press = -0.755950046513966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17669.147 -17669.147 -17744.234 -17744.234 290.59507 290.59507 31742.838 31742.838 -2065.9267 -2065.9267 72000 -17670.008 -17670.008 -17744.826 -17744.826 289.55367 289.55367 31796.053 31796.053 -7815.3973 -7815.3973 Loop time of 4.66642 on 1 procs for 1000 steps with 2000 atoms Performance: 18.515 ns/day, 1.296 hours/ns, 214.297 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4319 | 4.4319 | 4.4319 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077731 | 0.077731 | 0.077731 | 0.0 | 1.67 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14689 | 0.14689 | 0.14689 | 0.0 | 3.15 Other | | 0.009885 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.396799427971, Press = -1.14238741418763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17670.008 -17670.008 -17744.826 -17744.826 289.55367 289.55367 31796.053 31796.053 -7815.3973 -7815.3973 73000 -17666.644 -17666.644 -17741.647 -17741.647 290.26682 290.26682 31740.034 31740.034 -1567.7134 -1567.7134 Loop time of 4.41998 on 1 procs for 1000 steps with 2000 atoms Performance: 19.548 ns/day, 1.228 hours/ns, 226.246 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2061 | 4.2061 | 4.2061 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037864 | 0.037864 | 0.037864 | 0.0 | 0.86 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16627 | 0.16627 | 0.16627 | 0.0 | 3.76 Other | | 0.009758 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.425035582333, Press = -1.31477780355486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17666.644 -17666.644 -17741.647 -17741.647 290.26682 290.26682 31740.034 31740.034 -1567.7134 -1567.7134 74000 -17670.082 -17670.082 -17744.389 -17744.389 287.5761 287.5761 31719.474 31719.474 318.5022 318.5022 Loop time of 4.35158 on 1 procs for 1000 steps with 2000 atoms Performance: 19.855 ns/day, 1.209 hours/ns, 229.801 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1159 | 4.1159 | 4.1159 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057981 | 0.057981 | 0.057981 | 0.0 | 1.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16764 | 0.16764 | 0.16764 | 0.0 | 3.85 Other | | 0.01002 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.424944304151, Press = -1.16475012012285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17670.082 -17670.082 -17744.389 -17744.389 287.5761 287.5761 31719.474 31719.474 318.5022 318.5022 75000 -17670.035 -17670.035 -17747.562 -17747.562 300.03844 300.03844 31723.099 31723.099 577.04644 577.04644 Loop time of 4.81522 on 1 procs for 1000 steps with 2000 atoms Performance: 17.943 ns/day, 1.338 hours/ns, 207.675 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5789 | 4.5789 | 4.5789 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037861 | 0.037861 | 0.037861 | 0.0 | 0.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18853 | 0.18853 | 0.18853 | 0.0 | 3.92 Other | | 0.009928 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.43596490485, Press = -0.910225663619504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17670.035 -17670.035 -17747.562 -17747.562 300.03844 300.03844 31723.099 31723.099 577.04644 577.04644 76000 -17669.666 -17669.666 -17744.791 -17744.791 290.74026 290.74026 31705.009 31705.009 2104.5375 2104.5375 Loop time of 4.42804 on 1 procs for 1000 steps with 2000 atoms Performance: 19.512 ns/day, 1.230 hours/ns, 225.834 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.163 | 4.163 | 4.163 | 0.0 | 94.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057875 | 0.057875 | 0.057875 | 0.0 | 1.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19738 | 0.19738 | 0.19738 | 0.0 | 4.46 Other | | 0.009799 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.421296480925, Press = 0.0212007341931251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17669.666 -17669.666 -17744.791 -17744.791 290.74026 290.74026 31705.009 31705.009 2104.5375 2104.5375 77000 -17671.782 -17671.782 -17747.693 -17747.693 293.78339 293.78339 31708.034 31708.034 1880.0137 1880.0137 Loop time of 4.25826 on 1 procs for 1000 steps with 2000 atoms Performance: 20.290 ns/day, 1.183 hours/ns, 234.838 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0634 | 4.0634 | 4.0634 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037605 | 0.037605 | 0.037605 | 0.0 | 0.88 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14735 | 0.14735 | 0.14735 | 0.0 | 3.46 Other | | 0.009832 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.415899332676, Press = 0.0608583843202099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17671.782 -17671.782 -17747.693 -17747.693 293.78339 293.78339 31708.034 31708.034 1880.0137 1880.0137 78000 -17668.353 -17668.353 -17745.169 -17745.169 297.28788 297.28788 31713.898 31713.898 1158.2667 1158.2667 Loop time of 3.99847 on 1 procs for 1000 steps with 2000 atoms Performance: 21.608 ns/day, 1.111 hours/ns, 250.096 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8224 | 3.8224 | 3.8224 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017955 | 0.017955 | 0.017955 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14816 | 0.14816 | 0.14816 | 0.0 | 3.71 Other | | 0.009883 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.428485356299, Press = 0.156540639892926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17668.353 -17668.353 -17745.169 -17745.169 297.28788 297.28788 31713.898 31713.898 1158.2667 1158.2667 79000 -17670.766 -17670.766 -17746.563 -17746.563 293.34197 293.34197 31728.067 31728.067 -288.0202 -288.0202 Loop time of 4.29428 on 1 procs for 1000 steps with 2000 atoms Performance: 20.120 ns/day, 1.193 hours/ns, 232.868 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0482 | 4.0482 | 4.0482 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057727 | 0.057727 | 0.057727 | 0.0 | 1.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17841 | 0.17841 | 0.17841 | 0.0 | 4.15 Other | | 0.009919 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.42073809774, Press = 0.494491684960896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17670.766 -17670.766 -17746.563 -17746.563 293.34197 293.34197 31728.067 31728.067 -288.0202 -288.0202 80000 -17666.735 -17666.735 -17743.479 -17743.479 297.00659 297.00659 31736.844 31736.844 -1160.8906 -1160.8906 Loop time of 4.87548 on 1 procs for 1000 steps with 2000 atoms Performance: 17.721 ns/day, 1.354 hours/ns, 205.108 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.599 | 4.599 | 4.599 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017734 | 0.017734 | 0.017734 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2288 | 0.2288 | 0.2288 | 0.0 | 4.69 Other | | 0.02988 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.447879099707, Press = 0.17156924661885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17666.735 -17666.735 -17743.479 -17743.479 297.00659 297.00659 31736.844 31736.844 -1160.8906 -1160.8906 81000 -17671.291 -17671.291 -17745.756 -17745.756 288.18499 288.18499 31722.079 31722.079 193.70261 193.70261 Loop time of 4.57709 on 1 procs for 1000 steps with 2000 atoms Performance: 18.877 ns/day, 1.271 hours/ns, 218.479 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3619 | 4.3619 | 4.3619 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037709 | 0.037709 | 0.037709 | 0.0 | 0.82 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1277 | 0.1277 | 0.1277 | 0.0 | 2.79 Other | | 0.04976 | | | 1.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.471993344278, Press = 0.00585607710227887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17671.291 -17671.291 -17745.756 -17745.756 288.18499 288.18499 31722.079 31722.079 193.70261 193.70261 82000 -17669.257 -17669.257 -17745.057 -17745.057 293.35285 293.35285 31751.374 31751.374 -3084.4184 -3084.4184 Loop time of 4.4571 on 1 procs for 1000 steps with 2000 atoms Performance: 19.385 ns/day, 1.238 hours/ns, 224.361 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2006 | 4.2006 | 4.2006 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057944 | 0.057944 | 0.057944 | 0.0 | 1.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16855 | 0.16855 | 0.16855 | 0.0 | 3.78 Other | | 0.02998 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.477604368416, Press = -0.20913340726654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17669.257 -17669.257 -17745.057 -17745.057 293.35285 293.35285 31751.374 31751.374 -3084.4184 -3084.4184 83000 -17668.619 -17668.619 -17746.777 -17746.777 302.48072 302.48072 31791.738 31791.738 -6836.7767 -6836.7767 Loop time of 3.58527 on 1 procs for 1000 steps with 2000 atoms Performance: 24.099 ns/day, 0.996 hours/ns, 278.919 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.357 | 3.357 | 3.357 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017779 | 0.017779 | 0.017779 | 0.0 | 0.50 Output | 0.013285 | 0.013285 | 0.013285 | 0.0 | 0.37 Modify | 0.18749 | 0.18749 | 0.18749 | 0.0 | 5.23 Other | | 0.009685 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.4801299492, Press = -0.0864211883954041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17668.619 -17668.619 -17746.777 -17746.777 302.48072 302.48072 31791.738 31791.738 -6836.7767 -6836.7767 84000 -17668.699 -17668.699 -17746.429 -17746.429 300.82468 300.82468 31753.535 31753.535 -3325.663 -3325.663 Loop time of 4.63558 on 1 procs for 1000 steps with 2000 atoms Performance: 18.638 ns/day, 1.288 hours/ns, 215.723 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3996 | 4.3996 | 4.3996 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037991 | 0.037991 | 0.037991 | 0.0 | 0.82 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16818 | 0.16818 | 0.16818 | 0.0 | 3.63 Other | | 0.02975 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.516484156225, Press = -0.724333237242436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17668.699 -17668.699 -17746.429 -17746.429 300.82468 300.82468 31753.535 31753.535 -3325.663 -3325.663 85000 -17668.503 -17668.503 -17746.824 -17746.824 303.10974 303.10974 31740.036 31740.036 -1348.3072 -1348.3072 Loop time of 4.51732 on 1 procs for 1000 steps with 2000 atoms Performance: 19.126 ns/day, 1.255 hours/ns, 221.370 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2013 | 4.2013 | 4.2013 | 0.0 | 93.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037794 | 0.037794 | 0.037794 | 0.0 | 0.84 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24842 | 0.24842 | 0.24842 | 0.0 | 5.50 Other | | 0.02977 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.527803598728, Press = -0.387889535255238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17668.503 -17668.503 -17746.824 -17746.824 303.10974 303.10974 31740.036 31740.036 -1348.3072 -1348.3072 86000 -17671.527 -17671.527 -17747.475 -17747.475 293.92844 293.92844 31737.473 31737.473 -1343.3805 -1343.3805 Loop time of 5.06998 on 1 procs for 1000 steps with 2000 atoms Performance: 17.041 ns/day, 1.408 hours/ns, 197.239 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7841 | 4.7841 | 4.7841 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08791 | 0.08791 | 0.08791 | 0.0 | 1.73 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18799 | 0.18799 | 0.18799 | 0.0 | 3.71 Other | | 0.009908 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.523725432628, Press = -0.350931860478662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17671.527 -17671.527 -17747.475 -17747.475 293.92844 293.92844 31737.473 31737.473 -1343.3805 -1343.3805 87000 -17668.729 -17668.729 -17743.628 -17743.628 289.86795 289.86795 31779.277 31779.277 -5550.8552 -5550.8552 Loop time of 4.80747 on 1 procs for 1000 steps with 2000 atoms Performance: 17.972 ns/day, 1.335 hours/ns, 208.010 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5309 | 4.5309 | 4.5309 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057948 | 0.057948 | 0.057948 | 0.0 | 1.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.18864 | 0.18864 | 0.18864 | 0.0 | 3.92 Other | | 0.02995 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.504527166794, Press = -0.834320277871873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17668.729 -17668.729 -17743.628 -17743.628 289.86795 289.86795 31779.277 31779.277 -5550.8552 -5550.8552 88000 -17671.68 -17671.68 -17746.291 -17746.291 288.75317 288.75317 31741.206 31741.206 -2078.1344 -2078.1344 Loop time of 4.49998 on 1 procs for 1000 steps with 2000 atoms Performance: 19.200 ns/day, 1.250 hours/ns, 222.223 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1848 | 4.1848 | 4.1848 | 0.0 | 93.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05789 | 0.05789 | 0.05789 | 0.0 | 1.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20734 | 0.20734 | 0.20734 | 0.0 | 4.61 Other | | 0.04992 | | | 1.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.46813888387, Press = -0.48540857504847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17671.68 -17671.68 -17746.291 -17746.291 288.75317 288.75317 31741.206 31741.206 -2078.1344 -2078.1344 89000 -17671.89 -17671.89 -17746.546 -17746.546 288.9255 288.9255 31721.114 31721.114 535.52464 535.52464 Loop time of 4.54479 on 1 procs for 1000 steps with 2000 atoms Performance: 19.011 ns/day, 1.262 hours/ns, 220.032 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2586 | 4.2586 | 4.2586 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068234 | 0.068234 | 0.068234 | 0.0 | 1.50 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18777 | 0.18777 | 0.18777 | 0.0 | 4.13 Other | | 0.03017 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.459390639343, Press = -0.637364508948301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17671.89 -17671.89 -17746.546 -17746.546 288.9255 288.9255 31721.114 31721.114 535.52464 535.52464 90000 -17668.31 -17668.31 -17744.761 -17744.761 295.87511 295.87511 31717.774 31717.774 510.69997 510.69997 Loop time of 4.50738 on 1 procs for 1000 steps with 2000 atoms Performance: 19.169 ns/day, 1.252 hours/ns, 221.858 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3215 | 4.3215 | 4.3215 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01782 | 0.01782 | 0.01782 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13804 | 0.13804 | 0.13804 | 0.0 | 3.06 Other | | 0.02999 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.43692715029, Press = -0.356867289806385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17668.31 -17668.31 -17744.761 -17744.761 295.87511 295.87511 31717.774 31717.774 510.69997 510.69997 91000 -17670.138 -17670.138 -17748.01 -17748.01 301.37239 301.37239 31703.011 31703.011 2613.9505 2613.9505 Loop time of 4.82201 on 1 procs for 1000 steps with 2000 atoms Performance: 17.918 ns/day, 1.339 hours/ns, 207.382 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5969 | 4.5969 | 4.5969 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017888 | 0.017888 | 0.017888 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1974 | 0.1974 | 0.1974 | 0.0 | 4.09 Other | | 0.009826 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.43395841178, Press = -0.282826282135872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17670.138 -17670.138 -17748.01 -17748.01 301.37239 301.37239 31703.011 31703.011 2613.9505 2613.9505 92000 -17667.005 -17667.005 -17743.8 -17743.8 297.20355 297.20355 31709.443 31709.443 2054.8847 2054.8847 Loop time of 4.34325 on 1 procs for 1000 steps with 2000 atoms Performance: 19.893 ns/day, 1.206 hours/ns, 230.242 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1668 | 4.1668 | 4.1668 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01788 | 0.01788 | 0.01788 | 0.0 | 0.41 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.14875 | 0.14875 | 0.14875 | 0.0 | 3.42 Other | | 0.009819 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.459399184371, Press = -0.313097846885975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17667.005 -17667.005 -17743.8 -17743.8 297.20355 297.20355 31709.443 31709.443 2054.8847 2054.8847 93000 -17672.247 -17672.247 -17747.326 -17747.326 290.56324 290.56324 31700.721 31700.721 2950.0418 2950.0418 Loop time of 4.45514 on 1 procs for 1000 steps with 2000 atoms Performance: 19.393 ns/day, 1.238 hours/ns, 224.460 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1598 | 4.1598 | 4.1598 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017557 | 0.017557 | 0.017557 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24787 | 0.24787 | 0.24787 | 0.0 | 5.56 Other | | 0.02985 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.469756727289, Press = 0.433192329917876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17672.247 -17672.247 -17747.326 -17747.326 290.56324 290.56324 31700.721 31700.721 2950.0418 2950.0418 94000 -17669.817 -17669.817 -17744.246 -17744.246 288.0477 288.0477 31703.081 31703.081 1922.0533 1922.0533 Loop time of 4.37501 on 1 procs for 1000 steps with 2000 atoms Performance: 19.749 ns/day, 1.215 hours/ns, 228.571 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1397 | 4.1397 | 4.1397 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057812 | 0.057812 | 0.057812 | 0.0 | 1.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16658 | 0.16658 | 0.16658 | 0.0 | 3.81 Other | | 0.01089 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.462017746772, Press = 0.80716106447037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17669.817 -17669.817 -17744.246 -17744.246 288.0477 288.0477 31703.081 31703.081 1922.0533 1922.0533 95000 -17670.689 -17670.689 -17744.858 -17744.858 287.0449 287.0449 31741.195 31741.195 -2016.8346 -2016.8346 Loop time of 4.30712 on 1 procs for 1000 steps with 2000 atoms Performance: 20.060 ns/day, 1.196 hours/ns, 232.174 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0222 | 4.0222 | 4.0222 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057933 | 0.057933 | 0.057933 | 0.0 | 1.35 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.217 | 0.217 | 0.217 | 0.0 | 5.04 Other | | 0.01 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.471124573308, Press = 0.125915701611622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17670.689 -17670.689 -17744.858 -17744.858 287.0449 287.0449 31741.195 31741.195 -2016.8346 -2016.8346 96000 -17671.389 -17671.389 -17747.628 -17747.628 295.05378 295.05378 31752.823 31752.823 -3121.0103 -3121.0103 Loop time of 4.46296 on 1 procs for 1000 steps with 2000 atoms Performance: 19.359 ns/day, 1.240 hours/ns, 224.066 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2205 | 4.2205 | 4.2205 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038497 | 0.038497 | 0.038497 | 0.0 | 0.86 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1721 | 0.1721 | 0.1721 | 0.0 | 3.86 Other | | 0.03187 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.487505403748, Press = -0.217772005594172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17671.389 -17671.389 -17747.628 -17747.628 295.05378 295.05378 31752.823 31752.823 -3121.0103 -3121.0103 97000 -17666.071 -17666.071 -17743.06 -17743.06 297.95454 297.95454 31731.362 31731.362 -706.86528 -706.86528 Loop time of 4.25295 on 1 procs for 1000 steps with 2000 atoms Performance: 20.315 ns/day, 1.181 hours/ns, 235.131 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9776 | 3.9776 | 3.9776 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077857 | 0.077857 | 0.077857 | 0.0 | 1.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18769 | 0.18769 | 0.18769 | 0.0 | 4.41 Other | | 0.009732 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.506017094549, Press = -0.327832168824483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17666.071 -17666.071 -17743.06 -17743.06 297.95454 297.95454 31731.362 31731.362 -706.86528 -706.86528 98000 -17670.234 -17670.234 -17744.764 -17744.764 288.43586 288.43586 31709.182 31709.182 1915.522 1915.522 Loop time of 4.13804 on 1 procs for 1000 steps with 2000 atoms Performance: 20.879 ns/day, 1.149 hours/ns, 241.660 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8931 | 3.8931 | 3.8931 | 0.0 | 94.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03765 | 0.03765 | 0.03765 | 0.0 | 0.91 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19754 | 0.19754 | 0.19754 | 0.0 | 4.77 Other | | 0.009688 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.513707852212, Press = -0.242441229132182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17670.234 -17670.234 -17744.764 -17744.764 288.43586 288.43586 31709.182 31709.182 1915.522 1915.522 99000 -17667.865 -17667.865 -17745.186 -17745.186 299.24278 299.24278 31729.391 31729.391 -309.60174 -309.60174 Loop time of 4.24479 on 1 procs for 1000 steps with 2000 atoms Performance: 20.354 ns/day, 1.179 hours/ns, 235.583 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9395 | 3.9395 | 3.9395 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037537 | 0.037537 | 0.037537 | 0.0 | 0.88 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22784 | 0.22784 | 0.22784 | 0.0 | 5.37 Other | | 0.0399 | | | 0.94 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.531310237353, Press = -0.357034048377392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17667.865 -17667.865 -17745.186 -17745.186 299.24278 299.24278 31729.391 31729.391 -309.60174 -309.60174 100000 -17672.076 -17672.076 -17746.631 -17746.631 288.53426 288.53426 31748.116 31748.116 -2082.1055 -2082.1055 Loop time of 4.16614 on 1 procs for 1000 steps with 2000 atoms Performance: 20.739 ns/day, 1.157 hours/ns, 240.030 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9203 | 3.9203 | 3.9203 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047898 | 0.047898 | 0.047898 | 0.0 | 1.15 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.18811 | 0.18811 | 0.18811 | 0.0 | 4.52 Other | | 0.009777 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.502284019277, Press = -0.0685978694810647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17672.076 -17672.076 -17746.631 -17746.631 288.53426 288.53426 31748.116 31748.116 -2082.1055 -2082.1055 101000 -17669.544 -17669.544 -17745.754 -17745.754 294.94088 294.94088 31747.007 31747.007 -2034.8905 -2034.8905 Loop time of 4.28985 on 1 procs for 1000 steps with 2000 atoms Performance: 20.141 ns/day, 1.192 hours/ns, 233.108 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0771 | 4.0771 | 4.0771 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037913 | 0.037913 | 0.037913 | 0.0 | 0.88 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14484 | 0.14484 | 0.14484 | 0.0 | 3.38 Other | | 0.02999 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.496756963386, Press = -0.0512084241901189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17669.544 -17669.544 -17745.754 -17745.754 294.94088 294.94088 31747.007 31747.007 -2034.8905 -2034.8905 102000 -17666.053 -17666.053 -17742.997 -17742.997 297.78184 297.78184 31748.478 31748.478 -2161.539 -2161.539 Loop time of 3.95779 on 1 procs for 1000 steps with 2000 atoms Performance: 21.830 ns/day, 1.099 hours/ns, 252.666 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.724 | 3.724 | 3.724 | 0.0 | 94.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017565 | 0.017565 | 0.017565 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20657 | 0.20657 | 0.20657 | 0.0 | 5.22 Other | | 0.009613 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.507712892766, Press = -0.172941687174065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17666.053 -17666.053 -17742.997 -17742.997 297.78184 297.78184 31748.478 31748.478 -2161.539 -2161.539 103000 -17670.681 -17670.681 -17745.36 -17745.36 289.01385 289.01385 31733.766 31733.766 -808.22761 -808.22761 Loop time of 4.3265 on 1 procs for 1000 steps with 2000 atoms Performance: 19.970 ns/day, 1.202 hours/ns, 231.134 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1505 | 4.1505 | 4.1505 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018082 | 0.018082 | 0.018082 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14807 | 0.14807 | 0.14807 | 0.0 | 3.42 Other | | 0.009782 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.522495485481, Press = -0.513705265829343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17670.681 -17670.681 -17745.36 -17745.36 289.01385 289.01385 31733.766 31733.766 -808.22761 -808.22761 104000 -17666.612 -17666.612 -17744.074 -17744.074 299.78649 299.78649 31721.391 31721.391 551.68141 551.68141 Loop time of 4.39785 on 1 procs for 1000 steps with 2000 atoms Performance: 19.646 ns/day, 1.222 hours/ns, 227.384 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1925 | 4.1925 | 4.1925 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017966 | 0.017966 | 0.017966 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17748 | 0.17748 | 0.17748 | 0.0 | 4.04 Other | | 0.009889 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.542535130576, Press = -0.635789581450559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17666.612 -17666.612 -17744.074 -17744.074 299.78649 299.78649 31721.391 31721.391 551.68141 551.68141 105000 -17671.205 -17671.205 -17745.338 -17745.338 286.90173 286.90173 31699.37 31699.37 2619.8521 2619.8521 Loop time of 4.63351 on 1 procs for 1000 steps with 2000 atoms Performance: 18.647 ns/day, 1.287 hours/ns, 215.819 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3875 | 4.3875 | 4.3875 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058829 | 0.058829 | 0.058829 | 0.0 | 1.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15727 | 0.15727 | 0.15727 | 0.0 | 3.39 Other | | 0.02989 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.542257806277, Press = -0.581595695376213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17671.205 -17671.205 -17745.338 -17745.338 286.90173 286.90173 31699.37 31699.37 2619.8521 2619.8521 106000 -17667.63 -17667.63 -17743.399 -17743.399 293.23327 293.23327 31704.196 31704.196 2125.5417 2125.5417 Loop time of 4.57974 on 1 procs for 1000 steps with 2000 atoms Performance: 18.866 ns/day, 1.272 hours/ns, 218.353 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3031 | 4.3031 | 4.3031 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037838 | 0.037838 | 0.037838 | 0.0 | 0.83 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22886 | 0.22886 | 0.22886 | 0.0 | 5.00 Other | | 0.009881 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.535803032998, Press = -0.188130330683306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17667.63 -17667.63 -17743.399 -17743.399 293.23327 293.23327 31704.196 31704.196 2125.5417 2125.5417 107000 -17670.938 -17670.938 -17745.825 -17745.825 289.8175 289.8175 31706.518 31706.518 1894.1311 1894.1311 Loop time of 4.31612 on 1 procs for 1000 steps with 2000 atoms Performance: 20.018 ns/day, 1.199 hours/ns, 231.689 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1184 | 4.1184 | 4.1184 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037734 | 0.037734 | 0.037734 | 0.0 | 0.87 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15018 | 0.15018 | 0.15018 | 0.0 | 3.48 Other | | 0.009795 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.512472838219, Press = 0.189678916118782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17670.938 -17670.938 -17745.825 -17745.825 289.8175 289.8175 31706.518 31706.518 1894.1311 1894.1311 108000 -17670.961 -17670.961 -17745.498 -17745.498 288.46804 288.46804 31711.47 31711.47 1115.8553 1115.8553 Loop time of 4.51929 on 1 procs for 1000 steps with 2000 atoms Performance: 19.118 ns/day, 1.255 hours/ns, 221.273 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2232 | 4.2232 | 4.2232 | 0.0 | 93.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037827 | 0.037827 | 0.037827 | 0.0 | 0.84 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24844 | 0.24844 | 0.24844 | 0.0 | 5.50 Other | | 0.00984 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.502973126018, Press = 0.226891128998456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17670.961 -17670.961 -17745.498 -17745.498 288.46804 288.46804 31711.47 31711.47 1115.8553 1115.8553 109000 -17667.545 -17667.545 -17744.094 -17744.094 296.25145 296.25145 31733.12 31733.12 -698.42389 -698.42389 Loop time of 4.50887 on 1 procs for 1000 steps with 2000 atoms Performance: 19.162 ns/day, 1.252 hours/ns, 221.785 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2727 | 4.2727 | 4.2727 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037739 | 0.037739 | 0.037739 | 0.0 | 0.84 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18857 | 0.18857 | 0.18857 | 0.0 | 4.18 Other | | 0.009869 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.486803872634, Press = -0.137352924855645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17667.545 -17667.545 -17744.094 -17744.094 296.25145 296.25145 31733.12 31733.12 -698.42389 -698.42389 110000 -17669.449 -17669.449 -17746.509 -17746.509 298.2312 298.2312 31724.209 31724.209 -29.75933 -29.75933 Loop time of 4.18647 on 1 procs for 1000 steps with 2000 atoms Performance: 20.638 ns/day, 1.163 hours/ns, 238.865 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9717 | 3.9717 | 3.9717 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037743 | 0.037743 | 0.037743 | 0.0 | 0.90 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14728 | 0.14728 | 0.14728 | 0.0 | 3.52 Other | | 0.02974 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.488813161662, Press = -0.488073248285946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17669.449 -17669.449 -17746.509 -17746.509 298.2312 298.2312 31724.209 31724.209 -29.75933 -29.75933 111000 -17670.774 -17670.774 -17745.867 -17745.867 290.61483 290.61483 31695.108 31695.108 3191.3482 3191.3482 Loop time of 4.06936 on 1 procs for 1000 steps with 2000 atoms Performance: 21.232 ns/day, 1.130 hours/ns, 245.739 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8348 | 3.8348 | 3.8348 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057761 | 0.057761 | 0.057761 | 0.0 | 1.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16699 | 0.16699 | 0.16699 | 0.0 | 4.10 Other | | 0.009746 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.507262903694, Press = -0.589643388363723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17670.774 -17670.774 -17745.867 -17745.867 290.61483 290.61483 31695.108 31695.108 3191.3482 3191.3482 112000 -17670.082 -17670.082 -17745.511 -17745.511 291.91841 291.91841 31702.066 31702.066 1942.1971 1942.1971 Loop time of 3.97812 on 1 procs for 1000 steps with 2000 atoms Performance: 21.719 ns/day, 1.105 hours/ns, 251.375 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7307 | 3.7307 | 3.7307 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037818 | 0.037818 | 0.037818 | 0.0 | 0.95 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1996 | 0.1996 | 0.1996 | 0.0 | 5.02 Other | | 0.009996 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.520435812098, Press = -0.236280180804087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17670.082 -17670.082 -17745.511 -17745.511 291.91841 291.91841 31702.066 31702.066 1942.1971 1942.1971 113000 -17672.26 -17672.26 -17748.205 -17748.205 293.91379 293.91379 31744.298 31744.298 -1848.3156 -1848.3156 Loop time of 4.1464 on 1 procs for 1000 steps with 2000 atoms Performance: 20.837 ns/day, 1.152 hours/ns, 241.173 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9117 | 3.9117 | 3.9117 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057586 | 0.057586 | 0.057586 | 0.0 | 1.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16741 | 0.16741 | 0.16741 | 0.0 | 4.04 Other | | 0.009654 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.529907750698, Press = 0.152140368702969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17672.26 -17672.26 -17748.205 -17748.205 293.91379 293.91379 31744.298 31744.298 -1848.3156 -1848.3156 114000 -17668.007 -17668.007 -17744.404 -17744.404 295.6652 295.6652 31731.969 31731.969 -1140.09 -1140.09 Loop time of 4.36563 on 1 procs for 1000 steps with 2000 atoms Performance: 19.791 ns/day, 1.213 hours/ns, 229.062 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1091 | 4.1091 | 4.1091 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017793 | 0.017793 | 0.017793 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22877 | 0.22877 | 0.22877 | 0.0 | 5.24 Other | | 0.009925 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.53286833674, Press = 0.00325188399838497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17668.007 -17668.007 -17744.404 -17744.404 295.6652 295.6652 31731.969 31731.969 -1140.09 -1140.09 115000 -17666.425 -17666.425 -17743.943 -17743.943 300.00256 300.00256 31749.039 31749.039 -2712.1501 -2712.1501 Loop time of 4.17213 on 1 procs for 1000 steps with 2000 atoms Performance: 20.709 ns/day, 1.159 hours/ns, 239.686 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9563 | 3.9563 | 3.9563 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017872 | 0.017872 | 0.017872 | 0.0 | 0.43 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14816 | 0.14816 | 0.14816 | 0.0 | 3.55 Other | | 0.0498 | | | 1.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.525342543615, Press = -0.246837957566236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17666.425 -17666.425 -17743.943 -17743.943 300.00256 300.00256 31749.039 31749.039 -2712.1501 -2712.1501 116000 -17670.399 -17670.399 -17746.109 -17746.109 293.0036 293.0036 31782.206 31782.206 -6303.7358 -6303.7358 Loop time of 4.27935 on 1 procs for 1000 steps with 2000 atoms Performance: 20.190 ns/day, 1.189 hours/ns, 233.680 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0047 | 4.0047 | 4.0047 | 0.0 | 93.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057841 | 0.057841 | 0.057841 | 0.0 | 1.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20704 | 0.20704 | 0.20704 | 0.0 | 4.84 Other | | 0.009698 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.545176332677, Press = -0.41366094148137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17670.399 -17670.399 -17746.109 -17746.109 293.0036 293.0036 31782.206 31782.206 -6303.7358 -6303.7358 117000 -17669.299 -17669.299 -17745 -17745 292.96994 292.96994 31730.474 31730.474 -1032.3865 -1032.3865 Loop time of 4.36588 on 1 procs for 1000 steps with 2000 atoms Performance: 19.790 ns/day, 1.213 hours/ns, 229.049 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1294 | 4.1294 | 4.1294 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017739 | 0.017739 | 0.017739 | 0.0 | 0.41 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.20885 | 0.20885 | 0.20885 | 0.0 | 4.78 Other | | 0.009827 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.545007764035, Press = -0.183330251142507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17669.299 -17669.299 -17745 -17745 292.96994 292.96994 31730.474 31730.474 -1032.3865 -1032.3865 118000 -17673.604 -17673.604 -17746.824 -17746.824 283.36879 283.36879 31717.685 31717.685 564.63631 564.63631 Loop time of 4.25599 on 1 procs for 1000 steps with 2000 atoms Performance: 20.301 ns/day, 1.182 hours/ns, 234.963 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9823 | 3.9823 | 3.9823 | 0.0 | 93.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017443 | 0.017443 | 0.017443 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22639 | 0.22639 | 0.22639 | 0.0 | 5.32 Other | | 0.02984 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.532209690688, Press = -0.413211592871099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -17673.604 -17673.604 -17746.824 -17746.824 283.36879 283.36879 31717.685 31717.685 564.63631 564.63631 119000 -17667.959 -17667.959 -17743.32 -17743.32 291.65496 291.65496 31709.099 31709.099 1062.469 1062.469 Loop time of 4.02007 on 1 procs for 1000 steps with 2000 atoms Performance: 21.492 ns/day, 1.117 hours/ns, 248.752 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8037 | 3.8037 | 3.8037 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037954 | 0.037954 | 0.037954 | 0.0 | 0.94 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16853 | 0.16853 | 0.16853 | 0.0 | 4.19 Other | | 0.009816 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.522876213444, Press = -0.120744754645992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -17667.959 -17667.959 -17743.32 -17743.32 291.65496 291.65496 31709.099 31709.099 1062.469 1062.469 120000 -17671.19 -17671.19 -17744.044 -17744.044 281.94982 281.94982 31684.731 31684.731 3799.2835 3799.2835 Loop time of 4.31493 on 1 procs for 1000 steps with 2000 atoms Performance: 20.024 ns/day, 1.199 hours/ns, 231.754 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1288 | 4.1288 | 4.1288 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06768 | 0.06768 | 0.06768 | 0.0 | 1.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10876 | 0.10876 | 0.10876 | 0.0 | 2.52 Other | | 0.009699 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.534387872368, Press = 0.179868570282649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -17671.19 -17671.19 -17744.044 -17744.044 281.94982 281.94982 31684.731 31684.731 3799.2835 3799.2835 121000 -17667.3 -17667.3 -17745.283 -17745.283 301.8006 301.8006 31735.429 31735.429 -1442.2118 -1442.2118 Loop time of 4.55082 on 1 procs for 1000 steps with 2000 atoms Performance: 18.986 ns/day, 1.264 hours/ns, 219.741 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3318 | 4.3318 | 4.3318 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020686 | 0.020686 | 0.020686 | 0.0 | 0.45 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16847 | 0.16847 | 0.16847 | 0.0 | 3.70 Other | | 0.02984 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.555330302086, Press = 0.257380284749881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -17667.3 -17667.3 -17745.283 -17745.283 301.8006 301.8006 31735.429 31735.429 -1442.2118 -1442.2118 122000 -17667.884 -17667.884 -17744.759 -17744.759 297.51478 297.51478 31738.294 31738.294 -1469.0255 -1469.0255 Loop time of 4.53798 on 1 procs for 1000 steps with 2000 atoms Performance: 19.039 ns/day, 1.261 hours/ns, 220.362 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3031 | 4.3031 | 4.3031 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057925 | 0.057925 | 0.057925 | 0.0 | 1.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14707 | 0.14707 | 0.14707 | 0.0 | 3.24 Other | | 0.02989 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.557828869471, Press = 0.14745336851767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -17667.884 -17667.884 -17744.759 -17744.759 297.51478 297.51478 31738.294 31738.294 -1469.0255 -1469.0255 123000 -17670.198 -17670.198 -17744.75 -17744.75 288.52227 288.52227 31740.639 31740.639 -1559.4287 -1559.4287 Loop time of 4.93889 on 1 procs for 1000 steps with 2000 atoms Performance: 17.494 ns/day, 1.372 hours/ns, 202.474 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6637 | 4.6637 | 4.6637 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037756 | 0.037756 | 0.037756 | 0.0 | 0.76 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20757 | 0.20757 | 0.20757 | 0.0 | 4.20 Other | | 0.02983 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.567952546269, Press = -0.17539706846045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -17670.198 -17670.198 -17744.75 -17744.75 288.52227 288.52227 31740.639 31740.639 -1559.4287 -1559.4287 124000 -17670.899 -17670.899 -17745.309 -17745.309 287.97376 287.97376 31744.009 31744.009 -2303.8194 -2303.8194 Loop time of 4.23779 on 1 procs for 1000 steps with 2000 atoms Performance: 20.388 ns/day, 1.177 hours/ns, 235.972 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9316 | 3.9316 | 3.9316 | 0.0 | 92.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057776 | 0.057776 | 0.057776 | 0.0 | 1.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19855 | 0.19855 | 0.19855 | 0.0 | 4.69 Other | | 0.04987 | | | 1.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.546399699123, Press = -0.340851506197548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -17670.899 -17670.899 -17745.309 -17745.309 287.97376 287.97376 31744.009 31744.009 -2303.8194 -2303.8194 125000 -17671.618 -17671.618 -17746.741 -17746.741 290.73424 290.73424 31715.876 31715.876 730.79318 730.79318 Loop time of 4.30073 on 1 procs for 1000 steps with 2000 atoms Performance: 20.090 ns/day, 1.195 hours/ns, 232.519 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0471 | 4.0471 | 4.0471 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057812 | 0.057812 | 0.057812 | 0.0 | 1.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16608 | 0.16608 | 0.16608 | 0.0 | 3.86 Other | | 0.02974 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.53588739766, Press = -0.17097552857112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -17671.618 -17671.618 -17746.741 -17746.741 290.73424 290.73424 31715.876 31715.876 730.79318 730.79318 126000 -17669.312 -17669.312 -17744.456 -17744.456 290.81658 290.81658 31730.268 31730.268 -406.3742 -406.3742 Loop time of 4.42288 on 1 procs for 1000 steps with 2000 atoms Performance: 19.535 ns/day, 1.229 hours/ns, 226.097 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0871 | 4.0871 | 4.0871 | 0.0 | 92.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018165 | 0.018165 | 0.018165 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24748 | 0.24748 | 0.24748 | 0.0 | 5.60 Other | | 0.07009 | | | 1.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.507987148243, Press = -0.296461401027098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -17669.312 -17669.312 -17744.456 -17744.456 290.81658 290.81658 31730.268 31730.268 -406.3742 -406.3742 127000 -17672.684 -17672.684 -17746.996 -17746.996 287.59315 287.59315 31721.595 31721.595 468.55883 468.55883 Loop time of 4.29344 on 1 procs for 1000 steps with 2000 atoms Performance: 20.124 ns/day, 1.193 hours/ns, 232.913 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0274 | 4.0274 | 4.0274 | 0.0 | 93.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03784 | 0.03784 | 0.03784 | 0.0 | 0.88 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19837 | 0.19837 | 0.19837 | 0.0 | 4.62 Other | | 0.0298 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.502445908589, Press = 0.0596998486850226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -17672.684 -17672.684 -17746.996 -17746.996 287.59315 287.59315 31721.595 31721.595 468.55883 468.55883 128000 -17668.928 -17668.928 -17745.953 -17745.953 298.09282 298.09282 31713.167 31713.167 1482.57 1482.57 Loop time of 4.39749 on 1 procs for 1000 steps with 2000 atoms Performance: 19.648 ns/day, 1.222 hours/ns, 227.403 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1411 | 4.1411 | 4.1411 | 0.0 | 94.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017613 | 0.017613 | 0.017613 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20886 | 0.20886 | 0.20886 | 0.0 | 4.75 Other | | 0.02993 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.479910433621, Press = 0.179370336609516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -17668.928 -17668.928 -17745.953 -17745.953 298.09282 298.09282 31713.167 31713.167 1482.57 1482.57 129000 -17672.508 -17672.508 -17747.003 -17747.003 288.30206 288.30206 31716.471 31716.471 426.50514 426.50514 Loop time of 4.25033 on 1 procs for 1000 steps with 2000 atoms Performance: 20.328 ns/day, 1.181 hours/ns, 235.276 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0942 | 4.0942 | 4.0942 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017798 | 0.017798 | 0.017798 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12831 | 0.12831 | 0.12831 | 0.0 | 3.02 Other | | 0.009971 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.463954746087, Press = 0.159784923534413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -17672.508 -17672.508 -17747.003 -17747.003 288.30206 288.30206 31716.471 31716.471 426.50514 426.50514 130000 -17667.994 -17667.994 -17747.093 -17747.093 306.12015 306.12015 31736.087 31736.087 -993.6199 -993.6199 Loop time of 4.3122 on 1 procs for 1000 steps with 2000 atoms Performance: 20.036 ns/day, 1.198 hours/ns, 231.900 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0154 | 4.0154 | 4.0154 | 0.0 | 93.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057775 | 0.057775 | 0.057775 | 0.0 | 1.34 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1892 | 0.1892 | 0.1892 | 0.0 | 4.39 Other | | 0.04982 | | | 1.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.460504768069, Press = -0.173766993389195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -17667.994 -17667.994 -17747.093 -17747.093 306.12015 306.12015 31736.087 31736.087 -993.6199 -993.6199 131000 -17670.199 -17670.199 -17744.967 -17744.967 289.35905 289.35905 31719.117 31719.117 303.42571 303.42571 Loop time of 4.09314 on 1 procs for 1000 steps with 2000 atoms Performance: 21.108 ns/day, 1.137 hours/ns, 244.311 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8775 | 3.8775 | 3.8775 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037833 | 0.037833 | 0.037833 | 0.0 | 0.92 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16792 | 0.16792 | 0.16792 | 0.0 | 4.10 Other | | 0.009846 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.484793751718, Press = 0.220096462429626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -17670.199 -17670.199 -17744.967 -17744.967 289.35905 289.35905 31719.117 31719.117 303.42571 303.42571 132000 -17666.909 -17666.909 -17742.335 -17742.335 291.90637 291.90637 31715.95 31715.95 563.62654 563.62654 Loop time of 4.79257 on 1 procs for 1000 steps with 2000 atoms Performance: 18.028 ns/day, 1.331 hours/ns, 208.656 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4917 | 4.4917 | 4.4917 | 0.0 | 93.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018269 | 0.018269 | 0.018269 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2317 | 0.2317 | 0.2317 | 0.0 | 4.83 Other | | 0.05085 | | | 1.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.485101006379, Press = 0.0654592350966094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -17666.909 -17666.909 -17742.335 -17742.335 291.90637 291.90637 31715.95 31715.95 563.62654 563.62654 133000 -17670.177 -17670.177 -17745.29 -17745.29 290.69668 290.69668 31708.395 31708.395 1749.3072 1749.3072 Loop time of 4.4223 on 1 procs for 1000 steps with 2000 atoms Performance: 19.537 ns/day, 1.228 hours/ns, 226.127 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2278 | 4.2278 | 4.2278 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017559 | 0.017559 | 0.017559 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16716 | 0.16716 | 0.16716 | 0.0 | 3.78 Other | | 0.009747 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.481995902076, Press = -0.348035451014476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -17670.177 -17670.177 -17745.29 -17745.29 290.69668 290.69668 31708.395 31708.395 1749.3072 1749.3072 134000 -17674.215 -17674.215 -17748.06 -17748.06 285.78719 285.78719 31708.853 31708.853 1803.438 1803.438 Loop time of 4.33895 on 1 procs for 1000 steps with 2000 atoms Performance: 19.913 ns/day, 1.205 hours/ns, 230.470 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0422 | 4.0422 | 4.0422 | 0.0 | 93.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03773 | 0.03773 | 0.03773 | 0.0 | 0.87 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.22896 | 0.22896 | 0.22896 | 0.0 | 5.28 Other | | 0.02998 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.471755341628, Press = -0.12706199240007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -17674.215 -17674.215 -17748.06 -17748.06 285.78719 285.78719 31708.853 31708.853 1803.438 1803.438 135000 -17669.049 -17669.049 -17746.012 -17746.012 297.85594 297.85594 31723.824 31723.824 51.263325 51.263325 Loop time of 4.23113 on 1 procs for 1000 steps with 2000 atoms Performance: 20.420 ns/day, 1.175 hours/ns, 236.344 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9354 | 3.9354 | 3.9354 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037775 | 0.037775 | 0.037775 | 0.0 | 0.89 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22787 | 0.22787 | 0.22787 | 0.0 | 5.39 Other | | 0.03006 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.450629803222, Press = -0.0154530623509092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -17669.049 -17669.049 -17746.012 -17746.012 297.85594 297.85594 31723.824 31723.824 51.263325 51.263325 136000 -17672.37 -17672.37 -17747.036 -17747.036 288.96561 288.96561 31705.058 31705.058 2027.196 2027.196 Loop time of 4.23017 on 1 procs for 1000 steps with 2000 atoms Performance: 20.425 ns/day, 1.175 hours/ns, 236.397 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9947 | 3.9947 | 3.9947 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057656 | 0.057656 | 0.057656 | 0.0 | 1.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16809 | 0.16809 | 0.16809 | 0.0 | 3.97 Other | | 0.009659 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116006 ave 116006 max 116006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116006 Ave neighs/atom = 58.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.439176589656, Press = 0.0562544116930731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -17672.37 -17672.37 -17747.036 -17747.036 288.96561 288.96561 31705.058 31705.058 2027.196 2027.196 137000 -17668.269 -17668.269 -17745.417 -17745.417 298.57179 298.57179 31716.783 31716.783 348.24836 348.24836 Loop time of 4.44147 on 1 procs for 1000 steps with 2000 atoms Performance: 19.453 ns/day, 1.234 hours/ns, 225.151 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1657 | 4.1657 | 4.1657 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017647 | 0.017647 | 0.017647 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24839 | 0.24839 | 0.24839 | 0.0 | 5.59 Other | | 0.009732 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.437782378633, Press = -0.0789150650656142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -17668.269 -17668.269 -17745.417 -17745.417 298.57179 298.57179 31716.783 31716.783 348.24836 348.24836 138000 -17671.263 -17671.263 -17747.287 -17747.287 294.2222 294.2222 31745.818 31745.818 -2562.3576 -2562.3576 Loop time of 4.58746 on 1 procs for 1000 steps with 2000 atoms Performance: 18.834 ns/day, 1.274 hours/ns, 217.985 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3316 | 4.3316 | 4.3316 | 0.0 | 94.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057692 | 0.057692 | 0.057692 | 0.0 | 1.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1883 | 0.1883 | 0.1883 | 0.0 | 4.10 Other | | 0.009876 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.442908712416, Press = -0.0680030520216769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -17671.263 -17671.263 -17747.287 -17747.287 294.2222 294.2222 31745.818 31745.818 -2562.3576 -2562.3576 139000 -17669.092 -17669.092 -17745.177 -17745.177 294.45592 294.45592 31756.671 31756.671 -3267.3109 -3267.3109 Loop time of 4.04593 on 1 procs for 1000 steps with 2000 atoms Performance: 21.355 ns/day, 1.124 hours/ns, 247.162 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8314 | 3.8314 | 3.8314 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017659 | 0.017659 | 0.017659 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16715 | 0.16715 | 0.16715 | 0.0 | 4.13 Other | | 0.02974 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.442406497669, Press = -0.425841155627185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -17669.092 -17669.092 -17745.177 -17745.177 294.45592 294.45592 31756.671 31756.671 -3267.3109 -3267.3109 140000 -17670.532 -17670.532 -17745.826 -17745.826 291.39314 291.39314 31759.68 31759.68 -3526.0352 -3526.0352 Loop time of 4.01598 on 1 procs for 1000 steps with 2000 atoms Performance: 21.514 ns/day, 1.116 hours/ns, 249.005 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8304 | 3.8304 | 3.8304 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017872 | 0.017872 | 0.017872 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15776 | 0.15776 | 0.15776 | 0.0 | 3.93 Other | | 0.009962 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.433665062504, Press = -0.501401216320224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -17670.532 -17670.532 -17745.826 -17745.826 291.39314 291.39314 31759.68 31759.68 -3526.0352 -3526.0352 141000 -17668.208 -17668.208 -17745.208 -17745.208 297.99717 297.99717 31741.912 31741.912 -1846.3859 -1846.3859 Loop time of 4.50306 on 1 procs for 1000 steps with 2000 atoms Performance: 19.187 ns/day, 1.251 hours/ns, 222.071 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2598 | 4.2598 | 4.2598 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037448 | 0.037448 | 0.037448 | 0.0 | 0.83 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19593 | 0.19593 | 0.19593 | 0.0 | 4.35 Other | | 0.009824 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.429157603097, Press = -0.256822385831488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -17668.208 -17668.208 -17745.208 -17745.208 297.99717 297.99717 31741.912 31741.912 -1846.3859 -1846.3859 142000 -17672.48 -17672.48 -17746.821 -17746.821 287.70765 287.70765 31704.421 31704.421 1967.6792 1967.6792 Loop time of 3.57016 on 1 procs for 1000 steps with 2000 atoms Performance: 24.201 ns/day, 0.992 hours/ns, 280.099 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2968 | 3.2968 | 3.2968 | 0.0 | 92.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01755 | 0.01755 | 0.01755 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22621 | 0.22621 | 0.22621 | 0.0 | 6.34 Other | | 0.02962 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.411553902168, Press = -0.266586125118308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -17672.48 -17672.48 -17746.821 -17746.821 287.70765 287.70765 31704.421 31704.421 1967.6792 1967.6792 143000 -17667.958 -17667.958 -17745.525 -17745.525 300.1922 300.1922 31718.834 31718.834 1385.3217 1385.3217 Loop time of 4.77388 on 1 procs for 1000 steps with 2000 atoms Performance: 18.098 ns/day, 1.326 hours/ns, 209.473 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.449 | 4.449 | 4.449 | 0.0 | 93.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017931 | 0.017931 | 0.017931 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27712 | 0.27712 | 0.27712 | 0.0 | 5.80 Other | | 0.02976 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.397848321693, Press = -0.00660347156139351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -17667.958 -17667.958 -17745.525 -17745.525 300.1922 300.1922 31718.834 31718.834 1385.3217 1385.3217 144000 -17669.83 -17669.83 -17745.708 -17745.708 293.65871 293.65871 31757.099 31757.099 -3536.1918 -3536.1918 Loop time of 4.44998 on 1 procs for 1000 steps with 2000 atoms Performance: 19.416 ns/day, 1.236 hours/ns, 224.720 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.288 | 4.288 | 4.288 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017919 | 0.017919 | 0.017919 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13412 | 0.13412 | 0.13412 | 0.0 | 3.01 Other | | 0.009875 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.398204805922, Press = -0.252964515613374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -17669.83 -17669.83 -17745.708 -17745.708 293.65871 293.65871 31757.099 31757.099 -3536.1918 -3536.1918 145000 -17670.934 -17670.934 -17747.296 -17747.296 295.52935 295.52935 31743.301 31743.301 -1954.7071 -1954.7071 Loop time of 4.69682 on 1 procs for 1000 steps with 2000 atoms Performance: 18.395 ns/day, 1.305 hours/ns, 212.910 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4804 | 4.4804 | 4.4804 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017863 | 0.017863 | 0.017863 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16857 | 0.16857 | 0.16857 | 0.0 | 3.59 Other | | 0.02999 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.40350593232, Press = -0.305586154047142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -17670.934 -17670.934 -17747.296 -17747.296 295.52935 295.52935 31743.301 31743.301 -1954.7071 -1954.7071 146000 -17667.872 -17667.872 -17743.738 -17743.738 293.60928 293.60928 31739.844 31739.844 -1422.1601 -1422.1601 Loop time of 4.74298 on 1 procs for 1000 steps with 2000 atoms Performance: 18.216 ns/day, 1.317 hours/ns, 210.838 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5065 | 4.5065 | 4.5065 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017759 | 0.017759 | 0.017759 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18871 | 0.18871 | 0.18871 | 0.0 | 3.98 Other | | 0.02996 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.399302662004, Press = -0.352153070493914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -17667.872 -17667.872 -17743.738 -17743.738 293.60928 293.60928 31739.844 31739.844 -1422.1601 -1422.1601 147000 -17672.104 -17672.104 -17745.683 -17745.683 284.75652 284.75652 31703.242 31703.242 2352.7203 2352.7203 Loop time of 3.53772 on 1 procs for 1000 steps with 2000 atoms Performance: 24.423 ns/day, 0.983 hours/ns, 282.668 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4238 | 3.4238 | 3.4238 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017532 | 0.017532 | 0.017532 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.086801 | 0.086801 | 0.086801 | 0.0 | 2.45 Other | | 0.009584 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.403837899728, Press = -0.625058945997855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -17672.104 -17672.104 -17745.683 -17745.683 284.75652 284.75652 31703.242 31703.242 2352.7203 2352.7203 148000 -17667.633 -17667.633 -17745.741 -17745.741 302.28352 302.28352 31699.76 31699.76 3199.6764 3199.6764 Loop time of 4.07118 on 1 procs for 1000 steps with 2000 atoms Performance: 21.222 ns/day, 1.131 hours/ns, 245.629 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9365 | 3.9365 | 3.9365 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017916 | 0.017916 | 0.017916 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10694 | 0.10694 | 0.10694 | 0.0 | 2.63 Other | | 0.00976 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.415437507085, Press = -0.501671264192546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -17667.633 -17667.633 -17745.741 -17745.741 302.28352 302.28352 31699.76 31699.76 3199.6764 3199.6764 149000 -17669.213 -17669.213 -17745.862 -17745.862 296.63865 296.63865 31710.02 31710.02 1790.4463 1790.4463 Loop time of 4.32962 on 1 procs for 1000 steps with 2000 atoms Performance: 19.956 ns/day, 1.203 hours/ns, 230.967 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9949 | 3.9949 | 3.9949 | 0.0 | 92.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037999 | 0.037999 | 0.037999 | 0.0 | 0.88 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28694 | 0.28694 | 0.28694 | 0.0 | 6.63 Other | | 0.009751 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.421804300224, Press = -0.113448073930682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -17669.213 -17669.213 -17745.862 -17745.862 296.63865 296.63865 31710.02 31710.02 1790.4463 1790.4463 150000 -17673.002 -17673.002 -17746.41 -17746.41 284.09672 284.09672 31716.82 31716.82 1211.1801 1211.1801 Loop time of 4.29061 on 1 procs for 1000 steps with 2000 atoms Performance: 20.137 ns/day, 1.192 hours/ns, 233.067 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1138 | 4.1138 | 4.1138 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017807 | 0.017807 | 0.017807 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14858 | 0.14858 | 0.14858 | 0.0 | 3.46 Other | | 0.01036 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.431469784849, Press = -0.318668617880568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -17673.002 -17673.002 -17746.41 -17746.41 284.09672 284.09672 31716.82 31716.82 1211.1801 1211.1801 151000 -17669.333 -17669.333 -17745.538 -17745.538 294.92431 294.92431 31750.872 31750.872 -2707.3354 -2707.3354 Loop time of 4.23261 on 1 procs for 1000 steps with 2000 atoms Performance: 20.413 ns/day, 1.176 hours/ns, 236.261 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8139 | 3.8139 | 3.8139 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03784 | 0.03784 | 0.03784 | 0.0 | 0.89 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.33087 | 0.33087 | 0.33087 | 0.0 | 7.82 Other | | 0.0499 | | | 1.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.411519459872, Press = -0.24200748935427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -17669.333 -17669.333 -17745.538 -17745.538 294.92431 294.92431 31750.872 31750.872 -2707.3354 -2707.3354 152000 -17671.22 -17671.22 -17745.099 -17745.099 285.91904 285.91904 31733.516 31733.516 -1104.6332 -1104.6332 Loop time of 3.67438 on 1 procs for 1000 steps with 2000 atoms Performance: 23.514 ns/day, 1.021 hours/ns, 272.155 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4688 | 3.4688 | 3.4688 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017697 | 0.017697 | 0.017697 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17793 | 0.17793 | 0.17793 | 0.0 | 4.84 Other | | 0.009934 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.413068351137, Press = -0.339193521173973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -17671.22 -17671.22 -17745.099 -17745.099 285.91904 285.91904 31733.516 31733.516 -1104.6332 -1104.6332 153000 -17669.006 -17669.006 -17744.623 -17744.623 292.64631 292.64631 31775.923 31775.923 -5055.4827 -5055.4827 Loop time of 4.31598 on 1 procs for 1000 steps with 2000 atoms Performance: 20.019 ns/day, 1.199 hours/ns, 231.697 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0385 | 4.0385 | 4.0385 | 0.0 | 93.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057623 | 0.057623 | 0.057623 | 0.0 | 1.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21007 | 0.21007 | 0.21007 | 0.0 | 4.87 Other | | 0.009802 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.421065295542, Press = -0.350730986833695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -17669.006 -17669.006 -17744.623 -17744.623 292.64631 292.64631 31775.923 31775.923 -5055.4827 -5055.4827 154000 -17670.105 -17670.105 -17748.139 -17748.139 302.00243 302.00243 31741.204 31741.204 -1456.5474 -1456.5474 Loop time of 3.57227 on 1 procs for 1000 steps with 2000 atoms Performance: 24.186 ns/day, 0.992 hours/ns, 279.934 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3962 | 3.3962 | 3.3962 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057965 | 0.057965 | 0.057965 | 0.0 | 1.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10804 | 0.10804 | 0.10804 | 0.0 | 3.02 Other | | 0.01001 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.438404390401, Press = -0.0706168728249396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -17670.105 -17670.105 -17748.139 -17748.139 302.00243 302.00243 31741.204 31741.204 -1456.5474 -1456.5474 155000 -17668.322 -17668.322 -17744.092 -17744.092 293.23747 293.23747 31754.564 31754.564 -3136.4987 -3136.4987 Loop time of 4.50016 on 1 procs for 1000 steps with 2000 atoms Performance: 19.199 ns/day, 1.250 hours/ns, 222.214 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1749 | 4.1749 | 4.1749 | 0.0 | 92.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018161 | 0.018161 | 0.018161 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29735 | 0.29735 | 0.29735 | 0.0 | 6.61 Other | | 0.009716 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.441391271437, Press = -0.263874325768521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -17668.322 -17668.322 -17744.092 -17744.092 293.23747 293.23747 31754.564 31754.564 -3136.4987 -3136.4987 156000 -17672.11 -17672.11 -17744.849 -17744.849 281.5066 281.5066 31749.716 31749.716 -2453.4985 -2453.4985 Loop time of 4.21099 on 1 procs for 1000 steps with 2000 atoms Performance: 20.518 ns/day, 1.170 hours/ns, 237.474 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9365 | 3.9365 | 3.9365 | 0.0 | 93.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057661 | 0.057661 | 0.057661 | 0.0 | 1.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20704 | 0.20704 | 0.20704 | 0.0 | 4.92 Other | | 0.009732 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.439869271929, Press = -0.338355366085686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -17672.11 -17672.11 -17744.849 -17744.849 281.5066 281.5066 31749.716 31749.716 -2453.4985 -2453.4985 157000 -17668.575 -17668.575 -17744.971 -17744.971 295.66124 295.66124 31738.622 31738.622 -1615.8407 -1615.8407 Loop time of 4.42155 on 1 procs for 1000 steps with 2000 atoms Performance: 19.541 ns/day, 1.228 hours/ns, 226.165 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1037 | 4.1037 | 4.1037 | 0.0 | 92.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058172 | 0.058172 | 0.058172 | 0.0 | 1.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22953 | 0.22953 | 0.22953 | 0.0 | 5.19 Other | | 0.03011 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.419662690304, Press = -0.432780714689138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -17668.575 -17668.575 -17744.971 -17744.971 295.66124 295.66124 31738.622 31738.622 -1615.8407 -1615.8407 158000 -17672.655 -17672.655 -17746.819 -17746.819 287.0229 287.0229 31752.906 31752.906 -3020.9318 -3020.9318 Loop time of 4.23839 on 1 procs for 1000 steps with 2000 atoms Performance: 20.385 ns/day, 1.177 hours/ns, 235.938 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0229 | 4.0229 | 4.0229 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037722 | 0.037722 | 0.037722 | 0.0 | 0.89 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16798 | 0.16798 | 0.16798 | 0.0 | 3.96 Other | | 0.009754 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.411569942076, Press = -0.236733106758009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -17672.655 -17672.655 -17746.819 -17746.819 287.0229 287.0229 31752.906 31752.906 -3020.9318 -3020.9318 159000 -17667.003 -17667.003 -17744.975 -17744.975 301.75924 301.75924 31748.015 31748.015 -2484.2962 -2484.2962 Loop time of 4.00096 on 1 procs for 1000 steps with 2000 atoms Performance: 21.595 ns/day, 1.111 hours/ns, 249.940 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8424 | 3.8424 | 3.8424 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017524 | 0.017524 | 0.017524 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11115 | 0.11115 | 0.11115 | 0.0 | 2.78 Other | | 0.02987 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.410492018492, Press = -0.435153477192435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -17667.003 -17667.003 -17744.975 -17744.975 301.75924 301.75924 31748.015 31748.015 -2484.2962 -2484.2962 160000 -17670.156 -17670.156 -17744.531 -17744.531 287.83919 287.83919 31747.705 31747.705 -2753.5401 -2753.5401 Loop time of 4.05647 on 1 procs for 1000 steps with 2000 atoms Performance: 21.299 ns/day, 1.127 hours/ns, 246.520 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.884 | 3.884 | 3.884 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03766 | 0.03766 | 0.03766 | 0.0 | 0.93 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1248 | 0.1248 | 0.1248 | 0.0 | 3.08 Other | | 0.009929 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.425068646722, Press = -0.743832824005069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -17670.156 -17670.156 -17744.531 -17744.531 287.83919 287.83919 31747.705 31747.705 -2753.5401 -2753.5401 161000 -17667.917 -17667.917 -17744.58 -17744.58 296.6921 296.6921 31715.153 31715.153 1135.5608 1135.5608 Loop time of 3.96427 on 1 procs for 1000 steps with 2000 atoms Performance: 21.795 ns/day, 1.101 hours/ns, 252.253 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7678 | 3.7678 | 3.7678 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017338 | 0.017338 | 0.017338 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1695 | 0.1695 | 0.1695 | 0.0 | 4.28 Other | | 0.009651 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.422970716588, Press = -0.219095810593316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -17667.917 -17667.917 -17744.58 -17744.58 296.6921 296.6921 31715.153 31715.153 1135.5608 1135.5608 162000 -17671.958 -17671.958 -17748.613 -17748.613 296.66097 296.66097 31718.615 31718.615 996.0095 996.0095 Loop time of 3.97614 on 1 procs for 1000 steps with 2000 atoms Performance: 21.730 ns/day, 1.104 hours/ns, 251.500 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7992 | 3.7992 | 3.7992 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057464 | 0.057464 | 0.057464 | 0.0 | 1.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.089684 | 0.089684 | 0.089684 | 0.0 | 2.26 Other | | 0.02972 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.407449021848, Press = -0.140911326054613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -17671.958 -17671.958 -17748.613 -17748.613 296.66097 296.66097 31718.615 31718.615 996.0095 996.0095 163000 -17671.264 -17671.264 -17748.242 -17748.242 297.91049 297.91049 31715.344 31715.344 1017.2619 1017.2619 Loop time of 4.08105 on 1 procs for 1000 steps with 2000 atoms Performance: 21.171 ns/day, 1.134 hours/ns, 245.035 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8581 | 3.8581 | 3.8581 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020915 | 0.020915 | 0.020915 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19208 | 0.19208 | 0.19208 | 0.0 | 4.71 Other | | 0.009895 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.404236523593, Press = 0.219653153672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -17671.264 -17671.264 -17748.242 -17748.242 297.91049 297.91049 31715.344 31715.344 1017.2619 1017.2619 164000 -17668.615 -17668.615 -17743.761 -17743.761 290.82266 290.82266 31732.727 31732.727 -514.01934 -514.01934 Loop time of 3.95912 on 1 procs for 1000 steps with 2000 atoms Performance: 21.823 ns/day, 1.100 hours/ns, 252.581 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7068 | 3.7068 | 3.7068 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037414 | 0.037414 | 0.037414 | 0.0 | 0.94 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19132 | 0.19132 | 0.19132 | 0.0 | 4.83 Other | | 0.02352 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.391374631473, Press = 0.256650066522772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -17668.615 -17668.615 -17743.761 -17743.761 290.82266 290.82266 31732.727 31732.727 -514.01934 -514.01934 165000 -17672.057 -17672.057 -17746.212 -17746.212 286.98392 286.98392 31736.788 31736.788 -1278.1882 -1278.1882 Loop time of 4.02984 on 1 procs for 1000 steps with 2000 atoms Performance: 21.440 ns/day, 1.119 hours/ns, 248.149 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7295 | 3.7295 | 3.7295 | 0.0 | 92.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037859 | 0.037859 | 0.037859 | 0.0 | 0.94 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25255 | 0.25255 | 0.25255 | 0.0 | 6.27 Other | | 0.009862 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.377938381156, Press = 0.051872496430721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -17672.057 -17672.057 -17746.212 -17746.212 286.98392 286.98392 31736.788 31736.788 -1278.1882 -1278.1882 166000 -17668.397 -17668.397 -17745.473 -17745.473 298.2915 298.2915 31737.913 31737.913 -1115.262 -1115.262 Loop time of 4.00313 on 1 procs for 1000 steps with 2000 atoms Performance: 21.583 ns/day, 1.112 hours/ns, 249.805 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7836 | 3.7836 | 3.7836 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038135 | 0.038135 | 0.038135 | 0.0 | 0.95 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14956 | 0.14956 | 0.14956 | 0.0 | 3.74 Other | | 0.03182 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.361720069914, Press = -0.165726676357141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -17668.397 -17668.397 -17745.473 -17745.473 298.2915 298.2915 31737.913 31737.913 -1115.262 -1115.262 167000 -17670.982 -17670.982 -17746.481 -17746.481 292.18976 292.18976 31749.01 31749.01 -2368.6099 -2368.6099 Loop time of 3.98219 on 1 procs for 1000 steps with 2000 atoms Performance: 21.697 ns/day, 1.106 hours/ns, 251.118 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7515 | 3.7515 | 3.7515 | 0.0 | 94.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017553 | 0.017553 | 0.017553 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20341 | 0.20341 | 0.20341 | 0.0 | 5.11 Other | | 0.009725 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.354351697717, Press = -0.248274062554697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -17670.982 -17670.982 -17746.481 -17746.481 292.18976 292.18976 31749.01 31749.01 -2368.6099 -2368.6099 168000 -17669.826 -17669.826 -17745.928 -17745.928 294.52169 294.52169 31741.022 31741.022 -1637.2904 -1637.2904 Loop time of 3.94962 on 1 procs for 1000 steps with 2000 atoms Performance: 21.876 ns/day, 1.097 hours/ns, 253.189 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6928 | 3.6928 | 3.6928 | 0.0 | 93.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037523 | 0.037523 | 0.037523 | 0.0 | 0.95 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.18959 | 0.18959 | 0.18959 | 0.0 | 4.80 Other | | 0.02967 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.354722105536, Press = -0.495815501374801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -17669.826 -17669.826 -17745.928 -17745.928 294.52169 294.52169 31741.022 31741.022 -1637.2904 -1637.2904 169000 -17672.583 -17672.583 -17749.153 -17749.153 296.33534 296.33534 31742.393 31742.393 -1655.8173 -1655.8173 Loop time of 4.01101 on 1 procs for 1000 steps with 2000 atoms Performance: 21.541 ns/day, 1.114 hours/ns, 249.314 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8136 | 3.8136 | 3.8136 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017526 | 0.017526 | 0.017526 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 3.74 Other | | 0.02977 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.336917646279, Press = -0.520405899686472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -17672.583 -17672.583 -17749.153 -17749.153 296.33534 296.33534 31742.393 31742.393 -1655.8173 -1655.8173 170000 -17669.218 -17669.218 -17746.114 -17746.114 297.59541 297.59541 31710.072 31710.072 1447.3495 1447.3495 Loop time of 3.98713 on 1 procs for 1000 steps with 2000 atoms Performance: 21.670 ns/day, 1.108 hours/ns, 250.807 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7587 | 3.7587 | 3.7587 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037593 | 0.037593 | 0.037593 | 0.0 | 0.94 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.181 | 0.181 | 0.181 | 0.0 | 4.54 Other | | 0.009847 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.331280598575, Press = -0.240948230092414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -17669.218 -17669.218 -17746.114 -17746.114 297.59541 297.59541 31710.072 31710.072 1447.3495 1447.3495 171000 -17669.953 -17669.953 -17746.112 -17746.112 294.74078 294.74078 31708.081 31708.081 2035.1466 2035.1466 Loop time of 3.9959 on 1 procs for 1000 steps with 2000 atoms Performance: 21.622 ns/day, 1.110 hours/ns, 250.256 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7581 | 3.7581 | 3.7581 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037555 | 0.037555 | 0.037555 | 0.0 | 0.94 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19054 | 0.19054 | 0.19054 | 0.0 | 4.77 Other | | 0.009704 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 31724.973172593 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0