# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.999911956489086*${_u_distance} variable latticeconst_converted equal 2.999911956489086*1 lattice bcc ${latticeconst_converted} lattice bcc 2.99991195648909 Lattice spacing in x,y,z = 2.9999120 2.9999120 2.9999120 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (29.999120 29.999120 29.999120) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_000 pair_coeff * * V #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 26997.6228949697 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 26997.6228949697/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 26997.6228949697/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 26997.6228949697/(1*1*${_u_distance}) variable V0_metal equal 26997.6228949697/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 26997.6228949697*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 26997.6228949697 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10513.917 -10513.917 -10600 -10600 333.15 333.15 26997.623 26997.623 3405.7588 3405.7588 1000 -10428.404 -10428.404 -10511.127 -10511.127 320.1435 320.1435 27161.464 27161.464 2368.4193 2368.4193 Loop time of 70.0417 on 1 procs for 1000 steps with 2000 atoms Performance: 1.234 ns/day, 19.456 hours/ns, 14.277 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.897 | 69.897 | 69.897 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026126 | 0.026126 | 0.026126 | 0.0 | 0.04 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.10686 | 0.10686 | 0.10686 | 0.0 | 0.15 Other | | 0.01133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10428.404 -10428.404 -10511.127 -10511.127 320.1435 320.1435 27161.464 27161.464 2368.4193 2368.4193 2000 -10426.666 -10426.666 -10507.51 -10507.51 312.87366 312.87366 27197.447 27197.447 381.47547 381.47547 Loop time of 70.9821 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.717 hours/ns, 14.088 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.798 | 70.798 | 70.798 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026417 | 0.026417 | 0.026417 | 0.0 | 0.04 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.14596 | 0.14596 | 0.14596 | 0.0 | 0.21 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223772.0 ave 223772 max 223772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223772 Ave neighs/atom = 111.88600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10426.666 -10426.666 -10507.51 -10507.51 312.87366 312.87366 27197.447 27197.447 381.47547 381.47547 3000 -10430.337 -10430.337 -10520.776 -10520.776 350.00963 350.00963 27208.18 27208.18 -976.67681 -976.67681 Loop time of 68.6149 on 1 procs for 1000 steps with 2000 atoms Performance: 1.259 ns/day, 19.060 hours/ns, 14.574 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.469 | 68.469 | 68.469 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026312 | 0.026312 | 0.026312 | 0.0 | 0.04 Output | 4.05e-05 | 4.05e-05 | 4.05e-05 | 0.0 | 0.00 Modify | 0.087878 | 0.087878 | 0.087878 | 0.0 | 0.13 Other | | 0.03148 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223650.0 ave 223650 max 223650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223650 Ave neighs/atom = 111.82500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10430.337 -10430.337 -10520.776 -10520.776 350.00963 350.00963 27208.18 27208.18 -976.67681 -976.67681 4000 -10425.745 -10425.745 -10514.626 -10514.626 343.97705 343.97705 27221.81 27221.81 -1007.9697 -1007.9697 Loop time of 70.597 on 1 procs for 1000 steps with 2000 atoms Performance: 1.224 ns/day, 19.610 hours/ns, 14.165 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.463 | 70.463 | 70.463 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035066 | 0.035066 | 0.035066 | 0.0 | 0.05 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.086919 | 0.086919 | 0.086919 | 0.0 | 0.12 Other | | 0.01161 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223800.0 ave 223800 max 223800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223800 Ave neighs/atom = 111.90000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10425.745 -10425.745 -10514.626 -10514.626 343.97705 343.97705 27221.81 27221.81 -1007.9697 -1007.9697 5000 -10430.61 -10430.61 -10519.178 -10519.178 342.76362 342.76362 27230.895 27230.895 -2250.3256 -2250.3256 Loop time of 71.128 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.758 hours/ns, 14.059 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.974 | 70.974 | 70.974 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047237 | 0.047237 | 0.047237 | 0.0 | 0.07 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.094104 | 0.094104 | 0.094104 | 0.0 | 0.13 Other | | 0.01241 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223778.0 ave 223778 max 223778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223778 Ave neighs/atom = 111.88900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 330.305235179795, Press = -14.6653445432259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10430.61 -10430.61 -10519.178 -10519.178 342.76362 342.76362 27230.895 27230.895 -2250.3256 -2250.3256 6000 -10426.945 -10426.945 -10513.807 -10513.807 336.1631 336.1631 27245.878 27245.878 -2281.3547 -2281.3547 Loop time of 67.8748 on 1 procs for 1000 steps with 2000 atoms Performance: 1.273 ns/day, 18.854 hours/ns, 14.733 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.723 | 67.723 | 67.723 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026328 | 0.026328 | 0.026328 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.11392 | 0.11392 | 0.11392 | 0.0 | 0.17 Other | | 0.01158 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223768.0 ave 223768 max 223768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223768 Ave neighs/atom = 111.88400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.313907493838, Press = 46.2617082661544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10426.945 -10426.945 -10513.807 -10513.807 336.1631 336.1631 27245.878 27245.878 -2281.3547 -2281.3547 7000 -10428.206 -10428.206 -10510.998 -10510.998 320.41428 320.41428 27217.246 27217.246 -761.61693 -761.61693 Loop time of 70.761 on 1 procs for 1000 steps with 2000 atoms Performance: 1.221 ns/day, 19.656 hours/ns, 14.132 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.569 | 70.569 | 70.569 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048096 | 0.048096 | 0.048096 | 0.0 | 0.07 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.13258 | 0.13258 | 0.13258 | 0.0 | 0.19 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223762.0 ave 223762 max 223762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223762 Ave neighs/atom = 111.88100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.634092840126, Press = 55.193416398268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10428.206 -10428.206 -10510.998 -10510.998 320.41428 320.41428 27217.246 27217.246 -761.61693 -761.61693 8000 -10426.546 -10426.546 -10514.622 -10514.622 340.86152 340.86152 27189.43 27189.43 613.72949 613.72949 Loop time of 69.0709 on 1 procs for 1000 steps with 2000 atoms Performance: 1.251 ns/day, 19.186 hours/ns, 14.478 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.898 | 68.898 | 68.898 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030391 | 0.030391 | 0.030391 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.13096 | 0.13096 | 0.13096 | 0.0 | 0.19 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223732.0 ave 223732 max 223732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223732 Ave neighs/atom = 111.86600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152469602302, Press = 21.6680279546961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10426.546 -10426.546 -10514.622 -10514.622 340.86152 340.86152 27189.43 27189.43 613.72949 613.72949 9000 -10427.358 -10427.358 -10512.894 -10512.894 331.03182 331.03182 27180.033 27180.033 1338.4169 1338.4169 Loop time of 68.4278 on 1 procs for 1000 steps with 2000 atoms Performance: 1.263 ns/day, 19.008 hours/ns, 14.614 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.279 | 68.279 | 68.279 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026321 | 0.026321 | 0.026321 | 0.0 | 0.04 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.11102 | 0.11102 | 0.11102 | 0.0 | 0.16 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223802.0 ave 223802 max 223802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223802 Ave neighs/atom = 111.90100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.964079045146, Press = 7.6153049088331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10427.358 -10427.358 -10512.894 -10512.894 331.03182 331.03182 27180.033 27180.033 1338.4169 1338.4169 10000 -10432.759 -10432.759 -10518.003 -10518.003 329.9 329.9 27167.349 27167.349 1521.4061 1521.4061 Loop time of 67.8523 on 1 procs for 1000 steps with 2000 atoms Performance: 1.273 ns/day, 18.848 hours/ns, 14.738 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.703 | 67.703 | 67.703 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026042 | 0.026042 | 0.026042 | 0.0 | 0.04 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.1116 | 0.1116 | 0.1116 | 0.0 | 0.16 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223762.0 ave 223762 max 223762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223762 Ave neighs/atom = 111.88100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.635353849062, Press = 2.78286608185279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10432.759 -10432.759 -10518.003 -10518.003 329.9 329.9 27167.349 27167.349 1521.4061 1521.4061 11000 -10427.295 -10427.295 -10514.407 -10514.407 337.13082 337.13082 27177.129 27177.129 1376.5756 1376.5756 Loop time of 72.6345 on 1 procs for 1000 steps with 2000 atoms Performance: 1.190 ns/day, 20.176 hours/ns, 13.768 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.504 | 72.504 | 72.504 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028434 | 0.028434 | 0.028434 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.09089 | 0.09089 | 0.09089 | 0.0 | 0.13 Other | | 0.01163 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223836.0 ave 223836 max 223836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223836 Ave neighs/atom = 111.91800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.438868722985, Press = -2.0845719580144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10427.295 -10427.295 -10514.407 -10514.407 337.13082 337.13082 27177.129 27177.129 1376.5756 1376.5756 12000 -10432.61 -10432.61 -10517.283 -10517.283 327.69381 327.69381 27192.616 27192.616 262.77794 262.77794 Loop time of 68.1374 on 1 procs for 1000 steps with 2000 atoms Performance: 1.268 ns/day, 18.927 hours/ns, 14.676 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.943 | 67.943 | 67.943 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026462 | 0.026462 | 0.026462 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.13588 | 0.13588 | 0.13588 | 0.0 | 0.20 Other | | 0.03156 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223804.0 ave 223804 max 223804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223804 Ave neighs/atom = 111.90200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.168057280994, Press = -9.22641442520973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10432.61 -10432.61 -10517.283 -10517.283 327.69381 327.69381 27192.616 27192.616 262.77794 262.77794 13000 -10426.661 -10426.661 -10511.07 -10511.07 326.66989 326.66989 27242.985 27242.985 -2182.8051 -2182.8051 Loop time of 67.7675 on 1 procs for 1000 steps with 2000 atoms Performance: 1.275 ns/day, 18.824 hours/ns, 14.756 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.575 | 67.575 | 67.575 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02651 | 0.02651 | 0.02651 | 0.0 | 0.04 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.13095 | 0.13095 | 0.13095 | 0.0 | 0.19 Other | | 0.03461 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223798.0 ave 223798 max 223798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223798 Ave neighs/atom = 111.89900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.221445645557, Press = -11.2411528743037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10426.661 -10426.661 -10511.07 -10511.07 326.66989 326.66989 27242.985 27242.985 -2182.8051 -2182.8051 14000 -10427.057 -10427.057 -10511.909 -10511.909 328.38843 328.38843 27243.948 27243.948 -2334.9426 -2334.9426 Loop time of 64.8737 on 1 procs for 1000 steps with 2000 atoms Performance: 1.332 ns/day, 18.020 hours/ns, 15.415 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.724 | 64.724 | 64.724 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026434 | 0.026434 | 0.026434 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11197 | 0.11197 | 0.11197 | 0.0 | 0.17 Other | | 0.01163 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223750.0 ave 223750 max 223750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223750 Ave neighs/atom = 111.87500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.144658088883, Press = -0.705365505288905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10427.057 -10427.057 -10511.909 -10511.909 328.38843 328.38843 27243.948 27243.948 -2334.9426 -2334.9426 15000 -10427.095 -10427.095 -10513.571 -10513.571 334.67397 334.67397 27216.472 27216.472 -830.92694 -830.92694 Loop time of 62.295 on 1 procs for 1000 steps with 2000 atoms Performance: 1.387 ns/day, 17.304 hours/ns, 16.053 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.166 | 62.166 | 62.166 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02675 | 0.02675 | 0.02675 | 0.0 | 0.04 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.090966 | 0.090966 | 0.090966 | 0.0 | 0.15 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223686.0 ave 223686 max 223686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223686 Ave neighs/atom = 111.84300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.973456165574, Press = 2.15317441324122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10427.095 -10427.095 -10513.571 -10513.571 334.67397 334.67397 27216.472 27216.472 -830.92694 -830.92694 16000 -10423.385 -10423.385 -10509.162 -10509.162 331.96441 331.96441 27217.823 27217.823 -569.73184 -569.73184 Loop time of 63.2536 on 1 procs for 1000 steps with 2000 atoms Performance: 1.366 ns/day, 17.570 hours/ns, 15.809 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.123 | 63.123 | 63.123 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026412 | 0.026412 | 0.026412 | 0.0 | 0.04 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.091218 | 0.091218 | 0.091218 | 0.0 | 0.14 Other | | 0.01327 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223758.0 ave 223758 max 223758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223758 Ave neighs/atom = 111.87900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.057162583335, Press = 3.43358383647059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10423.385 -10423.385 -10509.162 -10509.162 331.96441 331.96441 27217.823 27217.823 -569.73184 -569.73184 17000 -10428.668 -10428.668 -10512.31 -10512.31 323.70646 323.70646 27198.232 27198.232 145.57654 145.57654 Loop time of 63.3455 on 1 procs for 1000 steps with 2000 atoms Performance: 1.364 ns/day, 17.596 hours/ns, 15.786 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.176 | 63.176 | 63.176 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026486 | 0.026486 | 0.026486 | 0.0 | 0.04 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.13176 | 0.13176 | 0.13176 | 0.0 | 0.21 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223678.0 ave 223678 max 223678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223678 Ave neighs/atom = 111.83900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.390862887143, Press = 4.58776866372442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10428.668 -10428.668 -10512.31 -10512.31 323.70646 323.70646 27198.232 27198.232 145.57654 145.57654 18000 -10426.252 -10426.252 -10514.77 -10514.77 342.57435 342.57435 27173.229 27173.229 1619.4387 1619.4387 Loop time of 62.3307 on 1 procs for 1000 steps with 2000 atoms Performance: 1.386 ns/day, 17.314 hours/ns, 16.043 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.182 | 62.182 | 62.182 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02618 | 0.02618 | 0.02618 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11124 | 0.11124 | 0.11124 | 0.0 | 0.18 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223738.0 ave 223738 max 223738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223738 Ave neighs/atom = 111.86900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.537637080403, Press = 6.52615067798511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10426.252 -10426.252 -10514.77 -10514.77 342.57435 342.57435 27173.229 27173.229 1619.4387 1619.4387 19000 -10429.848 -10429.848 -10516.834 -10516.834 336.64321 336.64321 27143.542 27143.542 3100.8737 3100.8737 Loop time of 62.3371 on 1 procs for 1000 steps with 2000 atoms Performance: 1.386 ns/day, 17.316 hours/ns, 16.042 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.188 | 62.188 | 62.188 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046224 | 0.046224 | 0.046224 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.091056 | 0.091056 | 0.091056 | 0.0 | 0.15 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223770.0 ave 223770 max 223770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223770 Ave neighs/atom = 111.88500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.326548141211, Press = 3.6650515975906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10429.848 -10429.848 -10516.834 -10516.834 336.64321 336.64321 27143.542 27143.542 3100.8737 3100.8737 20000 -10427.649 -10427.649 -10514.2 -10514.2 334.96397 334.96397 27158.602 27158.602 2394.3814 2394.3814 Loop time of 62.1404 on 1 procs for 1000 steps with 2000 atoms Performance: 1.390 ns/day, 17.261 hours/ns, 16.093 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.01 | 62.01 | 62.01 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026531 | 0.026531 | 0.026531 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.091841 | 0.091841 | 0.091841 | 0.0 | 0.15 Other | | 0.01177 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223816.0 ave 223816 max 223816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223816 Ave neighs/atom = 111.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.358604378417, Press = 0.23241013027427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10427.649 -10427.649 -10514.2 -10514.2 334.96397 334.96397 27158.602 27158.602 2394.3814 2394.3814 21000 -10428.894 -10428.894 -10512.638 -10512.638 324.09882 324.09882 27182.497 27182.497 1008.8404 1008.8404 Loop time of 61.9583 on 1 procs for 1000 steps with 2000 atoms Performance: 1.394 ns/day, 17.211 hours/ns, 16.140 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.83 | 61.83 | 61.83 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026093 | 0.026093 | 0.026093 | 0.0 | 0.04 Output | 7.09e-05 | 7.09e-05 | 7.09e-05 | 0.0 | 0.00 Modify | 0.090704 | 0.090704 | 0.090704 | 0.0 | 0.15 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223814.0 ave 223814 max 223814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223814 Ave neighs/atom = 111.90700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.289168030768, Press = -1.84042227740943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10428.894 -10428.894 -10512.638 -10512.638 324.09882 324.09882 27182.497 27182.497 1008.8404 1008.8404 22000 -10427.504 -10427.504 -10511.514 -10511.514 325.12599 325.12599 27209.416 27209.416 -351.77274 -351.77274 Loop time of 62.8119 on 1 procs for 1000 steps with 2000 atoms Performance: 1.376 ns/day, 17.448 hours/ns, 15.921 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.66 | 62.66 | 62.66 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027207 | 0.027207 | 0.027207 | 0.0 | 0.04 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.11161 | 0.11161 | 0.11161 | 0.0 | 0.18 Other | | 0.01254 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223732.0 ave 223732 max 223732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223732 Ave neighs/atom = 111.86600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.28413074638, Press = -2.02313485069193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10427.504 -10427.504 -10511.514 -10511.514 325.12599 325.12599 27209.416 27209.416 -351.77274 -351.77274 23000 -10435.23 -10435.23 -10518.785 -10518.785 323.3685 323.3685 27218.328 27218.328 -1418.1887 -1418.1887 Loop time of 57.5454 on 1 procs for 1000 steps with 2000 atoms Performance: 1.501 ns/day, 15.985 hours/ns, 17.378 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.416 | 57.416 | 57.416 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026458 | 0.026458 | 0.026458 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.091457 | 0.091457 | 0.091457 | 0.0 | 0.16 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223740.0 ave 223740 max 223740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223740 Ave neighs/atom = 111.87000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.220199134623, Press = -1.05938159807291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10435.23 -10435.23 -10518.785 -10518.785 323.3685 323.3685 27218.328 27218.328 -1418.1887 -1418.1887 24000 -10427.92 -10427.92 -10515.636 -10515.636 339.47113 339.47113 27247.134 27247.134 -2746.3486 -2746.3486 Loop time of 60.2545 on 1 procs for 1000 steps with 2000 atoms Performance: 1.434 ns/day, 16.737 hours/ns, 16.596 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.086 | 60.086 | 60.086 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046078 | 0.046078 | 0.046078 | 0.0 | 0.08 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090934 | 0.090934 | 0.090934 | 0.0 | 0.15 Other | | 0.03151 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223846.0 ave 223846 max 223846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223846 Ave neighs/atom = 111.92300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.130673269578, Press = 0.972287781707914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10427.92 -10427.92 -10515.636 -10515.636 339.47113 339.47113 27247.134 27247.134 -2746.3486 -2746.3486 25000 -10428.741 -10428.741 -10512.987 -10512.987 326.03942 326.03942 27249.884 27249.884 -2730.9415 -2730.9415 Loop time of 57.2228 on 1 procs for 1000 steps with 2000 atoms Performance: 1.510 ns/day, 15.895 hours/ns, 17.476 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.087 | 57.087 | 57.087 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026282 | 0.026282 | 0.026282 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.096255 | 0.096255 | 0.096255 | 0.0 | 0.17 Other | | 0.01361 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223738.0 ave 223738 max 223738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223738 Ave neighs/atom = 111.86900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.183601681396, Press = 4.83185733335444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10428.741 -10428.741 -10512.987 -10512.987 326.03942 326.03942 27249.884 27249.884 -2730.9415 -2730.9415 26000 -10424.848 -10424.848 -10512.049 -10512.049 337.47792 337.47792 27202.655 27202.655 115.09991 115.09991 Loop time of 58.3811 on 1 procs for 1000 steps with 2000 atoms Performance: 1.480 ns/day, 16.217 hours/ns, 17.129 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.232 | 58.232 | 58.232 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026462 | 0.026462 | 0.026462 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11102 | 0.11102 | 0.11102 | 0.0 | 0.19 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223734.0 ave 223734 max 223734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223734 Ave neighs/atom = 111.86700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.274732292386, Press = 5.81623254261914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10424.848 -10424.848 -10512.049 -10512.049 337.47792 337.47792 27202.655 27202.655 115.09991 115.09991 27000 -10430.657 -10430.657 -10516.493 -10516.493 332.1964 332.1964 27182.864 27182.864 738.8761 738.8761 Loop time of 56.8801 on 1 procs for 1000 steps with 2000 atoms Performance: 1.519 ns/day, 15.800 hours/ns, 17.581 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.748 | 56.748 | 56.748 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026228 | 0.026228 | 0.026228 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.093846 | 0.093846 | 0.093846 | 0.0 | 0.16 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223752.0 ave 223752 max 223752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223752 Ave neighs/atom = 111.87600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.281960842147, Press = 2.5683291473922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10430.657 -10430.657 -10516.493 -10516.493 332.1964 332.1964 27182.864 27182.864 738.8761 738.8761 28000 -10426.134 -10426.134 -10513.66 -10513.66 338.73126 338.73126 27178.882 27178.882 1315.8203 1315.8203 Loop time of 57.1998 on 1 procs for 1000 steps with 2000 atoms Performance: 1.510 ns/day, 15.889 hours/ns, 17.483 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.02 | 57.02 | 57.02 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026438 | 0.026438 | 0.026438 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.14167 | 0.14167 | 0.14167 | 0.0 | 0.25 Other | | 0.01166 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223810.0 ave 223810 max 223810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223810 Ave neighs/atom = 111.90500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.354921583089, Press = 1.34111208831182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10426.134 -10426.134 -10513.66 -10513.66 338.73126 338.73126 27178.882 27178.882 1315.8203 1315.8203 29000 -10430.489 -10430.489 -10515.746 -10515.746 329.95378 329.95378 27173.601 27173.601 1333.6998 1333.6998 Loop time of 57.3358 on 1 procs for 1000 steps with 2000 atoms Performance: 1.507 ns/day, 15.927 hours/ns, 17.441 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.2 | 57.2 | 57.2 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026279 | 0.026279 | 0.026279 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.098201 | 0.098201 | 0.098201 | 0.0 | 0.17 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223768.0 ave 223768 max 223768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223768 Ave neighs/atom = 111.88400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.340206391687, Press = 0.0460090939124166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10430.489 -10430.489 -10515.746 -10515.746 329.95378 329.95378 27173.601 27173.601 1333.6998 1333.6998 30000 -10430.335 -10430.335 -10517.554 -10517.554 337.54655 337.54655 27180.819 27180.819 898.06249 898.06249 Loop time of 57.969 on 1 procs for 1000 steps with 2000 atoms Performance: 1.490 ns/day, 16.102 hours/ns, 17.251 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.818 | 57.818 | 57.818 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027035 | 0.027035 | 0.027035 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.091819 | 0.091819 | 0.091819 | 0.0 | 0.16 Other | | 0.03159 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223774.0 ave 223774 max 223774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223774 Ave neighs/atom = 111.88700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.377794930266, Press = -2.62301637325676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10430.335 -10430.335 -10517.554 -10517.554 337.54655 337.54655 27180.819 27180.819 898.06249 898.06249 31000 -10427.544 -10427.544 -10513.232 -10513.232 331.62151 331.62151 27230.195 27230.195 -1653.9994 -1653.9994 Loop time of 57.3822 on 1 procs for 1000 steps with 2000 atoms Performance: 1.506 ns/day, 15.940 hours/ns, 17.427 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.229 | 57.229 | 57.229 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046394 | 0.046394 | 0.046394 | 0.0 | 0.08 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.092163 | 0.092163 | 0.092163 | 0.0 | 0.16 Other | | 0.0148 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223768.0 ave 223768 max 223768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223768 Ave neighs/atom = 111.88400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.304365471595, Press = -3.13089199489666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10427.544 -10427.544 -10513.232 -10513.232 331.62151 331.62151 27230.195 27230.195 -1653.9994 -1653.9994 32000 -10433.522 -10433.522 -10515.492 -10515.492 317.23389 317.23389 27234.645 27234.645 -2150.8473 -2150.8473 Loop time of 56.3918 on 1 procs for 1000 steps with 2000 atoms Performance: 1.532 ns/day, 15.664 hours/ns, 17.733 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.256 | 56.256 | 56.256 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026311 | 0.026311 | 0.026311 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.098126 | 0.098126 | 0.098126 | 0.0 | 0.17 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223722.0 ave 223722 max 223722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223722 Ave neighs/atom = 111.86100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.244835776381, Press = -0.266519431235654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10433.522 -10433.522 -10515.492 -10515.492 317.23389 317.23389 27234.645 27234.645 -2150.8473 -2150.8473 33000 -10426.388 -10426.388 -10514.392 -10514.392 340.58164 340.58164 27241.194 27241.194 -2223.6464 -2223.6464 Loop time of 57.2485 on 1 procs for 1000 steps with 2000 atoms Performance: 1.509 ns/day, 15.902 hours/ns, 17.468 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.12 | 57.12 | 57.12 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026116 | 0.026116 | 0.026116 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.090755 | 0.090755 | 0.090755 | 0.0 | 0.16 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223764.0 ave 223764 max 223764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223764 Ave neighs/atom = 111.88200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.204135333031, Press = 1.43826759410292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10426.388 -10426.388 -10514.392 -10514.392 340.58164 340.58164 27241.194 27241.194 -2223.6464 -2223.6464 34000 -10424.452 -10424.452 -10511.029 -10511.029 335.06046 335.06046 27231.967 27231.967 -1347.9383 -1347.9383 Loop time of 56.3137 on 1 procs for 1000 steps with 2000 atoms Performance: 1.534 ns/day, 15.643 hours/ns, 17.758 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.185 | 56.185 | 56.185 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026227 | 0.026227 | 0.026227 | 0.0 | 0.05 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.090836 | 0.090836 | 0.090836 | 0.0 | 0.16 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223714.0 ave 223714 max 223714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223714 Ave neighs/atom = 111.85700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.233386492143, Press = 2.30270469395737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10424.452 -10424.452 -10511.029 -10511.029 335.06046 335.06046 27231.967 27231.967 -1347.9383 -1347.9383 35000 -10428.733 -10428.733 -10514.116 -10514.116 330.44339 330.44339 27207.586 27207.586 -293.11326 -293.11326 Loop time of 58.1537 on 1 procs for 1000 steps with 2000 atoms Performance: 1.486 ns/day, 16.154 hours/ns, 17.196 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.004 | 58.004 | 58.004 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026226 | 0.026226 | 0.026226 | 0.0 | 0.05 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.11156 | 0.11156 | 0.11156 | 0.0 | 0.19 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223748.0 ave 223748 max 223748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223748 Ave neighs/atom = 111.87400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.349545893489, Press = 2.98399001217699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10428.733 -10428.733 -10514.116 -10514.116 330.44339 330.44339 27207.586 27207.586 -293.11326 -293.11326 36000 -10423.438 -10423.438 -10513.061 -10513.061 346.85047 346.85047 27186.898 27186.898 1132.0867 1132.0867 Loop time of 56.2746 on 1 procs for 1000 steps with 2000 atoms Performance: 1.535 ns/day, 15.632 hours/ns, 17.770 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.146 | 56.146 | 56.146 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02613 | 0.02613 | 0.02613 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.0911 | 0.0911 | 0.0911 | 0.0 | 0.16 Other | | 0.01143 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223766.0 ave 223766 max 223766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223766 Ave neighs/atom = 111.88300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.440270378343, Press = 3.09819341090843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10423.438 -10423.438 -10513.061 -10513.061 346.85047 346.85047 27186.898 27186.898 1132.0867 1132.0867 37000 -10429.138 -10429.138 -10514.21 -10514.21 329.23758 329.23758 27149.101 27149.101 2991.7561 2991.7561 Loop time of 56.7762 on 1 procs for 1000 steps with 2000 atoms Performance: 1.522 ns/day, 15.771 hours/ns, 17.613 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.629 | 56.629 | 56.629 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026579 | 0.026579 | 0.026579 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.10876 | 0.10876 | 0.10876 | 0.0 | 0.19 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223784.0 ave 223784 max 223784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223784 Ave neighs/atom = 111.89200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.486833768208, Press = 2.09129650818196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10429.138 -10429.138 -10514.21 -10514.21 329.23758 329.23758 27149.101 27149.101 2991.7561 2991.7561 38000 -10428.244 -10428.244 -10514.89 -10514.89 335.32978 335.32978 27155.232 27155.232 2606.8805 2606.8805 Loop time of 57.7402 on 1 procs for 1000 steps with 2000 atoms Performance: 1.496 ns/day, 16.039 hours/ns, 17.319 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.612 | 57.612 | 57.612 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026241 | 0.026241 | 0.026241 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090497 | 0.090497 | 0.090497 | 0.0 | 0.16 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223816.0 ave 223816 max 223816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223816 Ave neighs/atom = 111.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.498532547609, Press = 0.506836609121274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10428.244 -10428.244 -10514.89 -10514.89 335.32978 335.32978 27155.232 27155.232 2606.8805 2606.8805 39000 -10427.667 -10427.667 -10514.483 -10514.483 335.98567 335.98567 27184.379 27184.379 990.75416 990.75416 Loop time of 57.4052 on 1 procs for 1000 steps with 2000 atoms Performance: 1.505 ns/day, 15.946 hours/ns, 17.420 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.256 | 57.256 | 57.256 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026322 | 0.026322 | 0.026322 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.1109 | 0.1109 | 0.1109 | 0.0 | 0.19 Other | | 0.01163 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223804.0 ave 223804 max 223804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223804 Ave neighs/atom = 111.90200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.423916398397, Press = -0.00473955026990575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10427.667 -10427.667 -10514.483 -10514.483 335.98567 335.98567 27184.379 27184.379 990.75416 990.75416 40000 -10429.167 -10429.167 -10512.929 -10512.929 324.1657 324.1657 27194.074 27194.074 417.94822 417.94822 Loop time of 56.4374 on 1 procs for 1000 steps with 2000 atoms Performance: 1.531 ns/day, 15.677 hours/ns, 17.719 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.288 | 56.288 | 56.288 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026259 | 0.026259 | 0.026259 | 0.0 | 0.05 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.11113 | 0.11113 | 0.11113 | 0.0 | 0.20 Other | | 0.01172 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223812.0 ave 223812 max 223812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223812 Ave neighs/atom = 111.90600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.399151245647, Press = 0.0869739326744921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10429.167 -10429.167 -10512.929 -10512.929 324.1657 324.1657 27194.074 27194.074 417.94822 417.94822 41000 -10425.749 -10425.749 -10513.579 -10513.579 339.91042 339.91042 27212.415 27212.415 -430.49312 -430.49312 Loop time of 56.9392 on 1 procs for 1000 steps with 2000 atoms Performance: 1.517 ns/day, 15.816 hours/ns, 17.563 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.794 | 56.794 | 56.794 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026156 | 0.026156 | 0.026156 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.10709 | 0.10709 | 0.10709 | 0.0 | 0.19 Other | | 0.0116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223764.0 ave 223764 max 223764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223764 Ave neighs/atom = 111.88200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.415795142825, Press = 0.0462565458320755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10425.749 -10425.749 -10513.579 -10513.579 339.91042 339.91042 27212.415 27212.415 -430.49312 -430.49312 42000 -10431.143 -10431.143 -10515.546 -10515.546 326.64756 326.64756 27226.219 27226.219 -1499.7832 -1499.7832 Loop time of 58.4239 on 1 procs for 1000 steps with 2000 atoms Performance: 1.479 ns/day, 16.229 hours/ns, 17.116 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.291 | 58.291 | 58.291 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029739 | 0.029739 | 0.029739 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.091469 | 0.091469 | 0.091469 | 0.0 | 0.16 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223792.0 ave 223792 max 223792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223792 Ave neighs/atom = 111.89600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.416828100719, Press = 0.165414778214216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10431.143 -10431.143 -10515.546 -10515.546 326.64756 326.64756 27226.219 27226.219 -1499.7832 -1499.7832 43000 -10426.846 -10426.846 -10512.488 -10512.488 331.44301 331.44301 27265.576 27265.576 -3550.4767 -3550.4767 Loop time of 57.2365 on 1 procs for 1000 steps with 2000 atoms Performance: 1.510 ns/day, 15.899 hours/ns, 17.471 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.108 | 57.108 | 57.108 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026377 | 0.026377 | 0.026377 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090859 | 0.090859 | 0.090859 | 0.0 | 0.16 Other | | 0.01153 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223792.0 ave 223792 max 223792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223792 Ave neighs/atom = 111.89600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.369622072799, Press = 1.56442791242179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10426.846 -10426.846 -10512.488 -10512.488 331.44301 331.44301 27265.576 27265.576 -3550.4767 -3550.4767 44000 -10431.536 -10431.536 -10515.11 -10515.11 323.44179 323.44179 27221.689 27221.689 -1487.4605 -1487.4605 Loop time of 57.0706 on 1 procs for 1000 steps with 2000 atoms Performance: 1.514 ns/day, 15.853 hours/ns, 17.522 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.902 | 56.902 | 56.902 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04635 | 0.04635 | 0.04635 | 0.0 | 0.08 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.11065 | 0.11065 | 0.11065 | 0.0 | 0.19 Other | | 0.01153 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223712.0 ave 223712 max 223712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223712 Ave neighs/atom = 111.85600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.369826482333, Press = 2.53907439452704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10431.536 -10431.536 -10515.11 -10515.11 323.44179 323.44179 27221.689 27221.689 -1487.4605 -1487.4605 45000 -10427.455 -10427.455 -10513.285 -10513.285 332.17434 332.17434 27194.789 27194.789 414.22207 414.22207 Loop time of 55.72 on 1 procs for 1000 steps with 2000 atoms Performance: 1.551 ns/day, 15.478 hours/ns, 17.947 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.591 | 55.591 | 55.591 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026162 | 0.026162 | 0.026162 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.091197 | 0.091197 | 0.091197 | 0.0 | 0.16 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223770.0 ave 223770 max 223770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223770 Ave neighs/atom = 111.88500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.325613886847, Press = 1.88752698212171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10427.455 -10427.455 -10513.285 -10513.285 332.17434 332.17434 27194.789 27194.789 414.22207 414.22207 46000 -10428.221 -10428.221 -10515.329 -10515.329 337.11678 337.11678 27179.366 27179.366 1259.7012 1259.7012 Loop time of 56.7741 on 1 procs for 1000 steps with 2000 atoms Performance: 1.522 ns/day, 15.771 hours/ns, 17.614 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.644 | 56.644 | 56.644 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026073 | 0.026073 | 0.026073 | 0.0 | 0.05 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.092382 | 0.092382 | 0.092382 | 0.0 | 0.16 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223736.0 ave 223736 max 223736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223736 Ave neighs/atom = 111.86800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.39025856894, Press = 1.21599029926069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10428.221 -10428.221 -10515.329 -10515.329 337.11678 337.11678 27179.366 27179.366 1259.7012 1259.7012 47000 -10423.456 -10423.456 -10509.419 -10509.419 332.68546 332.68546 27173.489 27173.489 2137.9393 2137.9393 Loop time of 57.5583 on 1 procs for 1000 steps with 2000 atoms Performance: 1.501 ns/day, 15.988 hours/ns, 17.374 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.429 | 57.429 | 57.429 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02634 | 0.02634 | 0.02634 | 0.0 | 0.05 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.091923 | 0.091923 | 0.091923 | 0.0 | 0.16 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223812.0 ave 223812 max 223812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223812 Ave neighs/atom = 111.90600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.446537049615, Press = 1.04523263804785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10423.456 -10423.456 -10509.419 -10509.419 332.68546 332.68546 27173.489 27173.489 2137.9393 2137.9393 48000 -10429.922 -10429.922 -10514.4 -10514.4 326.93821 326.93821 27113.976 27113.976 4885.394 4885.394 Loop time of 59.702 on 1 procs for 1000 steps with 2000 atoms Performance: 1.447 ns/day, 16.584 hours/ns, 16.750 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.572 | 59.572 | 59.572 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027026 | 0.027026 | 0.027026 | 0.0 | 0.05 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.091474 | 0.091474 | 0.091474 | 0.0 | 0.15 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223758.0 ave 223758 max 223758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223758 Ave neighs/atom = 111.87900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.494132187504, Press = -0.526911171263943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10429.922 -10429.922 -10514.4 -10514.4 326.93821 326.93821 27113.976 27113.976 4885.394 4885.394 49000 -10426.211 -10426.211 -10512.445 -10512.445 333.73419 333.73419 27179.001 27179.001 1411.4141 1411.4141 Loop time of 58.6005 on 1 procs for 1000 steps with 2000 atoms Performance: 1.474 ns/day, 16.278 hours/ns, 17.065 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.449 | 58.449 | 58.449 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026495 | 0.026495 | 0.026495 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.11295 | 0.11295 | 0.11295 | 0.0 | 0.19 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223760.0 ave 223760 max 223760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223760 Ave neighs/atom = 111.88000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.462802544276, Press = -0.958814998858674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10426.211 -10426.211 -10512.445 -10512.445 333.73419 333.73419 27179.001 27179.001 1411.4141 1411.4141 50000 -10425.2 -10425.2 -10512.39 -10512.39 337.43219 337.43219 27216.288 27216.288 -731.81173 -731.81173 Loop time of 59.0486 on 1 procs for 1000 steps with 2000 atoms Performance: 1.463 ns/day, 16.402 hours/ns, 16.935 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.879 | 58.879 | 58.879 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046153 | 0.046153 | 0.046153 | 0.0 | 0.08 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.09099 | 0.09099 | 0.09099 | 0.0 | 0.15 Other | | 0.03288 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223734.0 ave 223734 max 223734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223734 Ave neighs/atom = 111.86700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.46330946146, Press = -0.308435307292007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10425.2 -10425.2 -10512.39 -10512.39 337.43219 337.43219 27216.288 27216.288 -731.81173 -731.81173 51000 -10428.255 -10428.255 -10512.869 -10512.869 327.46401 327.46401 27222.978 27222.978 -1277.218 -1277.218 Loop time of 57.4298 on 1 procs for 1000 steps with 2000 atoms Performance: 1.504 ns/day, 15.953 hours/ns, 17.413 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.279 | 57.279 | 57.279 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025961 | 0.025961 | 0.025961 | 0.0 | 0.05 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.11353 | 0.11353 | 0.11353 | 0.0 | 0.20 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223748.0 ave 223748 max 223748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223748 Ave neighs/atom = 111.87400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.536217106825, Press = 0.228538105755205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10428.255 -10428.255 -10512.869 -10512.869 327.46401 327.46401 27222.978 27222.978 -1277.218 -1277.218 52000 -10427.105 -10427.105 -10513.732 -10513.732 335.25239 335.25239 27232.504 27232.504 -1702.443 -1702.443 Loop time of 57.9739 on 1 procs for 1000 steps with 2000 atoms Performance: 1.490 ns/day, 16.104 hours/ns, 17.249 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.825 | 57.825 | 57.825 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026013 | 0.026013 | 0.026013 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.11116 | 0.11116 | 0.11116 | 0.0 | 0.19 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223752.0 ave 223752 max 223752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223752 Ave neighs/atom = 111.87600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.543075298373, Press = 0.71291707965047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10427.105 -10427.105 -10513.732 -10513.732 335.25239 335.25239 27232.504 27232.504 -1702.443 -1702.443 53000 -10427.264 -10427.264 -10514.326 -10514.326 336.94018 336.94018 27233.596 27233.596 -1953.9285 -1953.9285 Loop time of 56.7931 on 1 procs for 1000 steps with 2000 atoms Performance: 1.521 ns/day, 15.776 hours/ns, 17.608 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.665 | 56.665 | 56.665 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025819 | 0.025819 | 0.025819 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.090885 | 0.090885 | 0.090885 | 0.0 | 0.16 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223750.0 ave 223750 max 223750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223750 Ave neighs/atom = 111.87500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.551625516188, Press = 1.5120016188449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10427.264 -10427.264 -10514.326 -10514.326 336.94018 336.94018 27233.596 27233.596 -1953.9285 -1953.9285 54000 -10431.181 -10431.181 -10514.575 -10514.575 322.74447 322.74447 27210.251 27210.251 -739.98311 -739.98311 Loop time of 57.8431 on 1 procs for 1000 steps with 2000 atoms Performance: 1.494 ns/day, 16.068 hours/ns, 17.288 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.714 | 57.714 | 57.714 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026699 | 0.026699 | 0.026699 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.091209 | 0.091209 | 0.091209 | 0.0 | 0.16 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223752.0 ave 223752 max 223752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223752 Ave neighs/atom = 111.87600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.479379628423, Press = 3.1285446298537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10431.181 -10431.181 -10514.575 -10514.575 322.74447 322.74447 27210.251 27210.251 -739.98311 -739.98311 55000 -10427.172 -10427.172 -10514.913 -10514.913 339.56586 339.56586 27178.831 27178.831 1158.9319 1158.9319 Loop time of 56.9529 on 1 procs for 1000 steps with 2000 atoms Performance: 1.517 ns/day, 15.820 hours/ns, 17.558 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.823 | 56.823 | 56.823 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026149 | 0.026149 | 0.026149 | 0.0 | 0.05 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.091953 | 0.091953 | 0.091953 | 0.0 | 0.16 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223716.0 ave 223716 max 223716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223716 Ave neighs/atom = 111.85800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.511325768978, Press = 2.13031964995336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10427.172 -10427.172 -10514.913 -10514.913 339.56586 339.56586 27178.831 27178.831 1158.9319 1158.9319 56000 -10427.536 -10427.536 -10513.834 -10513.834 333.98253 333.98253 27178.781 27178.781 1191.3262 1191.3262 Loop time of 57.5547 on 1 procs for 1000 steps with 2000 atoms Performance: 1.501 ns/day, 15.987 hours/ns, 17.375 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.406 | 57.406 | 57.406 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026045 | 0.026045 | 0.026045 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11113 | 0.11113 | 0.11113 | 0.0 | 0.19 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223780.0 ave 223780 max 223780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223780 Ave neighs/atom = 111.89000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.550934047891, Press = 1.24383926226176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10427.536 -10427.536 -10513.834 -10513.834 333.98253 333.98253 27178.781 27178.781 1191.3262 1191.3262 57000 -10426.956 -10426.956 -10515.17 -10515.17 341.39686 341.39686 27179.293 27179.293 1152.3837 1152.3837 Loop time of 57.0319 on 1 procs for 1000 steps with 2000 atoms Performance: 1.515 ns/day, 15.842 hours/ns, 17.534 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.903 | 56.903 | 56.903 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026108 | 0.026108 | 0.026108 | 0.0 | 0.05 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.091323 | 0.091323 | 0.091323 | 0.0 | 0.16 Other | | 0.01166 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223750.0 ave 223750 max 223750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223750 Ave neighs/atom = 111.87500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.626962447135, Press = 0.558757620296973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10426.956 -10426.956 -10515.17 -10515.17 341.39686 341.39686 27179.293 27179.293 1152.3837 1152.3837 58000 -10426.049 -10426.049 -10513.016 -10513.016 336.57061 336.57061 27193.499 27193.499 542.50838 542.50838 Loop time of 56.8928 on 1 procs for 1000 steps with 2000 atoms Performance: 1.519 ns/day, 15.804 hours/ns, 17.577 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.764 | 56.764 | 56.764 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026008 | 0.026008 | 0.026008 | 0.0 | 0.05 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.091044 | 0.091044 | 0.091044 | 0.0 | 0.16 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223782.0 ave 223782 max 223782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223782 Ave neighs/atom = 111.89100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.645284483423, Press = 0.108719840288792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10426.049 -10426.049 -10513.016 -10513.016 336.57061 336.57061 27193.499 27193.499 542.50838 542.50838 59000 -10432.438 -10432.438 -10516.879 -10516.879 326.79605 326.79605 27208.27 27208.27 -814.88046 -814.88046 Loop time of 57.8671 on 1 procs for 1000 steps with 2000 atoms Performance: 1.493 ns/day, 16.074 hours/ns, 17.281 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.735 | 57.735 | 57.735 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025875 | 0.025875 | 0.025875 | 0.0 | 0.04 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.094663 | 0.094663 | 0.094663 | 0.0 | 0.16 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223746.0 ave 223746 max 223746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223746 Ave neighs/atom = 111.87300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.630378616595, Press = -0.40090498442246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10432.438 -10432.438 -10516.879 -10516.879 326.79605 326.79605 27208.27 27208.27 -814.88046 -814.88046 60000 -10427.835 -10427.835 -10514.265 -10514.265 334.49248 334.49248 27250.419 27250.419 -2924.0657 -2924.0657 Loop time of 56.793 on 1 procs for 1000 steps with 2000 atoms Performance: 1.521 ns/day, 15.776 hours/ns, 17.608 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.658 | 56.658 | 56.658 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026454 | 0.026454 | 0.026454 | 0.0 | 0.05 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.097197 | 0.097197 | 0.097197 | 0.0 | 0.17 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223782.0 ave 223782 max 223782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223782 Ave neighs/atom = 111.89100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.608589529169, Press = -0.10595609028298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10427.835 -10427.835 -10514.265 -10514.265 334.49248 334.49248 27250.419 27250.419 -2924.0657 -2924.0657 61000 -10427.308 -10427.308 -10515.121 -10515.121 339.84203 339.84203 27245.916 27245.916 -2595.3205 -2595.3205 Loop time of 56.0921 on 1 procs for 1000 steps with 2000 atoms Performance: 1.540 ns/day, 15.581 hours/ns, 17.828 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.963 | 55.963 | 55.963 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02582 | 0.02582 | 0.02582 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.091299 | 0.091299 | 0.091299 | 0.0 | 0.16 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223702.0 ave 223702 max 223702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223702 Ave neighs/atom = 111.85100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.616212331091, Press = 1.0153937018075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10427.308 -10427.308 -10515.121 -10515.121 339.84203 339.84203 27245.916 27245.916 -2595.3205 -2595.3205 62000 -10428.5 -10428.5 -10512.587 -10512.587 325.42289 325.42289 27220.827 27220.827 -1051.5212 -1051.5212 Loop time of 57.2465 on 1 procs for 1000 steps with 2000 atoms Performance: 1.509 ns/day, 15.902 hours/ns, 17.468 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.115 | 57.115 | 57.115 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026538 | 0.026538 | 0.026538 | 0.0 | 0.05 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.093452 | 0.093452 | 0.093452 | 0.0 | 0.16 Other | | 0.0116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223748.0 ave 223748 max 223748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223748 Ave neighs/atom = 111.87400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.641688536968, Press = 1.6391947555181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10428.5 -10428.5 -10512.587 -10512.587 325.42289 325.42289 27220.827 27220.827 -1051.5212 -1051.5212 63000 -10425.094 -10425.094 -10512.052 -10512.052 336.5365 336.5365 27200.888 27200.888 168.27937 168.27937 Loop time of 57.7262 on 1 procs for 1000 steps with 2000 atoms Performance: 1.497 ns/day, 16.035 hours/ns, 17.323 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.595 | 57.595 | 57.595 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025834 | 0.025834 | 0.025834 | 0.0 | 0.04 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.093537 | 0.093537 | 0.093537 | 0.0 | 0.16 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223790.0 ave 223790 max 223790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223790 Ave neighs/atom = 111.89500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.676221980184, Press = 1.63162623788492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10425.094 -10425.094 -10512.052 -10512.052 336.5365 336.5365 27200.888 27200.888 168.27937 168.27937 64000 -10428.914 -10428.914 -10514.396 -10514.396 330.82125 330.82125 27181.188 27181.188 958.14555 958.14555 Loop time of 57.7086 on 1 procs for 1000 steps with 2000 atoms Performance: 1.497 ns/day, 16.030 hours/ns, 17.328 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.56 | 57.56 | 57.56 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045761 | 0.045761 | 0.045761 | 0.0 | 0.08 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.091594 | 0.091594 | 0.091594 | 0.0 | 0.16 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223714.0 ave 223714 max 223714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223714 Ave neighs/atom = 111.85700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.668189298916, Press = 1.6115887353592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10428.914 -10428.914 -10514.396 -10514.396 330.82125 330.82125 27181.188 27181.188 958.14555 958.14555 65000 -10429.506 -10429.506 -10514.658 -10514.658 329.54749 329.54749 27152.543 27152.543 2678.6306 2678.6306 Loop time of 56.8215 on 1 procs for 1000 steps with 2000 atoms Performance: 1.521 ns/day, 15.784 hours/ns, 17.599 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.692 | 56.692 | 56.692 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026459 | 0.026459 | 0.026459 | 0.0 | 0.05 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.091168 | 0.091168 | 0.091168 | 0.0 | 0.16 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223764.0 ave 223764 max 223764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223764 Ave neighs/atom = 111.88200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.654170496435, Press = 1.13486944273493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10429.506 -10429.506 -10514.658 -10514.658 329.54749 329.54749 27152.543 27152.543 2678.6306 2678.6306 66000 -10425.562 -10425.562 -10511.972 -10511.972 334.41404 334.41404 27161.23 27161.23 2357.3677 2357.3677 Loop time of 57.9974 on 1 procs for 1000 steps with 2000 atoms Performance: 1.490 ns/day, 16.110 hours/ns, 17.242 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.868 | 57.868 | 57.868 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026162 | 0.026162 | 0.026162 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.091981 | 0.091981 | 0.091981 | 0.0 | 0.16 Other | | 0.01133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223794.0 ave 223794 max 223794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223794 Ave neighs/atom = 111.89700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.621384067651, Press = 0.377130844889975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10425.562 -10425.562 -10511.972 -10511.972 334.41404 334.41404 27161.23 27161.23 2357.3677 2357.3677 67000 -10429.766 -10429.766 -10515.901 -10515.901 333.35055 333.35055 27182.234 27182.234 946.4589 946.4589 Loop time of 57.4527 on 1 procs for 1000 steps with 2000 atoms Performance: 1.504 ns/day, 15.959 hours/ns, 17.406 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.325 | 57.325 | 57.325 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025986 | 0.025986 | 0.025986 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090644 | 0.090644 | 0.090644 | 0.0 | 0.16 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223788.0 ave 223788 max 223788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223788 Ave neighs/atom = 111.89400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.635463301642, Press = -0.17925068425668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10429.766 -10429.766 -10515.901 -10515.901 333.35055 333.35055 27182.234 27182.234 946.4589 946.4589 68000 -10428.782 -10428.782 -10514.111 -10514.111 330.23184 330.23184 27206.528 27206.528 -351.26972 -351.26972 Loop time of 57.3728 on 1 procs for 1000 steps with 2000 atoms Performance: 1.506 ns/day, 15.937 hours/ns, 17.430 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.209 | 57.209 | 57.209 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041123 | 0.041123 | 0.041123 | 0.0 | 0.07 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.11077 | 0.11077 | 0.11077 | 0.0 | 0.19 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223824.0 ave 223824 max 223824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223824 Ave neighs/atom = 111.91200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.622623704655, Press = -0.0135405016535886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10428.782 -10428.782 -10514.111 -10514.111 330.23184 330.23184 27206.528 27206.528 -351.26972 -351.26972 69000 -10433.097 -10433.097 -10516.369 -10516.369 322.27175 322.27175 27210.08 27210.08 -920.36245 -920.36245 Loop time of 58.6615 on 1 procs for 1000 steps with 2000 atoms Performance: 1.473 ns/day, 16.295 hours/ns, 17.047 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.533 | 58.533 | 58.533 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026085 | 0.026085 | 0.026085 | 0.0 | 0.04 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.090722 | 0.090722 | 0.090722 | 0.0 | 0.15 Other | | 0.01153 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223808.0 ave 223808 max 223808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223808 Ave neighs/atom = 111.90400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.62422167464, Press = 0.206058077896452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10433.097 -10433.097 -10516.369 -10516.369 322.27175 322.27175 27210.08 27210.08 -920.36245 -920.36245 70000 -10426.21 -10426.21 -10511.024 -10511.024 328.24189 328.24189 27218.53 27218.53 -820.65187 -820.65187 Loop time of 58.5056 on 1 procs for 1000 steps with 2000 atoms Performance: 1.477 ns/day, 16.252 hours/ns, 17.092 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.377 | 58.377 | 58.377 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025983 | 0.025983 | 0.025983 | 0.0 | 0.04 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.09071 | 0.09071 | 0.09071 | 0.0 | 0.16 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223778.0 ave 223778 max 223778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223778 Ave neighs/atom = 111.88900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.599853990328, Press = 0.565178330326795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10426.21 -10426.21 -10511.024 -10511.024 328.24189 328.24189 27218.53 27218.53 -820.65187 -820.65187 71000 -10429.635 -10429.635 -10515.247 -10515.247 331.32837 331.32837 27204.617 27204.617 -412.13957 -412.13957 Loop time of 59.1477 on 1 procs for 1000 steps with 2000 atoms Performance: 1.461 ns/day, 16.430 hours/ns, 16.907 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.99 | 58.99 | 58.99 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026023 | 0.026023 | 0.026023 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.1159 | 0.1159 | 0.1159 | 0.0 | 0.20 Other | | 0.01612 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223764.0 ave 223764 max 223764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223764 Ave neighs/atom = 111.88200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.578366202375, Press = 0.576016092210544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10429.635 -10429.635 -10515.247 -10515.247 331.32837 331.32837 27204.617 27204.617 -412.13957 -412.13957 72000 -10425.698 -10425.698 -10511.221 -10511.221 330.98309 330.98309 27205.028 27205.028 -9.1487495 -9.1487495 Loop time of 58.035 on 1 procs for 1000 steps with 2000 atoms Performance: 1.489 ns/day, 16.121 hours/ns, 17.231 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.897 | 57.897 | 57.897 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025836 | 0.025836 | 0.025836 | 0.0 | 0.04 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.10065 | 0.10065 | 0.10065 | 0.0 | 0.17 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223772.0 ave 223772 max 223772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223772 Ave neighs/atom = 111.88600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.588197070083, Press = 0.68295369055145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10425.698 -10425.698 -10511.221 -10511.221 330.98309 330.98309 27205.028 27205.028 -9.1487495 -9.1487495 73000 -10429.907 -10429.907 -10513.963 -10513.963 325.30578 325.30578 27186.734 27186.734 682.19234 682.19234 Loop time of 55.9934 on 1 procs for 1000 steps with 2000 atoms Performance: 1.543 ns/day, 15.554 hours/ns, 17.859 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.865 | 55.865 | 55.865 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025941 | 0.025941 | 0.025941 | 0.0 | 0.05 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.091345 | 0.091345 | 0.091345 | 0.0 | 0.16 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223756.0 ave 223756 max 223756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223756 Ave neighs/atom = 111.87800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.645203986783, Press = 0.901919326219828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10429.907 -10429.907 -10513.963 -10513.963 325.30578 325.30578 27186.734 27186.734 682.19234 682.19234 74000 -10427.793 -10427.793 -10513.575 -10513.575 331.98217 331.98217 27164.699 27164.699 1996.1061 1996.1061 Loop time of 57.2195 on 1 procs for 1000 steps with 2000 atoms Performance: 1.510 ns/day, 15.894 hours/ns, 17.477 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.068 | 57.068 | 57.068 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045979 | 0.045979 | 0.045979 | 0.0 | 0.08 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.094074 | 0.094074 | 0.094074 | 0.0 | 0.16 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223750.0 ave 223750 max 223750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223750 Ave neighs/atom = 111.87500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.656573380522, Press = 0.758254805922356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10427.793 -10427.793 -10513.575 -10513.575 331.98217 331.98217 27164.699 27164.699 1996.1061 1996.1061 75000 -10429.445 -10429.445 -10513.732 -10513.732 326.2001 326.2001 27149.731 27149.731 2913.8307 2913.8307 Loop time of 55.8032 on 1 procs for 1000 steps with 2000 atoms Performance: 1.548 ns/day, 15.501 hours/ns, 17.920 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.654 | 55.654 | 55.654 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026063 | 0.026063 | 0.026063 | 0.0 | 0.05 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.11132 | 0.11132 | 0.11132 | 0.0 | 0.20 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223750.0 ave 223750 max 223750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223750 Ave neighs/atom = 111.87500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.664555325404, Press = 0.0147228534667689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10429.445 -10429.445 -10513.732 -10513.732 326.2001 326.2001 27149.731 27149.731 2913.8307 2913.8307 76000 -10425.163 -10425.163 -10510.503 -10510.503 330.2751 330.2751 27187.887 27187.887 945.54456 945.54456 Loop time of 57.0483 on 1 procs for 1000 steps with 2000 atoms Performance: 1.515 ns/day, 15.847 hours/ns, 17.529 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.919 | 56.919 | 56.919 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026399 | 0.026399 | 0.026399 | 0.0 | 0.05 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.091231 | 0.091231 | 0.091231 | 0.0 | 0.16 Other | | 0.01158 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223742.0 ave 223742 max 223742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223742 Ave neighs/atom = 111.87100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.673338208894, Press = -0.386722909188311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10425.163 -10425.163 -10510.503 -10510.503 330.2751 330.2751 27187.887 27187.887 945.54456 945.54456 77000 -10428.304 -10428.304 -10513.671 -10513.671 330.37848 330.37848 27206.732 27206.732 -559.90539 -559.90539 Loop time of 57.9164 on 1 procs for 1000 steps with 2000 atoms Performance: 1.492 ns/day, 16.088 hours/ns, 17.266 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.786 | 57.786 | 57.786 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027218 | 0.027218 | 0.027218 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.091237 | 0.091237 | 0.091237 | 0.0 | 0.16 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223704.0 ave 223704 max 223704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223704 Ave neighs/atom = 111.85200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.676385160618, Press = -0.0494622622209891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10428.304 -10428.304 -10513.671 -10513.671 330.37848 330.37848 27206.732 27206.732 -559.90539 -559.90539 78000 -10430.102 -10430.102 -10513.927 -10513.927 324.41297 324.41297 27207.028 27207.028 -405.21785 -405.21785 Loop time of 57.3275 on 1 procs for 1000 steps with 2000 atoms Performance: 1.507 ns/day, 15.924 hours/ns, 17.444 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.198 | 57.198 | 57.198 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027714 | 0.027714 | 0.027714 | 0.0 | 0.05 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.090718 | 0.090718 | 0.090718 | 0.0 | 0.16 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223706.0 ave 223706 max 223706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223706 Ave neighs/atom = 111.85300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.681187719718, Press = 0.392407096831743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10430.102 -10430.102 -10513.927 -10513.927 324.41297 324.41297 27207.028 27207.028 -405.21785 -405.21785 79000 -10426.002 -10426.002 -10514 -10514 340.55885 340.55885 27211.818 27211.818 -579.94987 -579.94987 Loop time of 55.7974 on 1 procs for 1000 steps with 2000 atoms Performance: 1.548 ns/day, 15.499 hours/ns, 17.922 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.664 | 55.664 | 55.664 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025925 | 0.025925 | 0.025925 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.095876 | 0.095876 | 0.095876 | 0.0 | 0.17 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223766.0 ave 223766 max 223766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223766 Ave neighs/atom = 111.88300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.705906177332, Press = 0.455982700667216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10426.002 -10426.002 -10514 -10514 340.55885 340.55885 27211.818 27211.818 -579.94987 -579.94987 80000 -10427.096 -10427.096 -10513.827 -10513.827 335.65942 335.65942 27210.904 27210.904 -520.39993 -520.39993 Loop time of 55.6186 on 1 procs for 1000 steps with 2000 atoms Performance: 1.553 ns/day, 15.450 hours/ns, 17.980 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.473 | 55.473 | 55.473 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025786 | 0.025786 | 0.025786 | 0.0 | 0.05 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.091464 | 0.091464 | 0.091464 | 0.0 | 0.16 Other | | 0.02782 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223764.0 ave 223764 max 223764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223764 Ave neighs/atom = 111.88200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.73139995655, Press = 0.814213835640918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10427.096 -10427.096 -10513.827 -10513.827 335.65942 335.65942 27210.904 27210.904 -520.39993 -520.39993 81000 -10430.944 -10430.944 -10515.672 -10515.672 327.90428 327.90428 27193.039 27193.039 176.84943 176.84943 Loop time of 55.0609 on 1 procs for 1000 steps with 2000 atoms Performance: 1.569 ns/day, 15.295 hours/ns, 18.162 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.932 | 54.932 | 54.932 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02607 | 0.02607 | 0.02607 | 0.0 | 0.05 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.091566 | 0.091566 | 0.091566 | 0.0 | 0.17 Other | | 0.01161 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223808.0 ave 223808 max 223808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223808 Ave neighs/atom = 111.90400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.763336247949, Press = 1.00741917922426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10430.944 -10430.944 -10515.672 -10515.672 327.90428 327.90428 27193.039 27193.039 176.84943 176.84943 82000 -10429.357 -10429.357 -10514.044 -10514.044 327.74439 327.74439 27169.203 27169.203 1778.4405 1778.4405 Loop time of 57.0249 on 1 procs for 1000 steps with 2000 atoms Performance: 1.515 ns/day, 15.840 hours/ns, 17.536 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.896 | 56.896 | 56.896 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026189 | 0.026189 | 0.026189 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090817 | 0.090817 | 0.090817 | 0.0 | 0.16 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223782.0 ave 223782 max 223782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223782 Ave neighs/atom = 111.89100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.760859066677, Press = 0.876482120853879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10429.357 -10429.357 -10514.044 -10514.044 327.74439 327.74439 27169.203 27169.203 1778.4405 1778.4405 83000 -10430.744 -10430.744 -10515.667 -10515.667 328.66325 328.66325 27155.64 27155.64 2348.3376 2348.3376 Loop time of 58.983 on 1 procs for 1000 steps with 2000 atoms Performance: 1.465 ns/day, 16.384 hours/ns, 16.954 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.829 | 58.829 | 58.829 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026116 | 0.026116 | 0.026116 | 0.0 | 0.04 Output | 6.34e-05 | 6.34e-05 | 6.34e-05 | 0.0 | 0.00 Modify | 0.11564 | 0.11564 | 0.11564 | 0.0 | 0.20 Other | | 0.0119 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223752.0 ave 223752 max 223752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223752 Ave neighs/atom = 111.87600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.731304828597, Press = 0.436085288671884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10430.744 -10430.744 -10515.667 -10515.667 328.66325 328.66325 27155.64 27155.64 2348.3376 2348.3376 84000 -10426.773 -10426.773 -10515.569 -10515.569 343.64939 343.64939 27171.518 27171.518 1637.8724 1637.8724 Loop time of 57.5143 on 1 procs for 1000 steps with 2000 atoms Performance: 1.502 ns/day, 15.976 hours/ns, 17.387 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.386 | 57.386 | 57.386 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025897 | 0.025897 | 0.025897 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090479 | 0.090479 | 0.090479 | 0.0 | 0.16 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223832.0 ave 223832 max 223832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223832 Ave neighs/atom = 111.91600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.741880204815, Press = -0.0188095141935558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10426.773 -10426.773 -10515.569 -10515.569 343.64939 343.64939 27171.518 27171.518 1637.8724 1637.8724 85000 -10428.575 -10428.575 -10516.193 -10516.193 339.08901 339.08901 27193.719 27193.719 314.29493 314.29493 Loop time of 56.0363 on 1 procs for 1000 steps with 2000 atoms Performance: 1.542 ns/day, 15.566 hours/ns, 17.846 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.908 | 55.908 | 55.908 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02581 | 0.02581 | 0.02581 | 0.0 | 0.05 Output | 3.95e-05 | 3.95e-05 | 3.95e-05 | 0.0 | 0.00 Modify | 0.091098 | 0.091098 | 0.091098 | 0.0 | 0.16 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223808.0 ave 223808 max 223808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223808 Ave neighs/atom = 111.90400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.74305067214, Press = -0.621411710445547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10428.575 -10428.575 -10516.193 -10516.193 339.08901 339.08901 27193.719 27193.719 314.29493 314.29493 86000 -10425.704 -10425.704 -10512.15 -10512.15 334.55409 334.55409 27241.677 27241.677 -2132.4868 -2132.4868 Loop time of 57.1939 on 1 procs for 1000 steps with 2000 atoms Performance: 1.511 ns/day, 15.887 hours/ns, 17.484 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.031 | 57.031 | 57.031 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036893 | 0.036893 | 0.036893 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.11458 | 0.11458 | 0.11458 | 0.0 | 0.20 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223842.0 ave 223842 max 223842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223842 Ave neighs/atom = 111.92100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.757573912785, Press = -0.734119821832144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10425.704 -10425.704 -10512.15 -10512.15 334.55409 334.55409 27241.677 27241.677 -2132.4868 -2132.4868 87000 -10428.46 -10428.46 -10512.67 -10512.67 325.90159 325.90159 27238.193 27238.193 -2076.058 -2076.058 Loop time of 55.8989 on 1 procs for 1000 steps with 2000 atoms Performance: 1.546 ns/day, 15.527 hours/ns, 17.889 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.771 | 55.771 | 55.771 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025738 | 0.025738 | 0.025738 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.090769 | 0.090769 | 0.090769 | 0.0 | 0.16 Other | | 0.01143 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223704.0 ave 223704 max 223704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223704 Ave neighs/atom = 111.85200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.774916793944, Press = 0.220630349124435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10428.46 -10428.46 -10512.67 -10512.67 325.90159 325.90159 27238.193 27238.193 -2076.058 -2076.058 88000 -10427.28 -10427.28 -10514.238 -10514.238 336.5363 336.5363 27219.173 27219.173 -971.60033 -971.60033 Loop time of 57.0896 on 1 procs for 1000 steps with 2000 atoms Performance: 1.513 ns/day, 15.858 hours/ns, 17.516 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.961 | 56.961 | 56.961 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025983 | 0.025983 | 0.025983 | 0.0 | 0.05 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.090671 | 0.090671 | 0.090671 | 0.0 | 0.16 Other | | 0.01139 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223778.0 ave 223778 max 223778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223778 Ave neighs/atom = 111.88900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.813599166159, Press = 0.61911604640892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10427.28 -10427.28 -10514.238 -10514.238 336.5363 336.5363 27219.173 27219.173 -971.60033 -971.60033 89000 -10430.345 -10430.345 -10516.034 -10516.034 331.62495 331.62495 27205.954 27205.954 -445.39124 -445.39124 Loop time of 58.1885 on 1 procs for 1000 steps with 2000 atoms Performance: 1.485 ns/day, 16.163 hours/ns, 17.186 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.06 | 58.06 | 58.06 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.091312 | 0.091312 | 0.091312 | 0.0 | 0.16 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223792.0 ave 223792 max 223792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223792 Ave neighs/atom = 111.89600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.808153152277, Press = 0.750310716268022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10430.345 -10430.345 -10516.034 -10516.034 331.62495 331.62495 27205.954 27205.954 -445.39124 -445.39124 90000 -10430.027 -10430.027 -10514.233 -10514.233 325.88739 325.88739 27185.238 27185.238 941.49249 941.49249 Loop time of 57.2762 on 1 procs for 1000 steps with 2000 atoms Performance: 1.508 ns/day, 15.910 hours/ns, 17.459 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.147 | 57.147 | 57.147 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026217 | 0.026217 | 0.026217 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.091186 | 0.091186 | 0.091186 | 0.0 | 0.16 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223774.0 ave 223774 max 223774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223774 Ave neighs/atom = 111.88700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.816866537989, Press = 1.02511522686142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -10430.027 -10430.027 -10514.233 -10514.233 325.88739 325.88739 27185.238 27185.238 941.49249 941.49249 91000 -10427.334 -10427.334 -10514.3 -10514.3 336.5664 336.5664 27137.203 27137.203 3783.5621 3783.5621 Loop time of 54.3207 on 1 procs for 1000 steps with 2000 atoms Performance: 1.591 ns/day, 15.089 hours/ns, 18.409 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.192 | 54.192 | 54.192 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025762 | 0.025762 | 0.025762 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090976 | 0.090976 | 0.090976 | 0.0 | 0.17 Other | | 0.01143 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223856.0 ave 223856 max 223856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223856 Ave neighs/atom = 111.92800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.844526792656, Press = 0.954655140150448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -10427.334 -10427.334 -10514.3 -10514.3 336.5664 336.5664 27137.203 27137.203 3783.5621 3783.5621 92000 -10429.404 -10429.404 -10516.046 -10516.046 335.31648 335.31648 27152.475 27152.475 2610.7068 2610.7068 Loop time of 53.4869 on 1 procs for 1000 steps with 2000 atoms Performance: 1.615 ns/day, 14.857 hours/ns, 18.696 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.359 | 53.359 | 53.359 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025984 | 0.025984 | 0.025984 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.090931 | 0.090931 | 0.090931 | 0.0 | 0.17 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223816.0 ave 223816 max 223816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223816 Ave neighs/atom = 111.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.82533395852, Press = 0.253643209371027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -10429.404 -10429.404 -10516.046 -10516.046 335.31648 335.31648 27152.475 27152.475 2610.7068 2610.7068 93000 -10431.643 -10431.643 -10515.651 -10515.651 325.11766 325.11766 27178.873 27178.873 1087.4364 1087.4364 Loop time of 53.5866 on 1 procs for 1000 steps with 2000 atoms Performance: 1.612 ns/day, 14.885 hours/ns, 18.661 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.459 | 53.459 | 53.459 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025904 | 0.025904 | 0.025904 | 0.0 | 0.05 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.090497 | 0.090497 | 0.090497 | 0.0 | 0.17 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223828.0 ave 223828 max 223828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223828 Ave neighs/atom = 111.91400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.832600051567, Press = 0.0539720270392037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -10431.643 -10431.643 -10515.651 -10515.651 325.11766 325.11766 27178.873 27178.873 1087.4364 1087.4364 94000 -10426.817 -10426.817 -10513.796 -10513.796 336.61819 336.61819 27201.242 27201.242 61.425446 61.425446 Loop time of 53.6507 on 1 procs for 1000 steps with 2000 atoms Performance: 1.610 ns/day, 14.903 hours/ns, 18.639 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.523 | 53.523 | 53.523 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025652 | 0.025652 | 0.025652 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090746 | 0.090746 | 0.090746 | 0.0 | 0.17 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223764.0 ave 223764 max 223764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223764 Ave neighs/atom = 111.88200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.80760625773, Press = -0.0441931031317307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -10426.817 -10426.817 -10513.796 -10513.796 336.61819 336.61819 27201.242 27201.242 61.425446 61.425446 95000 -10432.912 -10432.912 -10515.99 -10515.99 321.52154 321.52154 27214.244 27214.244 -1145.7826 -1145.7826 Loop time of 53.8038 on 1 procs for 1000 steps with 2000 atoms Performance: 1.606 ns/day, 14.945 hours/ns, 18.586 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.675 | 53.675 | 53.675 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025903 | 0.025903 | 0.025903 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.091018 | 0.091018 | 0.091018 | 0.0 | 0.17 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223766.0 ave 223766 max 223766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223766 Ave neighs/atom = 111.88300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.78201690037, Press = 0.00945007080350951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -10432.912 -10432.912 -10515.99 -10515.99 321.52154 321.52154 27214.244 27214.244 -1145.7826 -1145.7826 96000 -10426.99 -10426.99 -10513.522 -10513.522 334.89011 334.89011 27276.426 27276.426 -4297.6294 -4297.6294 Loop time of 54.1058 on 1 procs for 1000 steps with 2000 atoms Performance: 1.597 ns/day, 15.029 hours/ns, 18.482 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.977 | 53.977 | 53.977 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025793 | 0.025793 | 0.025793 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.091383 | 0.091383 | 0.091383 | 0.0 | 0.17 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223786.0 ave 223786 max 223786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223786 Ave neighs/atom = 111.89300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.770181065387, Press = 0.183165015647156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -10426.99 -10426.99 -10513.522 -10513.522 334.89011 334.89011 27276.426 27276.426 -4297.6294 -4297.6294 97000 -10425.206 -10425.206 -10511.64 -10511.64 334.50949 334.50949 27250.462 27250.462 -2512.8225 -2512.8225 Loop time of 53.3114 on 1 procs for 1000 steps with 2000 atoms Performance: 1.621 ns/day, 14.809 hours/ns, 18.758 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.184 | 53.184 | 53.184 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025778 | 0.025778 | 0.025778 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090683 | 0.090683 | 0.090683 | 0.0 | 0.17 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223688.0 ave 223688 max 223688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223688 Ave neighs/atom = 111.84400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.753494162091, Press = 0.935391623123796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -10425.206 -10425.206 -10511.64 -10511.64 334.50949 334.50949 27250.462 27250.462 -2512.8225 -2512.8225 98000 -10429.766 -10429.766 -10514.72 -10514.72 328.78113 328.78113 27205.514 27205.514 -450.28825 -450.28825 Loop time of 53.5864 on 1 procs for 1000 steps with 2000 atoms Performance: 1.612 ns/day, 14.885 hours/ns, 18.661 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.459 | 53.459 | 53.459 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02567 | 0.02567 | 0.02567 | 0.0 | 0.05 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.090555 | 0.090555 | 0.090555 | 0.0 | 0.17 Other | | 0.01139 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223756.0 ave 223756 max 223756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223756 Ave neighs/atom = 111.87800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.773674309029, Press = 0.911353713187612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -10429.766 -10429.766 -10514.72 -10514.72 328.78113 328.78113 27205.514 27205.514 -450.28825 -450.28825 99000 -10424.666 -10424.666 -10512.63 -10512.63 340.43027 340.43027 27190.908 27190.908 683.95695 683.95695 Loop time of 53.7964 on 1 procs for 1000 steps with 2000 atoms Performance: 1.606 ns/day, 14.943 hours/ns, 18.589 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.668 | 53.668 | 53.668 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026029 | 0.026029 | 0.026029 | 0.0 | 0.05 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.090925 | 0.090925 | 0.090925 | 0.0 | 0.17 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223778.0 ave 223778 max 223778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223778 Ave neighs/atom = 111.88900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.789052692969, Press = 0.73926103549951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -10424.666 -10424.666 -10512.63 -10512.63 340.43027 340.43027 27190.908 27190.908 683.95695 683.95695 100000 -10428.167 -10428.167 -10515.723 -10515.723 338.85086 338.85086 27176.9 27176.9 1195.9363 1195.9363 Loop time of 53.838 on 1 procs for 1000 steps with 2000 atoms Performance: 1.605 ns/day, 14.955 hours/ns, 18.574 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.709 | 53.709 | 53.709 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025962 | 0.025962 | 0.025962 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.091107 | 0.091107 | 0.091107 | 0.0 | 0.17 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223718.0 ave 223718 max 223718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223718 Ave neighs/atom = 111.85900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.812550352704, Press = 0.594043564046604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -10428.167 -10428.167 -10515.723 -10515.723 338.85086 338.85086 27176.9 27176.9 1195.9363 1195.9363 101000 -10428.283 -10428.283 -10512.172 -10512.172 324.65775 324.65775 27160.478 27160.478 2390.6657 2390.6657 Loop time of 53.75 on 1 procs for 1000 steps with 2000 atoms Performance: 1.607 ns/day, 14.931 hours/ns, 18.605 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.622 | 53.622 | 53.622 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025828 | 0.025828 | 0.025828 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090773 | 0.090773 | 0.090773 | 0.0 | 0.17 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223798.0 ave 223798 max 223798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223798 Ave neighs/atom = 111.89900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.84286293492, Press = 0.31767277879893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -10428.283 -10428.283 -10512.172 -10512.172 324.65775 324.65775 27160.478 27160.478 2390.6657 2390.6657 102000 -10425.208 -10425.208 -10514.435 -10514.435 345.31482 345.31482 27151.722 27151.722 2861.1378 2861.1378 Loop time of 53.8602 on 1 procs for 1000 steps with 2000 atoms Performance: 1.604 ns/day, 14.961 hours/ns, 18.567 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.731 | 53.731 | 53.731 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025637 | 0.025637 | 0.025637 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.092033 | 0.092033 | 0.092033 | 0.0 | 0.17 Other | | 0.01134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223768.0 ave 223768 max 223768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223768 Ave neighs/atom = 111.88400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.84004138643, Press = -0.463176366752063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -10425.208 -10425.208 -10514.435 -10514.435 345.31482 345.31482 27151.722 27151.722 2861.1378 2861.1378 103000 -10427.861 -10427.861 -10514.225 -10514.225 334.23871 334.23871 27200.434 27200.434 77.422165 77.422165 Loop time of 53.6653 on 1 procs for 1000 steps with 2000 atoms Performance: 1.610 ns/day, 14.907 hours/ns, 18.634 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.537 | 53.537 | 53.537 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026018 | 0.026018 | 0.026018 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.090767 | 0.090767 | 0.090767 | 0.0 | 0.17 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223800.0 ave 223800 max 223800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223800 Ave neighs/atom = 111.90000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.856963679463, Press = -0.460778963646357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -10427.861 -10427.861 -10514.225 -10514.225 334.23871 334.23871 27200.434 27200.434 77.422165 77.422165 104000 -10428.991 -10428.991 -10513.543 -10513.543 327.22685 327.22685 27220.363 27220.363 -1176.6411 -1176.6411 Loop time of 53.7577 on 1 procs for 1000 steps with 2000 atoms Performance: 1.607 ns/day, 14.933 hours/ns, 18.602 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.628 | 53.628 | 53.628 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028116 | 0.028116 | 0.028116 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090664 | 0.090664 | 0.090664 | 0.0 | 0.17 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223752.0 ave 223752 max 223752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223752 Ave neighs/atom = 111.87600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.885270867595, Press = -0.0127697946899426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -10428.991 -10428.991 -10513.543 -10513.543 327.22685 327.22685 27220.363 27220.363 -1176.6411 -1176.6411 105000 -10424.409 -10424.409 -10515.284 -10515.284 351.69668 351.69668 27231.179 27231.179 -1569.9431 -1569.9431 Loop time of 53.7214 on 1 procs for 1000 steps with 2000 atoms Performance: 1.608 ns/day, 14.923 hours/ns, 18.615 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.593 | 53.593 | 53.593 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02596 | 0.02596 | 0.02596 | 0.0 | 0.05 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.091029 | 0.091029 | 0.091029 | 0.0 | 0.17 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223780.0 ave 223780 max 223780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223780 Ave neighs/atom = 111.89000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.885366029174, Press = 0.372101141697886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -10424.409 -10424.409 -10515.284 -10515.284 351.69668 351.69668 27231.179 27231.179 -1569.9431 -1569.9431 106000 -10428.036 -10428.036 -10514.24 -10514.24 333.617 333.617 27223.189 27223.189 -1245.978 -1245.978 Loop time of 53.7882 on 1 procs for 1000 steps with 2000 atoms Performance: 1.606 ns/day, 14.941 hours/ns, 18.591 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.66 | 53.66 | 53.66 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025694 | 0.025694 | 0.025694 | 0.0 | 0.05 Output | 5.85e-05 | 5.85e-05 | 5.85e-05 | 0.0 | 0.00 Modify | 0.090859 | 0.090859 | 0.090859 | 0.0 | 0.17 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223772.0 ave 223772 max 223772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223772 Ave neighs/atom = 111.88600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.888802943552, Press = 0.510100908338868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -10428.036 -10428.036 -10514.24 -10514.24 333.617 333.617 27223.189 27223.189 -1245.978 -1245.978 107000 -10429.994 -10429.994 -10515.724 -10515.724 331.78471 331.78471 27214.888 27214.888 -956.93433 -956.93433 Loop time of 53.6863 on 1 procs for 1000 steps with 2000 atoms Performance: 1.609 ns/day, 14.913 hours/ns, 18.627 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.558 | 53.558 | 53.558 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025763 | 0.025763 | 0.025763 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.090952 | 0.090952 | 0.090952 | 0.0 | 0.17 Other | | 0.01153 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223750.0 ave 223750 max 223750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223750 Ave neighs/atom = 111.87500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.895353564392, Press = 0.758083858810434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -10429.994 -10429.994 -10515.724 -10515.724 331.78471 331.78471 27214.888 27214.888 -956.93433 -956.93433 108000 -10430.872 -10430.872 -10516.376 -10516.376 330.90636 330.90636 27190.288 27190.288 357.72447 357.72447 Loop time of 54.0215 on 1 procs for 1000 steps with 2000 atoms Performance: 1.599 ns/day, 15.006 hours/ns, 18.511 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.894 | 53.894 | 53.894 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025838 | 0.025838 | 0.025838 | 0.0 | 0.05 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.090698 | 0.090698 | 0.090698 | 0.0 | 0.17 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223756.0 ave 223756 max 223756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223756 Ave neighs/atom = 111.87800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907115724911, Press = 1.27275294031134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -10430.872 -10430.872 -10516.376 -10516.376 330.90636 330.90636 27190.288 27190.288 357.72447 357.72447 109000 -10427.231 -10427.231 -10513.742 -10513.742 334.80533 334.80533 27159.082 27159.082 2524.189 2524.189 Loop time of 53.7614 on 1 procs for 1000 steps with 2000 atoms Performance: 1.607 ns/day, 14.934 hours/ns, 18.601 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.634 | 53.634 | 53.634 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025746 | 0.025746 | 0.025746 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.090633 | 0.090633 | 0.090633 | 0.0 | 0.17 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223788.0 ave 223788 max 223788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223788 Ave neighs/atom = 111.89400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.877091668889, Press = 1.11314351066489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -10427.231 -10427.231 -10513.742 -10513.742 334.80533 334.80533 27159.082 27159.082 2524.189 2524.189 110000 -10430.517 -10430.517 -10515.855 -10515.855 330.26603 330.26603 27168.08 27168.08 1741.6122 1741.6122 Loop time of 53.9337 on 1 procs for 1000 steps with 2000 atoms Performance: 1.602 ns/day, 14.982 hours/ns, 18.541 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.805 | 53.805 | 53.805 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026126 | 0.026126 | 0.026126 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.09074 | 0.09074 | 0.09074 | 0.0 | 0.17 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223806.0 ave 223806 max 223806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223806 Ave neighs/atom = 111.90300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.864453191516, Press = 0.463455415999876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -10430.517 -10430.517 -10515.855 -10515.855 330.26603 330.26603 27168.08 27168.08 1741.6122 1741.6122 111000 -10426.337 -10426.337 -10513.127 -10513.127 335.88616 335.88616 27191.882 27191.882 644.5085 644.5085 Loop time of 53.6023 on 1 procs for 1000 steps with 2000 atoms Performance: 1.612 ns/day, 14.890 hours/ns, 18.656 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.474 | 53.474 | 53.474 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025894 | 0.025894 | 0.025894 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.090276 | 0.090276 | 0.090276 | 0.0 | 0.17 Other | | 0.01186 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223840.0 ave 223840 max 223840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223840 Ave neighs/atom = 111.92000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.856608079064, Press = 0.301519421890075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -10426.337 -10426.337 -10513.127 -10513.127 335.88616 335.88616 27191.882 27191.882 644.5085 644.5085 112000 -10431.365 -10431.365 -10515.371 -10515.371 325.11472 325.11472 27190.839 27190.839 374.39616 374.39616 Loop time of 53.6471 on 1 procs for 1000 steps with 2000 atoms Performance: 1.611 ns/day, 14.902 hours/ns, 18.640 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.519 | 53.519 | 53.519 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025798 | 0.025798 | 0.025798 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.090483 | 0.090483 | 0.090483 | 0.0 | 0.17 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223810.0 ave 223810 max 223810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223810 Ave neighs/atom = 111.90500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.833698049659, Press = 0.119309146880047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -10431.365 -10431.365 -10515.371 -10515.371 325.11472 325.11472 27190.839 27190.839 374.39616 374.39616 113000 -10427.872 -10427.872 -10515.276 -10515.276 338.2628 338.2628 27219.075 27219.075 -1018.7904 -1018.7904 Loop time of 53.4826 on 1 procs for 1000 steps with 2000 atoms Performance: 1.615 ns/day, 14.856 hours/ns, 18.698 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.354 | 53.354 | 53.354 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025868 | 0.025868 | 0.025868 | 0.0 | 0.05 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.09103 | 0.09103 | 0.09103 | 0.0 | 0.17 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223802.0 ave 223802 max 223802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223802 Ave neighs/atom = 111.90100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.830828744594, Press = 0.0195843173373396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -10427.872 -10427.872 -10515.276 -10515.276 338.2628 338.2628 27219.075 27219.075 -1018.7904 -1018.7904 114000 -10427.184 -10427.184 -10513.88 -10513.88 335.51959 335.51959 27242.742 27242.742 -2401.4021 -2401.4021 Loop time of 53.981 on 1 procs for 1000 steps with 2000 atoms Performance: 1.601 ns/day, 14.995 hours/ns, 18.525 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.853 | 53.853 | 53.853 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025751 | 0.025751 | 0.025751 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.091146 | 0.091146 | 0.091146 | 0.0 | 0.17 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223786.0 ave 223786 max 223786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223786 Ave neighs/atom = 111.89300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.828376133745, Press = 0.120235166031511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -10427.184 -10427.184 -10513.88 -10513.88 335.51959 335.51959 27242.742 27242.742 -2401.4021 -2401.4021 115000 -10431.264 -10431.264 -10515.338 -10515.338 325.37673 325.37673 27254.156 27254.156 -3298.1535 -3298.1535 Loop time of 53.6111 on 1 procs for 1000 steps with 2000 atoms Performance: 1.612 ns/day, 14.892 hours/ns, 18.653 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.484 | 53.484 | 53.484 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025788 | 0.025788 | 0.025788 | 0.0 | 0.05 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.090291 | 0.090291 | 0.090291 | 0.0 | 0.17 Other | | 0.01143 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223740.0 ave 223740 max 223740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223740 Ave neighs/atom = 111.87000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.812715762339, Press = 0.643153816801869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -10431.264 -10431.264 -10515.338 -10515.338 325.37673 325.37673 27254.156 27254.156 -3298.1535 -3298.1535 116000 -10428.412 -10428.412 -10514.235 -10514.235 332.14237 332.14237 27223.395 27223.395 -1410.4567 -1410.4567 Loop time of 53.7597 on 1 procs for 1000 steps with 2000 atoms Performance: 1.607 ns/day, 14.933 hours/ns, 18.601 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.632 | 53.632 | 53.632 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025886 | 0.025886 | 0.025886 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.090711 | 0.090711 | 0.090711 | 0.0 | 0.17 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223728.0 ave 223728 max 223728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223728 Ave neighs/atom = 111.86400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.805890111296, Press = 0.915741642786092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -10428.412 -10428.412 -10514.235 -10514.235 332.14237 332.14237 27223.395 27223.395 -1410.4567 -1410.4567 117000 -10430.07 -10430.07 -10515.871 -10515.871 332.05566 332.05566 27195.479 27195.479 60.137921 60.137921 Loop time of 53.7209 on 1 procs for 1000 steps with 2000 atoms Performance: 1.608 ns/day, 14.922 hours/ns, 18.615 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.594 | 53.594 | 53.594 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025582 | 0.025582 | 0.025582 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090022 | 0.090022 | 0.090022 | 0.0 | 0.17 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223762.0 ave 223762 max 223762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223762 Ave neighs/atom = 111.88100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.778754232806, Press = 0.689027093362924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -10430.07 -10430.07 -10515.871 -10515.871 332.05566 332.05566 27195.479 27195.479 60.137921 60.137921 118000 -10427.528 -10427.528 -10514.449 -10514.449 336.39427 336.39427 27189.461 27189.461 713.53742 713.53742 Loop time of 53.7243 on 1 procs for 1000 steps with 2000 atoms Performance: 1.608 ns/day, 14.923 hours/ns, 18.614 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.596 | 53.596 | 53.596 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025882 | 0.025882 | 0.025882 | 0.0 | 0.05 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.090533 | 0.090533 | 0.090533 | 0.0 | 0.17 Other | | 0.01143 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223810.0 ave 223810 max 223810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223810 Ave neighs/atom = 111.90500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.77433167198, Press = 0.469927471635467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -10427.528 -10427.528 -10514.449 -10514.449 336.39427 336.39427 27189.461 27189.461 713.53742 713.53742 119000 -10430.44 -10430.44 -10514.496 -10514.496 325.30329 325.30329 27175.673 27175.673 1441.5901 1441.5901 Loop time of 53.3507 on 1 procs for 1000 steps with 2000 atoms Performance: 1.619 ns/day, 14.820 hours/ns, 18.744 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.224 | 53.224 | 53.224 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025525 | 0.025525 | 0.025525 | 0.0 | 0.05 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.090169 | 0.090169 | 0.090169 | 0.0 | 0.17 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223796.0 ave 223796 max 223796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223796 Ave neighs/atom = 111.89800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.760001114479, Press = 0.334130842200927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -10430.44 -10430.44 -10514.496 -10514.496 325.30329 325.30329 27175.673 27175.673 1441.5901 1441.5901 120000 -10428.598 -10428.598 -10513.805 -10513.805 329.76194 329.76194 27167.417 27167.417 1892.8148 1892.8148 Loop time of 53.7489 on 1 procs for 1000 steps with 2000 atoms Performance: 1.607 ns/day, 14.930 hours/ns, 18.605 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.62 | 53.62 | 53.62 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025931 | 0.025931 | 0.025931 | 0.0 | 0.05 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.091225 | 0.091225 | 0.091225 | 0.0 | 0.17 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223794.0 ave 223794 max 223794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223794 Ave neighs/atom = 111.89700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.782249840237, Press = -0.0599720751484299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -10428.598 -10428.598 -10513.805 -10513.805 329.76194 329.76194 27167.417 27167.417 1892.8148 1892.8148 121000 -10429.255 -10429.255 -10516.015 -10516.015 335.76893 335.76893 27190.424 27190.424 424.5845 424.5845 Loop time of 53.4897 on 1 procs for 1000 steps with 2000 atoms Performance: 1.615 ns/day, 14.858 hours/ns, 18.695 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.362 | 53.362 | 53.362 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025681 | 0.025681 | 0.025681 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090321 | 0.090321 | 0.090321 | 0.0 | 0.17 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223758.0 ave 223758 max 223758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223758 Ave neighs/atom = 111.87900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.794489204831, Press = -0.511845754509913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -10429.255 -10429.255 -10516.015 -10516.015 335.76893 335.76893 27190.424 27190.424 424.5845 424.5845 122000 -10427.848 -10427.848 -10513.152 -10513.152 330.1365 330.1365 27228.424 27228.424 -1395.2192 -1395.2192 Loop time of 53.4762 on 1 procs for 1000 steps with 2000 atoms Performance: 1.616 ns/day, 14.855 hours/ns, 18.700 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.349 | 53.349 | 53.349 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025659 | 0.025659 | 0.025659 | 0.0 | 0.05 Output | 7.18e-05 | 7.18e-05 | 7.18e-05 | 0.0 | 0.00 Modify | 0.090185 | 0.090185 | 0.090185 | 0.0 | 0.17 Other | | 0.01134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223826.0 ave 223826 max 223826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223826 Ave neighs/atom = 111.91300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.802829900161, Press = -0.0731781163644893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -10427.848 -10427.848 -10513.152 -10513.152 330.1365 330.1365 27228.424 27228.424 -1395.2192 -1395.2192 123000 -10430.855 -10430.855 -10515.939 -10515.939 329.28244 329.28244 27232.813 27232.813 -2013.7172 -2013.7172 Loop time of 53.5201 on 1 procs for 1000 steps with 2000 atoms Performance: 1.614 ns/day, 14.867 hours/ns, 18.685 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.393 | 53.393 | 53.393 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025513 | 0.025513 | 0.025513 | 0.0 | 0.05 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.089982 | 0.089982 | 0.089982 | 0.0 | 0.17 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223766.0 ave 223766 max 223766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223766 Ave neighs/atom = 111.88300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.799333858731, Press = 0.239024188984366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -10430.855 -10430.855 -10515.939 -10515.939 329.28244 329.28244 27232.813 27232.813 -2013.7172 -2013.7172 124000 -10428.674 -10428.674 -10513.743 -10513.743 329.22537 329.22537 27233.675 27233.675 -1876.4519 -1876.4519 Loop time of 53.7873 on 1 procs for 1000 steps with 2000 atoms Performance: 1.606 ns/day, 14.941 hours/ns, 18.592 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.659 | 53.659 | 53.659 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025833 | 0.025833 | 0.025833 | 0.0 | 0.05 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.091101 | 0.091101 | 0.091101 | 0.0 | 0.17 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223766.0 ave 223766 max 223766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223766 Ave neighs/atom = 111.88300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.791813225799, Press = 0.523987293792325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -10428.674 -10428.674 -10513.743 -10513.743 329.22537 329.22537 27233.675 27233.675 -1876.4519 -1876.4519 125000 -10426.391 -10426.391 -10513.799 -10513.799 338.27777 338.27777 27218.158 27218.158 -858.26882 -858.26882 Loop time of 53.7794 on 1 procs for 1000 steps with 2000 atoms Performance: 1.607 ns/day, 14.939 hours/ns, 18.594 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.651 | 53.651 | 53.651 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025888 | 0.025888 | 0.025888 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.091393 | 0.091393 | 0.091393 | 0.0 | 0.17 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223764.0 ave 223764 max 223764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223764 Ave neighs/atom = 111.88200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.770800549779, Press = 0.842866243274631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -10426.391 -10426.391 -10513.799 -10513.799 338.27777 338.27777 27218.158 27218.158 -858.26882 -858.26882 126000 -10431.2 -10431.2 -10515.715 -10515.715 327.08015 327.08015 27186.361 27186.361 656.51101 656.51101 Loop time of 53.582 on 1 procs for 1000 steps with 2000 atoms Performance: 1.612 ns/day, 14.884 hours/ns, 18.663 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.454 | 53.454 | 53.454 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025748 | 0.025748 | 0.025748 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.090523 | 0.090523 | 0.090523 | 0.0 | 0.17 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223748.0 ave 223748 max 223748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223748 Ave neighs/atom = 111.87400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.77111399906, Press = 1.1665712132819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -10431.2 -10431.2 -10515.715 -10515.715 327.08015 327.08015 27186.361 27186.361 656.51101 656.51101 127000 -10428.061 -10428.061 -10516.327 -10516.327 341.60047 341.60047 27148.384 27148.384 2981.9553 2981.9553 Loop time of 53.9418 on 1 procs for 1000 steps with 2000 atoms Performance: 1.602 ns/day, 14.984 hours/ns, 18.538 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.814 | 53.814 | 53.814 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025848 | 0.025848 | 0.025848 | 0.0 | 0.05 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.090289 | 0.090289 | 0.090289 | 0.0 | 0.17 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223820.0 ave 223820 max 223820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223820 Ave neighs/atom = 111.91000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.745811611844, Press = 0.978319758440023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -10428.061 -10428.061 -10516.327 -10516.327 341.60047 341.60047 27148.384 27148.384 2981.9553 2981.9553 128000 -10429.744 -10429.744 -10516.612 -10516.612 336.18689 336.18689 27167.161 27167.161 1682.9169 1682.9169 Loop time of 53.9617 on 1 procs for 1000 steps with 2000 atoms Performance: 1.601 ns/day, 14.989 hours/ns, 18.532 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.832 | 53.832 | 53.832 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026297 | 0.026297 | 0.026297 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.091695 | 0.091695 | 0.091695 | 0.0 | 0.17 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223818.0 ave 223818 max 223818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223818 Ave neighs/atom = 111.90900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.747285649273, Press = 0.503572380862197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -10429.744 -10429.744 -10516.612 -10516.612 336.18689 336.18689 27167.161 27167.161 1682.9169 1682.9169 129000 -10426.997 -10426.997 -10512.935 -10512.935 332.5866 332.5866 27183.358 27183.358 1144.6498 1144.6498 Loop time of 69.8845 on 1 procs for 1000 steps with 2000 atoms Performance: 1.236 ns/day, 19.412 hours/ns, 14.309 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.666 | 69.666 | 69.666 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045959 | 0.045959 | 0.045959 | 0.0 | 0.07 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.16053 | 0.16053 | 0.16053 | 0.0 | 0.23 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223812.0 ave 223812 max 223812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223812 Ave neighs/atom = 111.90600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.741208323178, Press = 0.302386615479142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -10426.997 -10426.997 -10512.935 -10512.935 332.5866 332.5866 27183.358 27183.358 1144.6498 1144.6498 130000 -10434.03 -10434.03 -10518.705 -10518.705 327.6995 327.6995 27187.472 27187.472 218.87587 218.87587 Loop time of 73.4473 on 1 procs for 1000 steps with 2000 atoms Performance: 1.176 ns/day, 20.402 hours/ns, 13.615 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.268 | 73.268 | 73.268 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046252 | 0.046252 | 0.046252 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.12111 | 0.12111 | 0.12111 | 0.0 | 0.16 Other | | 0.01162 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223766.0 ave 223766 max 223766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223766 Ave neighs/atom = 111.88300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.724360334061, Press = 0.279206739821621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -10434.03 -10434.03 -10518.705 -10518.705 327.6995 327.6995 27187.472 27187.472 218.87587 218.87587 131000 -10427.519 -10427.519 -10512.762 -10512.762 329.90137 329.90137 27212.827 27212.827 -399.96602 -399.96602 Loop time of 72.6654 on 1 procs for 1000 steps with 2000 atoms Performance: 1.189 ns/day, 20.185 hours/ns, 13.762 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.471 | 72.471 | 72.471 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04618 | 0.04618 | 0.04618 | 0.0 | 0.06 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.11628 | 0.11628 | 0.11628 | 0.0 | 0.16 Other | | 0.03151 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223814.0 ave 223814 max 223814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223814 Ave neighs/atom = 111.90700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.713115522341, Press = -0.0164001165974757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -10427.519 -10427.519 -10512.762 -10512.762 329.90137 329.90137 27212.827 27212.827 -399.96602 -399.96602 132000 -10429.08 -10429.08 -10513.937 -10513.937 328.40642 328.40642 27248.528 27248.528 -2768.342 -2768.342 Loop time of 71.7385 on 1 procs for 1000 steps with 2000 atoms Performance: 1.204 ns/day, 19.927 hours/ns, 13.940 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.569 | 71.569 | 71.569 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026104 | 0.026104 | 0.026104 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.13162 | 0.13162 | 0.13162 | 0.0 | 0.18 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223748.0 ave 223748 max 223748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223748 Ave neighs/atom = 111.87400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.71281005895, Press = 0.0333850829476461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -10429.08 -10429.08 -10513.937 -10513.937 328.40642 328.40642 27248.528 27248.528 -2768.342 -2768.342 133000 -10425.157 -10425.157 -10512.547 -10512.547 338.20903 338.20903 27255.822 27255.822 -3005.5442 -3005.5442 Loop time of 76.4253 on 1 procs for 1000 steps with 2000 atoms Performance: 1.131 ns/day, 21.229 hours/ns, 13.085 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.207 | 76.207 | 76.207 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045884 | 0.045884 | 0.045884 | 0.0 | 0.06 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.16117 | 0.16117 | 0.16117 | 0.0 | 0.21 Other | | 0.01161 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223724.0 ave 223724 max 223724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223724 Ave neighs/atom = 111.86200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.715492512813, Press = 0.439263109758738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -10425.157 -10425.157 -10512.547 -10512.547 338.20903 338.20903 27255.822 27255.822 -3005.5442 -3005.5442 134000 -10429.502 -10429.502 -10514.347 -10514.347 328.3563 328.3563 27217.878 27217.878 -984.73627 -984.73627 Loop time of 76.4734 on 1 procs for 1000 steps with 2000 atoms Performance: 1.130 ns/day, 21.243 hours/ns, 13.076 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.343 | 76.343 | 76.343 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026456 | 0.026456 | 0.026456 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.092021 | 0.092021 | 0.092021 | 0.0 | 0.12 Other | | 0.0116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223728.0 ave 223728 max 223728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223728 Ave neighs/atom = 111.86400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.73098591321, Press = 0.639581845029106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -10429.502 -10429.502 -10514.347 -10514.347 328.3563 328.3563 27217.878 27217.878 -984.73627 -984.73627 135000 -10424.257 -10424.257 -10511.232 -10511.232 336.60085 336.60085 27203.092 27203.092 243.74355 243.74355 Loop time of 73.0402 on 1 procs for 1000 steps with 2000 atoms Performance: 1.183 ns/day, 20.289 hours/ns, 13.691 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.831 | 72.831 | 72.831 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046064 | 0.046064 | 0.046064 | 0.0 | 0.06 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.15114 | 0.15114 | 0.15114 | 0.0 | 0.21 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223774.0 ave 223774 max 223774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223774 Ave neighs/atom = 111.88700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.743720026637, Press = 0.608581101074463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -10424.257 -10424.257 -10511.232 -10511.232 336.60085 336.60085 27203.092 27203.092 243.74355 243.74355 136000 -10428.701 -10428.701 -10514.664 -10514.664 332.686 332.686 27189.735 27189.735 624.35534 624.35534 Loop time of 73.7368 on 1 procs for 1000 steps with 2000 atoms Performance: 1.172 ns/day, 20.482 hours/ns, 13.562 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.588 | 73.588 | 73.588 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026208 | 0.026208 | 0.026208 | 0.0 | 0.04 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.11127 | 0.11127 | 0.11127 | 0.0 | 0.15 Other | | 0.01173 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223732.0 ave 223732 max 223732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223732 Ave neighs/atom = 111.86600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.759488370154, Press = 0.47833267531947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -10428.701 -10428.701 -10514.664 -10514.664 332.686 332.686 27189.735 27189.735 624.35534 624.35534 137000 -10427.366 -10427.366 -10513.365 -10513.365 332.82629 332.82629 27197.623 27197.623 334.82911 334.82911 Loop time of 79.7691 on 1 procs for 1000 steps with 2000 atoms Performance: 1.083 ns/day, 22.158 hours/ns, 12.536 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.598 | 79.598 | 79.598 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026215 | 0.026215 | 0.026215 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11192 | 0.11192 | 0.11192 | 0.0 | 0.14 Other | | 0.03252 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223790.0 ave 223790 max 223790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223790 Ave neighs/atom = 111.89500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.761011260418, Press = 0.34821897469709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -10427.366 -10427.366 -10513.365 -10513.365 332.82629 332.82629 27197.623 27197.623 334.82911 334.82911 138000 -10432.203 -10432.203 -10514.925 -10514.925 320.14145 320.14145 27184.983 27184.983 766.53769 766.53769 Loop time of 67.1795 on 1 procs for 1000 steps with 2000 atoms Performance: 1.286 ns/day, 18.661 hours/ns, 14.885 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.024 | 67.024 | 67.024 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032796 | 0.032796 | 0.032796 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.090811 | 0.090811 | 0.090811 | 0.0 | 0.14 Other | | 0.03157 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223762.0 ave 223762 max 223762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223762 Ave neighs/atom = 111.88100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.747973526756, Press = 0.373396668581232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -10432.203 -10432.203 -10514.925 -10514.925 320.14145 320.14145 27184.983 27184.983 766.53769 766.53769 139000 -10429.325 -10429.325 -10515.374 -10515.374 333.02031 333.02031 27187.313 27187.313 734.84389 734.84389 Loop time of 72.2785 on 1 procs for 1000 steps with 2000 atoms Performance: 1.195 ns/day, 20.077 hours/ns, 13.835 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.129 | 72.129 | 72.129 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026279 | 0.026279 | 0.026279 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.11159 | 0.11159 | 0.11159 | 0.0 | 0.15 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223784.0 ave 223784 max 223784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223784 Ave neighs/atom = 111.89200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.756238545385, Press = 0.241689135662589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -10429.325 -10429.325 -10515.374 -10515.374 333.02031 333.02031 27187.313 27187.313 734.84389 734.84389 140000 -10424.517 -10424.517 -10512.151 -10512.151 339.15624 339.15624 27193.275 27193.275 647.89639 647.89639 Loop time of 68.6209 on 1 procs for 1000 steps with 2000 atoms Performance: 1.259 ns/day, 19.061 hours/ns, 14.573 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.491 | 68.491 | 68.491 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026837 | 0.026837 | 0.026837 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.091234 | 0.091234 | 0.091234 | 0.0 | 0.13 Other | | 0.0116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223780.0 ave 223780 max 223780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223780 Ave neighs/atom = 111.89000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.778016582158, Press = 0.0602089983226929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -10424.517 -10424.517 -10512.151 -10512.151 339.15624 339.15624 27193.275 27193.275 647.89639 647.89639 141000 -10428.838 -10428.838 -10513.475 -10513.475 327.5517 327.5517 27202.828 27202.828 -51.813211 -51.813211 Loop time of 65.2204 on 1 procs for 1000 steps with 2000 atoms Performance: 1.325 ns/day, 18.117 hours/ns, 15.333 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.092 | 65.092 | 65.092 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025918 | 0.025918 | 0.025918 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.09084 | 0.09084 | 0.09084 | 0.0 | 0.14 Other | | 0.01167 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223740.0 ave 223740 max 223740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223740 Ave neighs/atom = 111.87000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.785845313697, Press = -0.0873562143164195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -10428.838 -10428.838 -10513.475 -10513.475 327.5517 327.5517 27202.828 27202.828 -51.813211 -51.813211 142000 -10424.832 -10424.832 -10511.76 -10511.76 336.42169 336.42169 27231.679 27231.679 -1552.7426 -1552.7426 Loop time of 67.9618 on 1 procs for 1000 steps with 2000 atoms Performance: 1.271 ns/day, 18.878 hours/ns, 14.714 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.792 | 67.792 | 67.792 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026256 | 0.026256 | 0.026256 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.13213 | 0.13213 | 0.13213 | 0.0 | 0.19 Other | | 0.01174 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223748.0 ave 223748 max 223748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223748 Ave neighs/atom = 111.87400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.810545719153, Press = -0.121026668110436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -10424.832 -10424.832 -10511.76 -10511.76 336.42169 336.42169 27231.679 27231.679 -1552.7426 -1552.7426 143000 -10429.824 -10429.824 -10513.172 -10513.172 322.56546 322.56546 27240.427 27240.427 -2284.3361 -2284.3361 Loop time of 67.049 on 1 procs for 1000 steps with 2000 atoms Performance: 1.289 ns/day, 18.625 hours/ns, 14.914 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.921 | 66.921 | 66.921 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025812 | 0.025812 | 0.025812 | 0.0 | 0.04 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.090604 | 0.090604 | 0.090604 | 0.0 | 0.14 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223710.0 ave 223710 max 223710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223710 Ave neighs/atom = 111.85500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.816087602574, Press = 0.125072665319687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -10429.824 -10429.824 -10513.172 -10513.172 322.56546 322.56546 27240.427 27240.427 -2284.3361 -2284.3361 144000 -10424.976 -10424.976 -10512.398 -10512.398 338.33171 338.33171 27242.779 27242.779 -2102.372 -2102.372 Loop time of 71.1203 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.756 hours/ns, 14.061 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.991 | 70.991 | 70.991 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026112 | 0.026112 | 0.026112 | 0.0 | 0.04 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.091328 | 0.091328 | 0.091328 | 0.0 | 0.13 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223718.0 ave 223718 max 223718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223718 Ave neighs/atom = 111.85900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.830570004984, Press = 0.47605227438657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -10424.976 -10424.976 -10512.398 -10512.398 338.33171 338.33171 27242.779 27242.779 -2102.372 -2102.372 145000 -10428.57 -10428.57 -10513.976 -10513.976 330.53126 330.53126 27209.408 27209.408 -512.14497 -512.14497 Loop time of 73.023 on 1 procs for 1000 steps with 2000 atoms Performance: 1.183 ns/day, 20.284 hours/ns, 13.694 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.79 | 72.79 | 72.79 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049001 | 0.049001 | 0.049001 | 0.0 | 0.07 Output | 6.61e-05 | 6.61e-05 | 6.61e-05 | 0.0 | 0.00 Modify | 0.17208 | 0.17208 | 0.17208 | 0.0 | 0.24 Other | | 0.01189 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223696.0 ave 223696 max 223696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223696 Ave neighs/atom = 111.84800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840382912668, Press = 0.556594077186848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -10428.57 -10428.57 -10513.976 -10513.976 330.53126 330.53126 27209.408 27209.408 -512.14497 -512.14497 146000 -10428.819 -10428.819 -10513.451 -10513.451 327.53171 327.53171 27195.709 27195.709 260.9863 260.9863 Loop time of 70.1201 on 1 procs for 1000 steps with 2000 atoms Performance: 1.232 ns/day, 19.478 hours/ns, 14.261 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.969 | 69.969 | 69.969 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026082 | 0.026082 | 0.026082 | 0.0 | 0.04 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.11298 | 0.11298 | 0.11298 | 0.0 | 0.16 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223754.0 ave 223754 max 223754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223754 Ave neighs/atom = 111.87700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.838906564565, Press = 0.384920577052162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -10428.819 -10428.819 -10513.451 -10513.451 327.53171 327.53171 27195.709 27195.709 260.9863 260.9863 147000 -10426.002 -10426.002 -10513.867 -10513.867 340.04429 340.04429 27199.298 27199.298 247.81001 247.81001 Loop time of 71.4693 on 1 procs for 1000 steps with 2000 atoms Performance: 1.209 ns/day, 19.853 hours/ns, 13.992 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.28 | 71.28 | 71.28 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046328 | 0.046328 | 0.046328 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.13163 | 0.13163 | 0.13163 | 0.0 | 0.18 Other | | 0.01172 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223722.0 ave 223722 max 223722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223722 Ave neighs/atom = 111.86100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.820688792013, Press = 0.294654048496934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -10426.002 -10426.002 -10513.867 -10513.867 340.04429 340.04429 27199.298 27199.298 247.81001 247.81001 148000 -10427.294 -10427.294 -10513.61 -10513.61 334.05141 334.05141 27191.716 27191.716 643.01471 643.01471 Loop time of 68.6631 on 1 procs for 1000 steps with 2000 atoms Performance: 1.258 ns/day, 19.073 hours/ns, 14.564 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.474 | 68.474 | 68.474 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066301 | 0.066301 | 0.066301 | 0.0 | 0.10 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.11115 | 0.11115 | 0.11115 | 0.0 | 0.16 Other | | 0.01172 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223734.0 ave 223734 max 223734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223734 Ave neighs/atom = 111.86700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.821476223576, Press = 0.298679672236908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -10427.294 -10427.294 -10513.61 -10513.61 334.05141 334.05141 27191.716 27191.716 643.01471 643.01471 149000 -10426.264 -10426.264 -10511.663 -10511.663 330.50156 330.50156 27180.323 27180.323 1406.0307 1406.0307 Loop time of 68.0856 on 1 procs for 1000 steps with 2000 atoms Performance: 1.269 ns/day, 18.913 hours/ns, 14.687 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.956 | 67.956 | 67.956 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026448 | 0.026448 | 0.026448 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.09169 | 0.09169 | 0.09169 | 0.0 | 0.13 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223798.0 ave 223798 max 223798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223798 Ave neighs/atom = 111.89900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.852773614263, Press = 0.0991059924250508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -10426.264 -10426.264 -10511.663 -10511.663 330.50156 330.50156 27180.323 27180.323 1406.0307 1406.0307 150000 -10426.899 -10426.899 -10515.12 -10515.12 341.42572 341.42572 27190.386 27190.386 685.18721 685.18721 Loop time of 65.8796 on 1 procs for 1000 steps with 2000 atoms Performance: 1.311 ns/day, 18.300 hours/ns, 15.179 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.707 | 65.707 | 65.707 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026173 | 0.026173 | 0.026173 | 0.0 | 0.04 Output | 5.6e-05 | 5.6e-05 | 5.6e-05 | 0.0 | 0.00 Modify | 0.13216 | 0.13216 | 0.13216 | 0.0 | 0.20 Other | | 0.01456 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223742.0 ave 223742 max 223742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223742 Ave neighs/atom = 111.87100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.860435358938, Press = -0.137735196592743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -10426.899 -10426.899 -10515.12 -10515.12 341.42572 341.42572 27190.386 27190.386 685.18721 685.18721 151000 -10429.733 -10429.733 -10512.714 -10512.714 321.14543 321.14543 27214.467 27214.467 -682.77874 -682.77874 Loop time of 67.3431 on 1 procs for 1000 steps with 2000 atoms Performance: 1.283 ns/day, 18.706 hours/ns, 14.849 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.174 | 67.174 | 67.174 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065988 | 0.065988 | 0.065988 | 0.0 | 0.10 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.091784 | 0.091784 | 0.091784 | 0.0 | 0.14 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223814.0 ave 223814 max 223814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223814 Ave neighs/atom = 111.90700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.882501752776, Press = -0.249608415575979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -10429.733 -10429.733 -10512.714 -10512.714 321.14543 321.14543 27214.467 27214.467 -682.77874 -682.77874 152000 -10425.994 -10425.994 -10511.374 -10511.374 330.42667 330.42667 27244.286 27244.286 -2132.6923 -2132.6923 Loop time of 69.5575 on 1 procs for 1000 steps with 2000 atoms Performance: 1.242 ns/day, 19.322 hours/ns, 14.377 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.372 | 69.372 | 69.372 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041625 | 0.041625 | 0.041625 | 0.0 | 0.06 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11176 | 0.11176 | 0.11176 | 0.0 | 0.16 Other | | 0.03189 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223730.0 ave 223730 max 223730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223730 Ave neighs/atom = 111.86500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.898104154843, Press = -0.107940654919957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -10425.994 -10425.994 -10511.374 -10511.374 330.42667 330.42667 27244.286 27244.286 -2132.6923 -2132.6923 153000 -10429.38 -10429.38 -10514.282 -10514.282 328.58257 328.58257 27228.709 27228.709 -1572.5515 -1572.5515 Loop time of 69.4015 on 1 procs for 1000 steps with 2000 atoms Performance: 1.245 ns/day, 19.278 hours/ns, 14.409 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.249 | 69.249 | 69.249 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026543 | 0.026543 | 0.026543 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.1128 | 0.1128 | 0.1128 | 0.0 | 0.16 Other | | 0.01308 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223696.0 ave 223696 max 223696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223696 Ave neighs/atom = 111.84800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.898829623063, Press = 0.217500244110519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -10429.38 -10429.38 -10514.282 -10514.282 328.58257 328.58257 27228.709 27228.709 -1572.5515 -1572.5515 154000 -10427.329 -10427.329 -10513.228 -10513.228 332.43938 332.43938 27214.136 27214.136 -638.16844 -638.16844 Loop time of 68.4789 on 1 procs for 1000 steps with 2000 atoms Performance: 1.262 ns/day, 19.022 hours/ns, 14.603 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.309 | 68.309 | 68.309 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026129 | 0.026129 | 0.026129 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.13212 | 0.13212 | 0.13212 | 0.0 | 0.19 Other | | 0.01161 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223780.0 ave 223780 max 223780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223780 Ave neighs/atom = 111.89000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.897089218962, Press = 0.309506926783057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -10427.329 -10427.329 -10513.228 -10513.228 332.43938 332.43938 27214.136 27214.136 -638.16844 -638.16844 155000 -10428.876 -10428.876 -10513.654 -10513.654 328.10143 328.10143 27200.15 27200.15 71.288172 71.288172 Loop time of 70.1534 on 1 procs for 1000 steps with 2000 atoms Performance: 1.232 ns/day, 19.487 hours/ns, 14.254 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.964 | 69.964 | 69.964 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04629 | 0.04629 | 0.04629 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.13197 | 0.13197 | 0.13197 | 0.0 | 0.19 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223724.0 ave 223724 max 223724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223724 Ave neighs/atom = 111.86200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.901857122854, Press = 0.3066717583703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -10428.876 -10428.876 -10513.654 -10513.654 328.10143 328.10143 27200.15 27200.15 71.288172 71.288172 156000 -10423.924 -10423.924 -10512.389 -10512.389 342.37158 342.37158 27204.782 27204.782 174.42719 174.42719 Loop time of 66.1674 on 1 procs for 1000 steps with 2000 atoms Performance: 1.306 ns/day, 18.380 hours/ns, 15.113 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.029 | 66.029 | 66.029 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025983 | 0.025983 | 0.025983 | 0.0 | 0.04 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.10097 | 0.10097 | 0.10097 | 0.0 | 0.15 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223764.0 ave 223764 max 223764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223764 Ave neighs/atom = 111.88200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.921263530809, Press = 0.367381199182332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -10423.924 -10423.924 -10512.389 -10512.389 342.37158 342.37158 27204.782 27204.782 174.42719 174.42719 157000 -10426.29 -10426.29 -10512.127 -10512.127 332.1972 332.1972 27167.997 27167.997 2234.0613 2234.0613 Loop time of 67.4185 on 1 procs for 1000 steps with 2000 atoms Performance: 1.282 ns/day, 18.727 hours/ns, 14.833 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.234 | 67.234 | 67.234 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046136 | 0.046136 | 0.046136 | 0.0 | 0.07 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.18 Other | | 0.01693 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223754.0 ave 223754 max 223754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223754 Ave neighs/atom = 111.87700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.925061203797, Press = 0.588612310423563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -10426.29 -10426.29 -10512.127 -10512.127 332.1972 332.1972 27167.997 27167.997 2234.0613 2234.0613 158000 -10431.233 -10431.233 -10516.214 -10516.214 328.88431 328.88431 27139.446 27139.446 3323.0529 3323.0529 Loop time of 70.0346 on 1 procs for 1000 steps with 2000 atoms Performance: 1.234 ns/day, 19.454 hours/ns, 14.279 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.863 | 69.863 | 69.863 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026835 | 0.026835 | 0.026835 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.13262 | 0.13262 | 0.13262 | 0.0 | 0.19 Other | | 0.01185 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223754.0 ave 223754 max 223754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223754 Ave neighs/atom = 111.87700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.91601100005, Press = 0.325735729853288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -10431.233 -10431.233 -10516.214 -10516.214 328.88431 328.88431 27139.446 27139.446 3323.0529 3323.0529 159000 -10426.292 -10426.292 -10511.188 -10511.188 328.55501 328.55501 27172.354 27172.354 1902.6738 1902.6738 Loop time of 68.0443 on 1 procs for 1000 steps with 2000 atoms Performance: 1.270 ns/day, 18.901 hours/ns, 14.696 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.874 | 67.874 | 67.874 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047337 | 0.047337 | 0.047337 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11096 | 0.11096 | 0.11096 | 0.0 | 0.16 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223796.0 ave 223796 max 223796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223796 Ave neighs/atom = 111.89800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.902539411292, Press = 0.00988320050098686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -10426.292 -10426.292 -10511.188 -10511.188 328.55501 328.55501 27172.354 27172.354 1902.6738 1902.6738 160000 -10431.527 -10431.527 -10516.382 -10516.382 328.39747 328.39747 27189.243 27189.243 498.93186 498.93186 Loop time of 66.4501 on 1 procs for 1000 steps with 2000 atoms Performance: 1.300 ns/day, 18.458 hours/ns, 15.049 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.281 | 66.281 | 66.281 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046099 | 0.046099 | 0.046099 | 0.0 | 0.07 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.09149 | 0.09149 | 0.09149 | 0.0 | 0.14 Other | | 0.03163 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223760.0 ave 223760 max 223760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223760 Ave neighs/atom = 111.88000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.894857818716, Press = -0.00137617631474669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -10431.527 -10431.527 -10516.382 -10516.382 328.39747 328.39747 27189.243 27189.243 498.93186 498.93186 161000 -10425.874 -10425.874 -10512.843 -10512.843 336.58221 336.58221 27209.126 27209.126 -307.19545 -307.19545 Loop time of 67.808 on 1 procs for 1000 steps with 2000 atoms Performance: 1.274 ns/day, 18.836 hours/ns, 14.748 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.679 | 67.679 | 67.679 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026115 | 0.026115 | 0.026115 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.09145 | 0.09145 | 0.09145 | 0.0 | 0.13 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223790.0 ave 223790 max 223790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223790 Ave neighs/atom = 111.89500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.879539788556, Press = 0.0529568143622539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -10425.874 -10425.874 -10512.843 -10512.843 336.58221 336.58221 27209.126 27209.126 -307.19545 -307.19545 162000 -10428.724 -10428.724 -10515.432 -10515.432 335.56719 335.56719 27217.732 27217.732 -1120.9321 -1120.9321 Loop time of 65.969 on 1 procs for 1000 steps with 2000 atoms Performance: 1.310 ns/day, 18.325 hours/ns, 15.159 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.823 | 65.823 | 65.823 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025799 | 0.025799 | 0.025799 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.091653 | 0.091653 | 0.091653 | 0.0 | 0.14 Other | | 0.02901 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223730.0 ave 223730 max 223730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223730 Ave neighs/atom = 111.86500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.879486191279, Press = 0.0593530991819831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -10428.724 -10428.724 -10515.432 -10515.432 335.56719 335.56719 27217.732 27217.732 -1120.9321 -1120.9321 163000 -10427.964 -10427.964 -10513.319 -10513.319 330.33548 330.33548 27243.662 27243.662 -2398.7757 -2398.7757 Loop time of 66.3387 on 1 procs for 1000 steps with 2000 atoms Performance: 1.302 ns/day, 18.427 hours/ns, 15.074 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.184 | 66.184 | 66.184 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046326 | 0.046326 | 0.046326 | 0.0 | 0.07 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.096822 | 0.096822 | 0.096822 | 0.0 | 0.15 Other | | 0.01169 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223780.0 ave 223780 max 223780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223780 Ave neighs/atom = 111.89000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.879184332706, Press = 0.108298679068631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -10427.964 -10427.964 -10513.319 -10513.319 330.33548 330.33548 27243.662 27243.662 -2398.7757 -2398.7757 164000 -10425.581 -10425.581 -10512.324 -10512.324 335.70576 335.70576 27255.914 27255.914 -2924.2324 -2924.2324 Loop time of 64.4948 on 1 procs for 1000 steps with 2000 atoms Performance: 1.340 ns/day, 17.915 hours/ns, 15.505 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.324 | 64.324 | 64.324 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066341 | 0.066341 | 0.066341 | 0.0 | 0.10 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.0923 | 0.0923 | 0.0923 | 0.0 | 0.14 Other | | 0.01162 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223682.0 ave 223682 max 223682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223682 Ave neighs/atom = 111.84100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.880612586653, Press = 0.562948996026311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -10425.581 -10425.581 -10512.324 -10512.324 335.70576 335.70576 27255.914 27255.914 -2924.2324 -2924.2324 165000 -10427.983 -10427.983 -10513.49 -10513.49 330.92165 330.92165 27206.538 27206.538 -318.07824 -318.07824 Loop time of 63.2492 on 1 procs for 1000 steps with 2000 atoms Performance: 1.366 ns/day, 17.569 hours/ns, 15.810 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.077 | 63.077 | 63.077 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026158 | 0.026158 | 0.026158 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.13399 | 0.13399 | 0.13399 | 0.0 | 0.21 Other | | 0.01161 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223692.0 ave 223692 max 223692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223692 Ave neighs/atom = 111.84600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881238151751, Press = 0.534379065032019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -10427.983 -10427.983 -10513.49 -10513.49 330.92165 330.92165 27206.538 27206.538 -318.07824 -318.07824 166000 -10431.786 -10431.786 -10515.605 -10515.605 324.38852 324.38852 27181.843 27181.843 858.50049 858.50049 Loop time of 64.2326 on 1 procs for 1000 steps with 2000 atoms Performance: 1.345 ns/day, 17.842 hours/ns, 15.568 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.063 | 64.063 | 64.063 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026016 | 0.026016 | 0.026016 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.13146 | 0.13146 | 0.13146 | 0.0 | 0.20 Other | | 0.0117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223748.0 ave 223748 max 223748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223748 Ave neighs/atom = 111.87400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.858642710779, Press = 0.35520632296704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -10431.786 -10431.786 -10515.605 -10515.605 324.38852 324.38852 27181.843 27181.843 858.50049 858.50049 167000 -10426.857 -10426.857 -10514.74 -10514.74 340.11693 340.11693 27183.357 27183.357 966.13963 966.13963 Loop time of 64.1598 on 1 procs for 1000 steps with 2000 atoms Performance: 1.347 ns/day, 17.822 hours/ns, 15.586 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.992 | 63.992 | 63.992 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026218 | 0.026218 | 0.026218 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.12959 | 0.12959 | 0.12959 | 0.0 | 0.20 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223802.0 ave 223802 max 223802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223802 Ave neighs/atom = 111.90100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.849242534386, Press = 0.23588086658381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -10426.857 -10426.857 -10514.74 -10514.74 340.11693 340.11693 27183.357 27183.357 966.13963 966.13963 168000 -10431.759 -10431.759 -10516.441 -10516.441 327.73119 327.73119 27165.241 27165.241 1741.946 1741.946 Loop time of 61.1261 on 1 procs for 1000 steps with 2000 atoms Performance: 1.413 ns/day, 16.979 hours/ns, 16.360 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.976 | 60.976 | 60.976 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026118 | 0.026118 | 0.026118 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11243 | 0.11243 | 0.11243 | 0.0 | 0.18 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223752.0 ave 223752 max 223752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223752 Ave neighs/atom = 111.87600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.83262478521, Press = 0.149234477802429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -10431.759 -10431.759 -10516.441 -10516.441 327.73119 327.73119 27165.241 27165.241 1741.946 1741.946 169000 -10428.262 -10428.262 -10512.467 -10512.467 325.88171 325.88171 27161.189 27161.189 2365.2703 2365.2703 Loop time of 62.6617 on 1 procs for 1000 steps with 2000 atoms Performance: 1.379 ns/day, 17.406 hours/ns, 15.959 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.492 | 62.492 | 62.492 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026155 | 0.026155 | 0.026155 | 0.0 | 0.04 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.13154 | 0.13154 | 0.13154 | 0.0 | 0.21 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223832.0 ave 223832 max 223832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223832 Ave neighs/atom = 111.91600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.833833225741, Press = -0.347276355674305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -10428.262 -10428.262 -10512.467 -10512.467 325.88171 325.88171 27161.189 27161.189 2365.2703 2365.2703 170000 -10426.821 -10426.821 -10510.523 -10510.523 323.93754 323.93754 27205.591 27205.591 176.87798 176.87798 Loop time of 62.7166 on 1 procs for 1000 steps with 2000 atoms Performance: 1.378 ns/day, 17.421 hours/ns, 15.945 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.547 | 62.547 | 62.547 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046102 | 0.046102 | 0.046102 | 0.0 | 0.07 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.11171 | 0.11171 | 0.11171 | 0.0 | 0.18 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223784.0 ave 223784 max 223784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223784 Ave neighs/atom = 111.89200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.832270261272, Press = -0.27390260471496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -10426.821 -10426.821 -10510.523 -10510.523 323.93754 323.93754 27205.591 27205.591 176.87798 176.87798 171000 -10428.498 -10428.498 -10514.905 -10514.905 334.40228 334.40228 27217.296 27217.296 -925.72374 -925.72374 Loop time of 62.7099 on 1 procs for 1000 steps with 2000 atoms Performance: 1.378 ns/day, 17.419 hours/ns, 15.946 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.58 | 62.58 | 62.58 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026278 | 0.026278 | 0.026278 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.091558 | 0.091558 | 0.091558 | 0.0 | 0.15 Other | | 0.0118 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223766.0 ave 223766 max 223766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223766 Ave neighs/atom = 111.88300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.837661493156, Press = -0.0143371584172921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -10428.498 -10428.498 -10514.905 -10514.905 334.40228 334.40228 27217.296 27217.296 -925.72374 -925.72374 172000 -10425.497 -10425.497 -10511.497 -10511.497 332.83157 332.83157 27225.104 27225.104 -1043.6891 -1043.6891 Loop time of 59.0583 on 1 procs for 1000 steps with 2000 atoms Performance: 1.463 ns/day, 16.405 hours/ns, 16.932 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.929 | 58.929 | 58.929 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026424 | 0.026424 | 0.026424 | 0.0 | 0.04 Output | 3.97e-05 | 3.97e-05 | 3.97e-05 | 0.0 | 0.00 Modify | 0.091195 | 0.091195 | 0.091195 | 0.0 | 0.15 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223756.0 ave 223756 max 223756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223756 Ave neighs/atom = 111.87800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.84816312144, Press = 0.125261368410649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -10425.497 -10425.497 -10511.497 -10511.497 332.83157 332.83157 27225.104 27225.104 -1043.6891 -1043.6891 173000 -10427.782 -10427.782 -10512.071 -10512.071 326.20997 326.20997 27230.6 27230.6 -1420.7792 -1420.7792 Loop time of 59.1891 on 1 procs for 1000 steps with 2000 atoms Performance: 1.460 ns/day, 16.441 hours/ns, 16.895 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.04 | 59.04 | 59.04 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04633 | 0.04633 | 0.04633 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.091399 | 0.091399 | 0.091399 | 0.0 | 0.15 Other | | 0.01158 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223714.0 ave 223714 max 223714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223714 Ave neighs/atom = 111.85700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.83882354326, Press = 0.195981452342333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -10427.782 -10427.782 -10512.071 -10512.071 326.20997 326.20997 27230.6 27230.6 -1420.7792 -1420.7792 174000 -10431.338 -10431.338 -10515.683 -10515.683 326.42229 326.42229 27244.761 27244.761 -2616.6728 -2616.6728 Loop time of 58.3645 on 1 procs for 1000 steps with 2000 atoms Performance: 1.480 ns/day, 16.212 hours/ns, 17.134 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.185 | 58.185 | 58.185 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045908 | 0.045908 | 0.045908 | 0.0 | 0.08 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.21 Other | | 0.01197 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223714.0 ave 223714 max 223714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223714 Ave neighs/atom = 111.85700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840390712726, Press = 0.732338975469398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -10431.338 -10431.338 -10515.683 -10515.683 326.42229 326.42229 27244.761 27244.761 -2616.6728 -2616.6728 175000 -10427.094 -10427.094 -10513.547 -10513.547 334.58231 334.58231 27201.504 27201.504 156.82717 156.82717 Loop time of 56.6121 on 1 procs for 1000 steps with 2000 atoms Performance: 1.526 ns/day, 15.726 hours/ns, 17.664 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.481 | 56.481 | 56.481 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02805 | 0.02805 | 0.02805 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.09171 | 0.09171 | 0.09171 | 0.0 | 0.16 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223758.0 ave 223758 max 223758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223758 Ave neighs/atom = 111.87900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.823857498238, Press = 0.699625610801711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -10427.094 -10427.094 -10513.547 -10513.547 334.58231 334.58231 27201.504 27201.504 156.82717 156.82717 176000 -10431.537 -10431.537 -10514.042 -10514.042 319.30454 319.30454 27173.794 27173.794 1503.02 1503.02 Loop time of 57.6572 on 1 procs for 1000 steps with 2000 atoms Performance: 1.499 ns/day, 16.016 hours/ns, 17.344 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.528 | 57.528 | 57.528 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026175 | 0.026175 | 0.026175 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.091532 | 0.091532 | 0.091532 | 0.0 | 0.16 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223738.0 ave 223738 max 223738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223738 Ave neighs/atom = 111.86900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.818632838318, Press = 0.410247347918719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -10431.537 -10431.537 -10514.042 -10514.042 319.30454 319.30454 27173.794 27173.794 1503.02 1503.02 177000 -10426.868 -10426.868 -10514.747 -10514.747 340.10131 340.10131 27173.602 27173.602 1570.7691 1570.7691 Loop time of 59.3047 on 1 procs for 1000 steps with 2000 atoms Performance: 1.457 ns/day, 16.474 hours/ns, 16.862 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.155 | 59.155 | 59.155 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026171 | 0.026171 | 0.026171 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11234 | 0.11234 | 0.11234 | 0.0 | 0.19 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223754.0 ave 223754 max 223754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223754 Ave neighs/atom = 111.87700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.799717334551, Press = 0.24731598720615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -10426.868 -10426.868 -10514.747 -10514.747 340.10131 340.10131 27173.602 27173.602 1570.7691 1570.7691 178000 -10429.551 -10429.551 -10514.971 -10514.971 330.58431 330.58431 27171.172 27171.172 1606.7847 1606.7847 Loop time of 57.2083 on 1 procs for 1000 steps with 2000 atoms Performance: 1.510 ns/day, 15.891 hours/ns, 17.480 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.079 | 57.079 | 57.079 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026208 | 0.026208 | 0.026208 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.091619 | 0.091619 | 0.091619 | 0.0 | 0.16 Other | | 0.01172 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223770.0 ave 223770 max 223770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223770 Ave neighs/atom = 111.88500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798494605217, Press = 0.0339036396867574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -10429.551 -10429.551 -10514.971 -10514.971 330.58431 330.58431 27171.172 27171.172 1606.7847 1606.7847 179000 -10428.543 -10428.543 -10515.59 -10515.59 336.88156 336.88156 27183.03 27183.03 933.98152 933.98152 Loop time of 57.7649 on 1 procs for 1000 steps with 2000 atoms Performance: 1.496 ns/day, 16.046 hours/ns, 17.312 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.636 | 57.636 | 57.636 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026254 | 0.026254 | 0.026254 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.091543 | 0.091543 | 0.091543 | 0.0 | 0.16 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223768.0 ave 223768 max 223768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223768 Ave neighs/atom = 111.88400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.815894617524, Press = -0.283536094141672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -10428.543 -10428.543 -10515.59 -10515.59 336.88156 336.88156 27183.03 27183.03 933.98152 933.98152 180000 -10424.005 -10424.005 -10511.073 -10511.073 336.96248 336.96248 27232.172 27232.172 -1440.8372 -1440.8372 Loop time of 58.0423 on 1 procs for 1000 steps with 2000 atoms Performance: 1.489 ns/day, 16.123 hours/ns, 17.229 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.913 | 57.913 | 57.913 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026126 | 0.026126 | 0.026126 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.091414 | 0.091414 | 0.091414 | 0.0 | 0.16 Other | | 0.0116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223750.0 ave 223750 max 223750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223750 Ave neighs/atom = 111.87500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.829055407933, Press = -0.374050062490068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -10424.005 -10424.005 -10511.073 -10511.073 336.96248 336.96248 27232.172 27232.172 -1440.8372 -1440.8372 181000 -10428.041 -10428.041 -10515.564 -10515.564 338.72623 338.72623 27231.934 27231.934 -1731.8008 -1731.8008 Loop time of 57.6784 on 1 procs for 1000 steps with 2000 atoms Performance: 1.498 ns/day, 16.022 hours/ns, 17.338 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.529 | 57.529 | 57.529 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045958 | 0.045958 | 0.045958 | 0.0 | 0.08 Output | 3.97e-05 | 3.97e-05 | 3.97e-05 | 0.0 | 0.00 Modify | 0.091344 | 0.091344 | 0.091344 | 0.0 | 0.16 Other | | 0.01167 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223704.0 ave 223704 max 223704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223704 Ave neighs/atom = 111.85200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.836677037503, Press = 0.0459784372678499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -10428.041 -10428.041 -10515.564 -10515.564 338.72623 338.72623 27231.934 27231.934 -1731.8008 -1731.8008 182000 -10432.899 -10432.899 -10516.617 -10516.617 323.99823 323.99823 27215.924 27215.924 -1159.7943 -1159.7943 Loop time of 57.089 on 1 procs for 1000 steps with 2000 atoms Performance: 1.513 ns/day, 15.858 hours/ns, 17.517 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.94 | 56.94 | 56.94 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025958 | 0.025958 | 0.025958 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11149 | 0.11149 | 0.11149 | 0.0 | 0.20 Other | | 0.01158 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223742.0 ave 223742 max 223742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223742 Ave neighs/atom = 111.87100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.830238009649, Press = 0.219999060289131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -10432.899 -10432.899 -10516.617 -10516.617 323.99823 323.99823 27215.924 27215.924 -1159.7943 -1159.7943 183000 -10426.053 -10426.053 -10514.142 -10514.142 340.9113 340.9113 27221.209 27221.209 -1129.6334 -1129.6334 Loop time of 58.067 on 1 procs for 1000 steps with 2000 atoms Performance: 1.488 ns/day, 16.130 hours/ns, 17.221 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.907 | 57.907 | 57.907 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026236 | 0.026236 | 0.026236 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.1219 | 0.1219 | 0.1219 | 0.0 | 0.21 Other | | 0.01182 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223790.0 ave 223790 max 223790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223790 Ave neighs/atom = 111.89500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.821657783979, Press = 0.335657507587825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -10426.053 -10426.053 -10514.142 -10514.142 340.9113 340.9113 27221.209 27221.209 -1129.6334 -1129.6334 184000 -10429.037 -10429.037 -10514.277 -10514.277 329.88592 329.88592 27202.802 27202.802 -69.016351 -69.016351 Loop time of 56.1321 on 1 procs for 1000 steps with 2000 atoms Performance: 1.539 ns/day, 15.592 hours/ns, 17.815 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.002 | 56.002 | 56.002 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026029 | 0.026029 | 0.026029 | 0.0 | 0.05 Output | 6.38e-05 | 6.38e-05 | 6.38e-05 | 0.0 | 0.00 Modify | 0.091193 | 0.091193 | 0.091193 | 0.0 | 0.16 Other | | 0.0124 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223752.0 ave 223752 max 223752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223752 Ave neighs/atom = 111.87600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.832875306518, Press = 0.609119642550174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -10429.037 -10429.037 -10514.277 -10514.277 329.88592 329.88592 27202.802 27202.802 -69.016351 -69.016351 185000 -10425.561 -10425.561 -10513.054 -10513.054 338.60664 338.60664 27154.928 27154.928 2980.8789 2980.8789 Loop time of 58.8811 on 1 procs for 1000 steps with 2000 atoms Performance: 1.467 ns/day, 16.356 hours/ns, 16.983 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.731 | 58.731 | 58.731 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026244 | 0.026244 | 0.026244 | 0.0 | 0.04 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.11246 | 0.11246 | 0.11246 | 0.0 | 0.19 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223746.0 ave 223746 max 223746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223746 Ave neighs/atom = 111.87300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.849016494361, Press = 0.803406342696362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -10425.561 -10425.561 -10513.054 -10513.054 338.60664 338.60664 27154.928 27154.928 2980.8789 2980.8789 186000 -10430.206 -10430.206 -10516.467 -10516.467 333.83641 333.83641 27149.45 27149.45 2807.5019 2807.5019 Loop time of 58.6658 on 1 procs for 1000 steps with 2000 atoms Performance: 1.473 ns/day, 16.296 hours/ns, 17.046 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.537 | 58.537 | 58.537 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025791 | 0.025791 | 0.025791 | 0.0 | 0.04 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.091342 | 0.091342 | 0.091342 | 0.0 | 0.16 Other | | 0.01143 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223828.0 ave 223828 max 223828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223828 Ave neighs/atom = 111.91400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.846075514041, Press = 0.373025363594667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -10430.206 -10430.206 -10516.467 -10516.467 333.83641 333.83641 27149.45 27149.45 2807.5019 2807.5019 187000 -10423.446 -10423.446 -10510.469 -10510.469 336.78576 336.78576 27173.923 27173.923 2133.3639 2133.3639 Loop time of 57.0248 on 1 procs for 1000 steps with 2000 atoms Performance: 1.515 ns/day, 15.840 hours/ns, 17.536 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.896 | 56.896 | 56.896 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026035 | 0.026035 | 0.026035 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.09099 | 0.09099 | 0.09099 | 0.0 | 0.16 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223820.0 ave 223820 max 223820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223820 Ave neighs/atom = 111.91000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.850707143738, Press = 0.145876407972301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -10423.446 -10423.446 -10510.469 -10510.469 336.78576 336.78576 27173.923 27173.923 2133.3639 2133.3639 188000 -10428.667 -10428.667 -10511.193 -10511.193 319.38694 319.38694 27189.501 27189.501 839.97411 839.97411 Loop time of 57.9538 on 1 procs for 1000 steps with 2000 atoms Performance: 1.491 ns/day, 16.098 hours/ns, 17.255 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.824 | 57.824 | 57.824 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026197 | 0.026197 | 0.026197 | 0.0 | 0.05 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.091978 | 0.091978 | 0.091978 | 0.0 | 0.16 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223786.0 ave 223786 max 223786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223786 Ave neighs/atom = 111.89300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.863950690621, Press = 0.0324479776751026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -10428.667 -10428.667 -10511.193 -10511.193 319.38694 319.38694 27189.501 27189.501 839.97411 839.97411 189000 -10425.954 -10425.954 -10513.914 -10513.914 340.41555 340.41555 27215.378 27215.378 -672.25526 -672.25526 Loop time of 55.5888 on 1 procs for 1000 steps with 2000 atoms Performance: 1.554 ns/day, 15.441 hours/ns, 17.989 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.461 | 55.461 | 55.461 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025933 | 0.025933 | 0.025933 | 0.0 | 0.05 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.090775 | 0.090775 | 0.090775 | 0.0 | 0.16 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223752.0 ave 223752 max 223752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223752 Ave neighs/atom = 111.87600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.872729574908, Press = 0.0212699478922493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -10425.954 -10425.954 -10513.914 -10513.914 340.41555 340.41555 27215.378 27215.378 -672.25526 -672.25526 190000 -10427.772 -10427.772 -10513.619 -10513.619 332.23647 332.23647 27230.432 27230.432 -1411.3374 -1411.3374 Loop time of 54.1005 on 1 procs for 1000 steps with 2000 atoms Performance: 1.597 ns/day, 15.028 hours/ns, 18.484 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.97 | 53.97 | 53.97 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02722 | 0.02722 | 0.02722 | 0.0 | 0.05 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.09152 | 0.09152 | 0.09152 | 0.0 | 0.17 Other | | 0.01182 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223766.0 ave 223766 max 223766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223766 Ave neighs/atom = 111.88300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.875639355111, Press = 0.0430714636059418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -10427.772 -10427.772 -10513.619 -10513.619 332.23647 332.23647 27230.432 27230.432 -1411.3374 -1411.3374 191000 -10426.313 -10426.313 -10512.249 -10512.249 332.58162 332.58162 27256.783 27256.783 -2924.1469 -2924.1469 Loop time of 54.2083 on 1 procs for 1000 steps with 2000 atoms Performance: 1.594 ns/day, 15.058 hours/ns, 18.447 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.08 | 54.08 | 54.08 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026046 | 0.026046 | 0.026046 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.09123 | 0.09123 | 0.09123 | 0.0 | 0.17 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223744.0 ave 223744 max 223744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223744 Ave neighs/atom = 111.87200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.894586418706, Press = 0.194656047002169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -10426.313 -10426.313 -10512.249 -10512.249 332.58162 332.58162 27256.783 27256.783 -2924.1469 -2924.1469 192000 -10427.346 -10427.346 -10513.701 -10513.701 334.20446 334.20446 27253.839 27253.839 -2813.3691 -2813.3691 Loop time of 54.168 on 1 procs for 1000 steps with 2000 atoms Performance: 1.595 ns/day, 15.047 hours/ns, 18.461 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.039 | 54.039 | 54.039 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025787 | 0.025787 | 0.025787 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.091647 | 0.091647 | 0.091647 | 0.0 | 0.17 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223746.0 ave 223746 max 223746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223746 Ave neighs/atom = 111.87300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.902156017997, Press = 0.61160961063473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -10427.346 -10427.346 -10513.701 -10513.701 334.20446 334.20446 27253.839 27253.839 -2813.3691 -2813.3691 193000 -10431.703 -10431.703 -10517.868 -10517.868 333.46772 333.46772 27205.882 27205.882 -569.97406 -569.97406 Loop time of 53.8365 on 1 procs for 1000 steps with 2000 atoms Performance: 1.605 ns/day, 14.955 hours/ns, 18.575 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.708 | 53.708 | 53.708 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025825 | 0.025825 | 0.025825 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090916 | 0.090916 | 0.090916 | 0.0 | 0.17 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223766.0 ave 223766 max 223766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223766 Ave neighs/atom = 111.88300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905580443072, Press = 0.541971382428704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -10431.703 -10431.703 -10517.868 -10517.868 333.46772 333.46772 27205.882 27205.882 -569.97406 -569.97406 194000 -10425.878 -10425.878 -10512.251 -10512.251 334.26944 334.26944 27194.58 27194.58 639.1011 639.1011 Loop time of 54.2231 on 1 procs for 1000 steps with 2000 atoms Performance: 1.593 ns/day, 15.062 hours/ns, 18.442 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.095 | 54.095 | 54.095 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025871 | 0.025871 | 0.025871 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.091244 | 0.091244 | 0.091244 | 0.0 | 0.17 Other | | 0.01143 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223816.0 ave 223816 max 223816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223816 Ave neighs/atom = 111.90800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.89507779725, Press = 0.39975114182098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -10425.878 -10425.878 -10512.251 -10512.251 334.26944 334.26944 27194.58 27194.58 639.1011 639.1011 195000 -10431.689 -10431.689 -10516.811 -10516.811 329.42974 329.42974 27181.083 27181.083 953.78504 953.78504 Loop time of 53.8517 on 1 procs for 1000 steps with 2000 atoms Performance: 1.604 ns/day, 14.959 hours/ns, 18.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.723 | 53.723 | 53.723 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025929 | 0.025929 | 0.025929 | 0.0 | 0.05 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.091278 | 0.091278 | 0.091278 | 0.0 | 0.17 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223750.0 ave 223750 max 223750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223750 Ave neighs/atom = 111.87500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.894500650474, Press = 0.251980220291651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -10431.689 -10431.689 -10516.811 -10516.811 329.42974 329.42974 27181.083 27181.083 953.78504 953.78504 196000 -10427.755 -10427.755 -10514.042 -10514.042 333.93956 333.93956 27181.412 27181.412 1202.4109 1202.4109 Loop time of 53.5128 on 1 procs for 1000 steps with 2000 atoms Performance: 1.615 ns/day, 14.865 hours/ns, 18.687 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.385 | 53.385 | 53.385 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025976 | 0.025976 | 0.025976 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.09049 | 0.09049 | 0.09049 | 0.0 | 0.17 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223788.0 ave 223788 max 223788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223788 Ave neighs/atom = 111.89400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.882619486293, Press = 0.195893797064517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -10427.755 -10427.755 -10514.042 -10514.042 333.93956 333.93956 27181.412 27181.412 1202.4109 1202.4109 197000 -10429.861 -10429.861 -10512.888 -10512.888 321.32466 321.32466 27178.024 27178.024 1287.2901 1287.2901 Loop time of 53.8407 on 1 procs for 1000 steps with 2000 atoms Performance: 1.605 ns/day, 14.956 hours/ns, 18.573 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.712 | 53.712 | 53.712 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025897 | 0.025897 | 0.025897 | 0.0 | 0.05 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.091113 | 0.091113 | 0.091113 | 0.0 | 0.17 Other | | 0.01158 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223782.0 ave 223782 max 223782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223782 Ave neighs/atom = 111.89100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.882077245644, Press = -0.00534026647605379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -10429.861 -10429.861 -10512.888 -10512.888 321.32466 321.32466 27178.024 27178.024 1287.2901 1287.2901 198000 -10428.358 -10428.358 -10511.86 -10511.86 323.15931 323.15931 27205.609 27205.609 -183.59034 -183.59034 Loop time of 54.2312 on 1 procs for 1000 steps with 2000 atoms Performance: 1.593 ns/day, 15.064 hours/ns, 18.440 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.101 | 54.101 | 54.101 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026734 | 0.026734 | 0.026734 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.091782 | 0.091782 | 0.091782 | 0.0 | 0.17 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223776.0 ave 223776 max 223776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223776 Ave neighs/atom = 111.88800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881699184314, Press = -0.100707752376536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -10428.358 -10428.358 -10511.86 -10511.86 323.15931 323.15931 27205.609 27205.609 -183.59034 -183.59034 199000 -10426.891 -10426.891 -10513.259 -10513.259 334.25047 334.25047 27227.602 27227.602 -1268.5696 -1268.5696 Loop time of 53.7206 on 1 procs for 1000 steps with 2000 atoms Performance: 1.608 ns/day, 14.922 hours/ns, 18.615 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.592 | 53.592 | 53.592 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025912 | 0.025912 | 0.025912 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090987 | 0.090987 | 0.090987 | 0.0 | 0.17 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223716.0 ave 223716 max 223716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223716 Ave neighs/atom = 111.85800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.897354079581, Press = -0.0566292559687697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -10426.891 -10426.891 -10513.259 -10513.259 334.25047 334.25047 27227.602 27227.602 -1268.5696 -1268.5696 200000 -10425.968 -10425.968 -10509.182 -10509.182 322.04662 322.04662 27241.311 27241.311 -1746.6719 -1746.6719 Loop time of 53.8733 on 1 procs for 1000 steps with 2000 atoms Performance: 1.604 ns/day, 14.965 hours/ns, 18.562 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.745 | 53.745 | 53.745 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02568 | 0.02568 | 0.02568 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.091048 | 0.091048 | 0.091048 | 0.0 | 0.17 Other | | 0.01161 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223754.0 ave 223754 max 223754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223754 Ave neighs/atom = 111.87700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905139446679, Press = 0.119148218978915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -10425.968 -10425.968 -10509.182 -10509.182 322.04662 322.04662 27241.311 27241.311 -1746.6719 -1746.6719 201000 -10430.162 -10430.162 -10513.371 -10513.371 322.02431 322.02431 27242.215 27242.215 -2401.1571 -2401.1571 Loop time of 54.0873 on 1 procs for 1000 steps with 2000 atoms Performance: 1.597 ns/day, 15.024 hours/ns, 18.489 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.958 | 53.958 | 53.958 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026106 | 0.026106 | 0.026106 | 0.0 | 0.05 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.091661 | 0.091661 | 0.091661 | 0.0 | 0.17 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223666.0 ave 223666 max 223666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223666 Ave neighs/atom = 111.83300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905861050485, Press = 0.342509854505867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -10430.162 -10430.162 -10513.371 -10513.371 322.02431 322.02431 27242.215 27242.215 -2401.1571 -2401.1571 202000 -10427.125 -10427.125 -10512.743 -10512.743 331.34924 331.34924 27233.579 27233.579 -1624.9151 -1624.9151 Loop time of 54.1463 on 1 procs for 1000 steps with 2000 atoms Performance: 1.596 ns/day, 15.041 hours/ns, 18.468 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.017 | 54.017 | 54.017 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026042 | 0.026042 | 0.026042 | 0.0 | 0.05 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.091239 | 0.091239 | 0.091239 | 0.0 | 0.17 Other | | 0.01168 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223736.0 ave 223736 max 223736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223736 Ave neighs/atom = 111.86800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.906856383132, Press = 0.781356074606987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -10427.125 -10427.125 -10512.743 -10512.743 331.34924 331.34924 27233.579 27233.579 -1624.9151 -1624.9151 203000 -10428.448 -10428.448 -10512.904 -10512.904 326.85491 326.85491 27190.429 27190.429 802.21859 802.21859 Loop time of 54.0043 on 1 procs for 1000 steps with 2000 atoms Performance: 1.600 ns/day, 15.001 hours/ns, 18.517 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.876 | 53.876 | 53.876 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025827 | 0.025827 | 0.025827 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.09097 | 0.09097 | 0.09097 | 0.0 | 0.17 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223718.0 ave 223718 max 223718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223718 Ave neighs/atom = 111.85900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907760747478, Press = 0.531137590601893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -10428.448 -10428.448 -10512.904 -10512.904 326.85491 326.85491 27190.429 27190.429 802.21859 802.21859 204000 -10428.391 -10428.391 -10513.497 -10513.497 329.3699 329.3699 27186.195 27186.195 961.44267 961.44267 Loop time of 54.0452 on 1 procs for 1000 steps with 2000 atoms Performance: 1.599 ns/day, 15.013 hours/ns, 18.503 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.917 | 53.917 | 53.917 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026005 | 0.026005 | 0.026005 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.090761 | 0.090761 | 0.090761 | 0.0 | 0.17 Other | | 0.01153 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223768.0 ave 223768 max 223768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223768 Ave neighs/atom = 111.88400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.919788487761, Press = 0.343845773896792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -10428.391 -10428.391 -10513.497 -10513.497 329.3699 329.3699 27186.195 27186.195 961.44267 961.44267 205000 -10425.332 -10425.332 -10513.197 -10513.197 340.04807 340.04807 27180.976 27180.976 1486.1295 1486.1295 Loop time of 53.7044 on 1 procs for 1000 steps with 2000 atoms Performance: 1.609 ns/day, 14.918 hours/ns, 18.620 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.572 | 53.572 | 53.572 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025871 | 0.025871 | 0.025871 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.095338 | 0.095338 | 0.095338 | 0.0 | 0.18 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223754.0 ave 223754 max 223754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223754 Ave neighs/atom = 111.87700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.921081476527, Press = 0.252900041066062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -10425.332 -10425.332 -10513.197 -10513.197 340.04807 340.04807 27180.976 27180.976 1486.1295 1486.1295 206000 -10428.475 -10428.475 -10513.952 -10513.952 330.80564 330.80564 27169.771 27169.771 1873.5193 1873.5193 Loop time of 54.2359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.593 ns/day, 15.066 hours/ns, 18.438 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.106 | 54.106 | 54.106 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025979 | 0.025979 | 0.025979 | 0.0 | 0.05 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.092138 | 0.092138 | 0.092138 | 0.0 | 0.17 Other | | 0.01167 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223742.0 ave 223742 max 223742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223742 Ave neighs/atom = 111.87100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.92769264103, Press = 0.12237320170747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -10428.475 -10428.475 -10513.952 -10513.952 330.80564 330.80564 27169.771 27169.771 1873.5193 1873.5193 207000 -10425.884 -10425.884 -10511.45 -10511.45 331.15005 331.15005 27177.29 27177.29 1693.3707 1693.3707 Loop time of 53.8868 on 1 procs for 1000 steps with 2000 atoms Performance: 1.603 ns/day, 14.969 hours/ns, 18.557 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.758 | 53.758 | 53.758 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026036 | 0.026036 | 0.026036 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.091064 | 0.091064 | 0.091064 | 0.0 | 0.17 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223796.0 ave 223796 max 223796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223796 Ave neighs/atom = 111.89800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.941377674289, Press = -0.357516918638728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -10425.884 -10425.884 -10511.45 -10511.45 331.15005 331.15005 27177.29 27177.29 1693.3707 1693.3707 208000 -10426.752 -10426.752 -10514.928 -10514.928 341.24746 341.24746 27226.399 27226.399 -1417.1654 -1417.1654 Loop time of 53.9298 on 1 procs for 1000 steps with 2000 atoms Performance: 1.602 ns/day, 14.981 hours/ns, 18.543 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.801 | 53.801 | 53.801 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025994 | 0.025994 | 0.025994 | 0.0 | 0.05 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.091212 | 0.091212 | 0.091212 | 0.0 | 0.17 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223738.0 ave 223738 max 223738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223738 Ave neighs/atom = 111.86900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.932128321619, Press = -0.186316316992421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -10426.752 -10426.752 -10514.928 -10514.928 341.24746 341.24746 27226.399 27226.399 -1417.1654 -1417.1654 209000 -10431.217 -10431.217 -10516.692 -10516.692 330.79898 330.79898 27224.864 27224.864 -1616.5386 -1616.5386 Loop time of 54.0327 on 1 procs for 1000 steps with 2000 atoms Performance: 1.599 ns/day, 15.009 hours/ns, 18.507 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.904 | 53.904 | 53.904 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026179 | 0.026179 | 0.026179 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.090717 | 0.090717 | 0.090717 | 0.0 | 0.17 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223720.0 ave 223720 max 223720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223720 Ave neighs/atom = 111.86000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.922977981364, Press = 0.0816218689669502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -10431.217 -10431.217 -10516.692 -10516.692 330.79898 330.79898 27224.864 27224.864 -1616.5386 -1616.5386 210000 -10427.461 -10427.461 -10511.658 -10511.658 325.85073 325.85073 27230.954 27230.954 -1532.1112 -1532.1112 Loop time of 53.7054 on 1 procs for 1000 steps with 2000 atoms Performance: 1.609 ns/day, 14.918 hours/ns, 18.620 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.576 | 53.576 | 53.576 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025968 | 0.025968 | 0.025968 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.091542 | 0.091542 | 0.091542 | 0.0 | 0.17 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223758.0 ave 223758 max 223758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223758 Ave neighs/atom = 111.87900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.91140747204, Press = 0.27066914734907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -10427.461 -10427.461 -10511.658 -10511.658 325.85073 325.85073 27230.954 27230.954 -1532.1112 -1532.1112 211000 -10433.011 -10433.011 -10517.319 -10517.319 326.2785 326.2785 27223.2 27223.2 -1714.6893 -1714.6893 Loop time of 54.05 on 1 procs for 1000 steps with 2000 atoms Performance: 1.599 ns/day, 15.014 hours/ns, 18.501 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.921 | 53.921 | 53.921 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025857 | 0.025857 | 0.025857 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.091501 | 0.091501 | 0.091501 | 0.0 | 0.17 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223720.0 ave 223720 max 223720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223720 Ave neighs/atom = 111.86000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.906043355337, Press = 0.399237737747541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -10433.011 -10433.011 -10517.319 -10517.319 326.2785 326.2785 27223.2 27223.2 -1714.6893 -1714.6893 212000 -10428.063 -10428.063 -10514.976 -10514.976 336.36171 336.36171 27210.029 27210.029 -497.90094 -497.90094 Loop time of 53.889 on 1 procs for 1000 steps with 2000 atoms Performance: 1.603 ns/day, 14.969 hours/ns, 18.557 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.759 | 53.759 | 53.759 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025842 | 0.025842 | 0.025842 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.092094 | 0.092094 | 0.092094 | 0.0 | 0.17 Other | | 0.01158 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223782.0 ave 223782 max 223782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223782 Ave neighs/atom = 111.89100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891852285339, Press = 0.606530897822072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -10428.063 -10428.063 -10514.976 -10514.976 336.36171 336.36171 27210.029 27210.029 -497.90094 -497.90094 213000 -10426.08 -10426.08 -10512.945 -10512.945 336.17906 336.17906 27175.11 27175.11 1612.9367 1612.9367 Loop time of 53.8766 on 1 procs for 1000 steps with 2000 atoms Performance: 1.604 ns/day, 14.966 hours/ns, 18.561 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.747 | 53.747 | 53.747 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025921 | 0.025921 | 0.025921 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091585 | 0.091585 | 0.091585 | 0.0 | 0.17 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223762.0 ave 223762 max 223762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223762 Ave neighs/atom = 111.88100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.894889454445, Press = 0.713601215337744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -10426.08 -10426.08 -10512.945 -10512.945 336.17906 336.17906 27175.11 27175.11 1612.9367 1612.9367 214000 -10429.957 -10429.957 -10514.474 -10514.474 327.0873 327.0873 27161.707 27161.707 2092.8876 2092.8876 Loop time of 53.7275 on 1 procs for 1000 steps with 2000 atoms Performance: 1.608 ns/day, 14.924 hours/ns, 18.612 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.599 | 53.599 | 53.599 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026029 | 0.026029 | 0.026029 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.09089 | 0.09089 | 0.09089 | 0.0 | 0.17 Other | | 0.0116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223758.0 ave 223758 max 223758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223758 Ave neighs/atom = 111.87900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.896808589376, Press = 0.421980148218175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -10429.957 -10429.957 -10514.474 -10514.474 327.0873 327.0873 27161.707 27161.707 2092.8876 2092.8876 215000 -10424.533 -10424.533 -10512.224 -10512.224 339.37502 339.37502 27183.229 27183.229 1230.4967 1230.4967 Loop time of 51.5536 on 1 procs for 1000 steps with 2000 atoms Performance: 1.676 ns/day, 14.320 hours/ns, 19.397 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.429 | 51.429 | 51.429 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025222 | 0.025222 | 0.025222 | 0.0 | 0.05 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.08825 | 0.08825 | 0.08825 | 0.0 | 0.17 Other | | 0.01125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223818.0 ave 223818 max 223818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223818 Ave neighs/atom = 111.90900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.912810561347, Press = 0.238466521728901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -10424.533 -10424.533 -10512.224 -10512.224 339.37502 339.37502 27183.229 27183.229 1230.4967 1230.4967 216000 -10428.431 -10428.431 -10514.066 -10514.066 331.41866 331.41866 27182.918 27182.918 1031.3876 1031.3876 Loop time of 51.7595 on 1 procs for 1000 steps with 2000 atoms Performance: 1.669 ns/day, 14.378 hours/ns, 19.320 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.634 | 51.634 | 51.634 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025245 | 0.025245 | 0.025245 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088756 | 0.088756 | 0.088756 | 0.0 | 0.17 Other | | 0.01116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223708.0 ave 223708 max 223708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223708 Ave neighs/atom = 111.85400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.920412566926, Press = 0.132911372855281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -10428.431 -10428.431 -10514.066 -10514.066 331.41866 331.41866 27182.918 27182.918 1031.3876 1031.3876 217000 -10428.525 -10428.525 -10514.322 -10514.322 332.04419 332.04419 27197.443 27197.443 120.12893 120.12893 Loop time of 52.0642 on 1 procs for 1000 steps with 2000 atoms Performance: 1.659 ns/day, 14.462 hours/ns, 19.207 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.938 | 51.938 | 51.938 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025421 | 0.025421 | 0.025421 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.089289 | 0.089289 | 0.089289 | 0.0 | 0.17 Other | | 0.01118 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223778.0 ave 223778 max 223778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223778 Ave neighs/atom = 111.88900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.936155152239, Press = -0.0115269631709316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -10428.525 -10428.525 -10514.322 -10514.322 332.04419 332.04419 27197.443 27197.443 120.12893 120.12893 218000 -10425.143 -10425.143 -10511.893 -10511.893 335.73296 335.73296 27239.795 27239.795 -2016.3012 -2016.3012 Loop time of 51.4184 on 1 procs for 1000 steps with 2000 atoms Performance: 1.680 ns/day, 14.283 hours/ns, 19.448 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.294 | 51.294 | 51.294 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025008 | 0.025008 | 0.025008 | 0.0 | 0.05 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.088173 | 0.088173 | 0.088173 | 0.0 | 0.17 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223776.0 ave 223776 max 223776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223776 Ave neighs/atom = 111.88800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.941810163428, Press = -0.207461312599665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -10425.143 -10425.143 -10511.893 -10511.893 335.73296 335.73296 27239.795 27239.795 -2016.3012 -2016.3012 219000 -10430.34 -10430.34 -10516.408 -10516.408 333.09274 333.09274 27272.752 27272.752 -4455.3032 -4455.3032 Loop time of 51.4858 on 1 procs for 1000 steps with 2000 atoms Performance: 1.678 ns/day, 14.302 hours/ns, 19.423 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.361 | 51.361 | 51.361 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025132 | 0.025132 | 0.025132 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.088605 | 0.088605 | 0.088605 | 0.0 | 0.17 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223766.0 ave 223766 max 223766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223766 Ave neighs/atom = 111.88300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.944014103453, Press = 0.0769926713425046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -10430.34 -10430.34 -10516.408 -10516.408 333.09274 333.09274 27272.752 27272.752 -4455.3032 -4455.3032 220000 -10426.987 -10426.987 -10514.125 -10514.125 337.23382 337.23382 27235.423 27235.423 -1919.5855 -1919.5855 Loop time of 51.6775 on 1 procs for 1000 steps with 2000 atoms Performance: 1.672 ns/day, 14.355 hours/ns, 19.351 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.552 | 51.552 | 51.552 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025054 | 0.025054 | 0.025054 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.088691 | 0.088691 | 0.088691 | 0.0 | 0.17 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223694.0 ave 223694 max 223694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223694 Ave neighs/atom = 111.84700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.938572310034, Press = 0.374312786799387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -10426.987 -10426.987 -10514.125 -10514.125 337.23382 337.23382 27235.423 27235.423 -1919.5855 -1919.5855 221000 -10428.055 -10428.055 -10515.34 -10515.34 337.80552 337.80552 27209.004 27209.004 -550.53786 -550.53786 Loop time of 51.7312 on 1 procs for 1000 steps with 2000 atoms Performance: 1.670 ns/day, 14.370 hours/ns, 19.331 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.606 | 51.606 | 51.606 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025217 | 0.025217 | 0.025217 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.08846 | 0.08846 | 0.08846 | 0.0 | 0.17 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223736.0 ave 223736 max 223736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223736 Ave neighs/atom = 111.86800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.938011243008, Press = 0.499038558434584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -10428.055 -10428.055 -10515.34 -10515.34 337.80552 337.80552 27209.004 27209.004 -550.53786 -550.53786 222000 -10424.677 -10424.677 -10512.179 -10512.179 338.64228 338.64228 27190.703 27190.703 746.25693 746.25693 Loop time of 51.4758 on 1 procs for 1000 steps with 2000 atoms Performance: 1.678 ns/day, 14.299 hours/ns, 19.427 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.349 | 51.349 | 51.349 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027117 | 0.027117 | 0.027117 | 0.0 | 0.05 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.088212 | 0.088212 | 0.088212 | 0.0 | 0.17 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223770.0 ave 223770 max 223770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223770 Ave neighs/atom = 111.88500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.940871360925, Press = 0.502876855670795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -10424.677 -10424.677 -10512.179 -10512.179 338.64228 338.64228 27190.703 27190.703 746.25693 746.25693 223000 -10430.504 -10430.504 -10515.419 -10515.419 328.63153 328.63153 27151.189 27151.189 2561.4516 2561.4516 Loop time of 52.0284 on 1 procs for 1000 steps with 2000 atoms Performance: 1.661 ns/day, 14.452 hours/ns, 19.220 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.902 | 51.902 | 51.902 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025272 | 0.025272 | 0.025272 | 0.0 | 0.05 Output | 6.65e-05 | 6.65e-05 | 6.65e-05 | 0.0 | 0.00 Modify | 0.08943 | 0.08943 | 0.08943 | 0.0 | 0.17 Other | | 0.01119 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223734.0 ave 223734 max 223734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223734 Ave neighs/atom = 111.86700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.941198408005, Press = 0.444405832271333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -10430.504 -10430.504 -10515.419 -10515.419 328.63153 328.63153 27151.189 27151.189 2561.4516 2561.4516 224000 -10426.464 -10426.464 -10515.47 -10515.47 344.45965 344.45965 27145.053 27145.053 3276.3101 3276.3101 Loop time of 51.9581 on 1 procs for 1000 steps with 2000 atoms Performance: 1.663 ns/day, 14.433 hours/ns, 19.246 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.833 | 51.833 | 51.833 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025277 | 0.025277 | 0.025277 | 0.0 | 0.05 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.089086 | 0.089086 | 0.089086 | 0.0 | 0.17 Other | | 0.0112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223794.0 ave 223794 max 223794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223794 Ave neighs/atom = 111.89700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.932189330327, Press = 0.181107324069136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -10426.464 -10426.464 -10515.47 -10515.47 344.45965 344.45965 27145.053 27145.053 3276.3101 3276.3101 225000 -10432.604 -10432.604 -10517.943 -10517.943 330.26859 330.26859 27177.008 27177.008 966.03635 966.03635 Loop time of 51.5795 on 1 procs for 1000 steps with 2000 atoms Performance: 1.675 ns/day, 14.328 hours/ns, 19.388 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.455 | 51.455 | 51.455 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02504 | 0.02504 | 0.02504 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.088455 | 0.088455 | 0.088455 | 0.0 | 0.17 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223800.0 ave 223800 max 223800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223800 Ave neighs/atom = 111.90000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.922724086439, Press = 0.058726540537888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -10432.604 -10432.604 -10517.943 -10517.943 330.26859 330.26859 27177.008 27177.008 966.03635 966.03635 226000 -10426.615 -10426.615 -10512.827 -10512.827 333.64793 333.64793 27204.375 27204.375 -77.706571 -77.706571 Loop time of 52.2723 on 1 procs for 1000 steps with 2000 atoms Performance: 1.653 ns/day, 14.520 hours/ns, 19.131 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.146 | 52.146 | 52.146 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025539 | 0.025539 | 0.025539 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089535 | 0.089535 | 0.089535 | 0.0 | 0.17 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223826.0 ave 223826 max 223826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223826 Ave neighs/atom = 111.91300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.917982071181, Press = 0.140989437448418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -10426.615 -10426.615 -10512.827 -10512.827 333.64793 333.64793 27204.375 27204.375 -77.706571 -77.706571 227000 -10430.308 -10430.308 -10515.205 -10515.205 328.56083 328.56083 27211.959 27211.959 -788.04165 -788.04165 Loop time of 51.5035 on 1 procs for 1000 steps with 2000 atoms Performance: 1.678 ns/day, 14.307 hours/ns, 19.416 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.379 | 51.379 | 51.379 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025077 | 0.025077 | 0.025077 | 0.0 | 0.05 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.088605 | 0.088605 | 0.088605 | 0.0 | 0.17 Other | | 0.01121 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223754.0 ave 223754 max 223754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223754 Ave neighs/atom = 111.87700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.91060173914, Press = 0.173424949178871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -10430.308 -10430.308 -10515.205 -10515.205 328.56083 328.56083 27211.959 27211.959 -788.04165 -788.04165 228000 -10428.526 -10428.526 -10514.02 -10514.02 330.87152 330.87152 27227.042 27227.042 -1532.7471 -1532.7471 Loop time of 51.1456 on 1 procs for 1000 steps with 2000 atoms Performance: 1.689 ns/day, 14.207 hours/ns, 19.552 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.02 | 51.02 | 51.02 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025163 | 0.025163 | 0.025163 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.088848 | 0.088848 | 0.088848 | 0.0 | 0.17 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223766.0 ave 223766 max 223766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223766 Ave neighs/atom = 111.88300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.915541772461, Press = 0.189627451684518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -10428.526 -10428.526 -10514.02 -10514.02 330.87152 330.87152 27227.042 27227.042 -1532.7471 -1532.7471 229000 -10422.1 -10422.1 -10510.577 -10510.577 342.41458 342.41458 27287.79 27287.79 -4491.05 -4491.05 Loop time of 51.8657 on 1 procs for 1000 steps with 2000 atoms Performance: 1.666 ns/day, 14.407 hours/ns, 19.281 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.74 | 51.74 | 51.74 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025583 | 0.025583 | 0.025583 | 0.0 | 0.05 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.088936 | 0.088936 | 0.088936 | 0.0 | 0.17 Other | | 0.01123 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223714.0 ave 223714 max 223714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223714 Ave neighs/atom = 111.85700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.920512986789, Press = 0.434055279312779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -10422.1 -10422.1 -10510.577 -10510.577 342.41458 342.41458 27287.79 27287.79 -4491.05 -4491.05 230000 -10428.795 -10428.795 -10513.975 -10513.975 329.6554 329.6554 27228.421 27228.421 -1672.7006 -1672.7006 Loop time of 51.6274 on 1 procs for 1000 steps with 2000 atoms Performance: 1.674 ns/day, 14.341 hours/ns, 19.370 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.502 | 51.502 | 51.502 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025165 | 0.025165 | 0.025165 | 0.0 | 0.05 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.088817 | 0.088817 | 0.088817 | 0.0 | 0.17 Other | | 0.01116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223686.0 ave 223686 max 223686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223686 Ave neighs/atom = 111.84300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.931081427914, Press = 0.681214670088858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -10428.795 -10428.795 -10513.975 -10513.975 329.6554 329.6554 27228.421 27228.421 -1672.7006 -1672.7006 231000 -10425.242 -10425.242 -10513.028 -10513.028 339.74407 339.74407 27196.992 27196.992 349.93791 349.93791 Loop time of 52.055 on 1 procs for 1000 steps with 2000 atoms Performance: 1.660 ns/day, 14.460 hours/ns, 19.210 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.929 | 51.929 | 51.929 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025307 | 0.025307 | 0.025307 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.088953 | 0.088953 | 0.088953 | 0.0 | 0.17 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223746.0 ave 223746 max 223746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223746 Ave neighs/atom = 111.87300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.943021895336, Press = 0.570777849843068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -10425.242 -10425.242 -10513.028 -10513.028 339.74407 339.74407 27196.992 27196.992 349.93791 349.93791 232000 -10426.369 -10426.369 -10512.452 -10512.452 333.15106 333.15106 27175.082 27175.082 1649.4457 1649.4457 Loop time of 52.153 on 1 procs for 1000 steps with 2000 atoms Performance: 1.657 ns/day, 14.487 hours/ns, 19.174 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.027 | 52.027 | 52.027 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025133 | 0.025133 | 0.025133 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089365 | 0.089365 | 0.089365 | 0.0 | 0.17 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223720.0 ave 223720 max 223720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223720 Ave neighs/atom = 111.86000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.942504500023, Press = 0.465968139238399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -10426.369 -10426.369 -10512.452 -10512.452 333.15106 333.15106 27175.082 27175.082 1649.4457 1649.4457 233000 -10426.487 -10426.487 -10513.652 -10513.652 337.33777 337.33777 27176.686 27176.686 1502.3859 1502.3859 Loop time of 51.6983 on 1 procs for 1000 steps with 2000 atoms Performance: 1.671 ns/day, 14.361 hours/ns, 19.343 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.572 | 51.572 | 51.572 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025389 | 0.025389 | 0.025389 | 0.0 | 0.05 Output | 4.07e-05 | 4.07e-05 | 4.07e-05 | 0.0 | 0.00 Modify | 0.089195 | 0.089195 | 0.089195 | 0.0 | 0.17 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223776.0 ave 223776 max 223776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223776 Ave neighs/atom = 111.88800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.944829194921, Press = 0.307477657455999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -10426.487 -10426.487 -10513.652 -10513.652 337.33777 337.33777 27176.686 27176.686 1502.3859 1502.3859 234000 -10428.587 -10428.587 -10514.539 -10514.539 332.6442 332.6442 27185.218 27185.218 957.54221 957.54221 Loop time of 52.5753 on 1 procs for 1000 steps with 2000 atoms Performance: 1.643 ns/day, 14.604 hours/ns, 19.020 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.449 | 52.449 | 52.449 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025361 | 0.025361 | 0.025361 | 0.0 | 0.05 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.089618 | 0.089618 | 0.089618 | 0.0 | 0.17 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223794.0 ave 223794 max 223794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223794 Ave neighs/atom = 111.89700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.947018241516, Press = 0.209527242625652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -10428.587 -10428.587 -10514.539 -10514.539 332.6442 332.6442 27185.218 27185.218 957.54221 957.54221 235000 -10424.305 -10424.305 -10512.493 -10512.493 341.29902 341.29902 27202.054 27202.054 111.73749 111.73749 Loop time of 52.0509 on 1 procs for 1000 steps with 2000 atoms Performance: 1.660 ns/day, 14.459 hours/ns, 19.212 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.925 | 51.925 | 51.925 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025539 | 0.025539 | 0.025539 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.089484 | 0.089484 | 0.089484 | 0.0 | 0.17 Other | | 0.01125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223774.0 ave 223774 max 223774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223774 Ave neighs/atom = 111.88700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.955759675095, Press = 0.206831938521811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -10424.305 -10424.305 -10512.493 -10512.493 341.29902 341.29902 27202.054 27202.054 111.73749 111.73749 236000 -10429.732 -10429.732 -10515.508 -10515.508 331.96091 331.96091 27203.442 27203.442 -256.9611 -256.9611 Loop time of 51.6159 on 1 procs for 1000 steps with 2000 atoms Performance: 1.674 ns/day, 14.338 hours/ns, 19.374 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.49 | 51.49 | 51.49 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025322 | 0.025322 | 0.025322 | 0.0 | 0.05 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.088967 | 0.088967 | 0.088967 | 0.0 | 0.17 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223726.0 ave 223726 max 223726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223726 Ave neighs/atom = 111.86300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 27201.3052661959 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0