# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.897539623081684*${_u_distance} variable latticeconst_converted equal 2.897539623081684*1 lattice bcc ${latticeconst_converted} lattice bcc 2.89753962308168 Lattice spacing in x,y,z = 2.89754 2.89754 2.89754 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.9754 28.9754 28.9754) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000653982 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cr__MO_483480726117_004 pair_coeff * * Cr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 24326.9773405119 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*1*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 24326.9773405119*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 24326.9773405119 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.12262 ghost atom cutoff = 8.12262 binsize = 4.06131, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.12262 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7208.2399 -7208.2399 -7283.9872 -7283.9872 293.15 293.15 24326.977 24326.977 3325.8076 3325.8076 1000 -7132.3658 -7132.3658 -7207.7771 -7207.7771 291.84969 291.84969 24569.128 24569.128 -2797.1873 -2797.1873 Loop time of 14.0238 on 1 procs for 1000 steps with 2000 atoms Performance: 6.161 ns/day, 3.896 hours/ns, 71.307 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.69 | 13.69 | 13.69 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14987 | 0.14987 | 0.14987 | 0.0 | 1.07 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.15584 | 0.15584 | 0.15584 | 0.0 | 1.11 Other | | 0.02809 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7132.3658 -7132.3658 -7207.7771 -7207.7771 291.84969 291.84969 24569.128 24569.128 -2797.1873 -2797.1873 2000 -7129.8005 -7129.8005 -7207.135 -7207.135 299.29259 299.29259 24522.646 24522.646 1032.2321 1032.2321 Loop time of 12.7849 on 1 procs for 1000 steps with 2000 atoms Performance: 6.758 ns/day, 3.551 hours/ns, 78.217 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.449 | 12.449 | 12.449 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073374 | 0.073374 | 0.073374 | 0.0 | 0.57 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.22109 | 0.22109 | 0.22109 | 0.0 | 1.73 Other | | 0.0412 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339794 ave 339794 max 339794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339794 Ave neighs/atom = 169.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7129.8005 -7129.8005 -7207.135 -7207.135 299.29259 299.29259 24522.646 24522.646 1032.2321 1032.2321 3000 -7134.0956 -7134.0956 -7208.1419 -7208.1419 286.56681 286.56681 24549.481 24549.481 -1328.9304 -1328.9304 Loop time of 12.7229 on 1 procs for 1000 steps with 2000 atoms Performance: 6.791 ns/day, 3.534 hours/ns, 78.598 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.451 | 12.451 | 12.451 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063454 | 0.063454 | 0.063454 | 0.0 | 0.50 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.17558 | 0.17558 | 0.17558 | 0.0 | 1.38 Other | | 0.03315 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339950 ave 339950 max 339950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339950 Ave neighs/atom = 169.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7134.0956 -7134.0956 -7208.1419 -7208.1419 286.56681 286.56681 24549.481 24549.481 -1328.9304 -1328.9304 4000 -7128.9213 -7128.9213 -7206.058 -7206.058 298.5269 298.5269 24524.072 24524.072 1058.453 1058.453 Loop time of 12.9819 on 1 procs for 1000 steps with 2000 atoms Performance: 6.655 ns/day, 3.606 hours/ns, 77.030 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.654 | 12.654 | 12.654 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1276 | 0.1276 | 0.1276 | 0.0 | 0.98 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.18438 | 0.18438 | 0.18438 | 0.0 | 1.42 Other | | 0.0155 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339796 ave 339796 max 339796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339796 Ave neighs/atom = 169.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7128.9213 -7128.9213 -7206.058 -7206.058 298.5269 298.5269 24524.072 24524.072 1058.453 1058.453 5000 -7133.106 -7133.106 -7209.2134 -7209.2134 294.54341 294.54341 24549.213 24549.213 -1412.7779 -1412.7779 Loop time of 10.407 on 1 procs for 1000 steps with 2000 atoms Performance: 8.302 ns/day, 2.891 hours/ns, 96.089 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.136 | 10.136 | 10.136 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070703 | 0.070703 | 0.070703 | 0.0 | 0.68 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1727 | 0.1727 | 0.1727 | 0.0 | 1.66 Other | | 0.02783 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339878 ave 339878 max 339878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339878 Ave neighs/atom = 169.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 290.090878679249, Press = -529.581047958325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7133.106 -7133.106 -7209.2134 -7209.2134 294.54341 294.54341 24549.213 24549.213 -1412.7779 -1412.7779 6000 -7131.2366 -7131.2366 -7207.2407 -7207.2407 294.14348 294.14348 24528.947 24528.947 479.30192 479.30192 Loop time of 11.1419 on 1 procs for 1000 steps with 2000 atoms Performance: 7.754 ns/day, 3.095 hours/ns, 89.751 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.907 | 10.907 | 10.907 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062817 | 0.062817 | 0.062817 | 0.0 | 0.56 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.1568 | 0.1568 | 0.1568 | 0.0 | 1.41 Other | | 0.01545 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339450 ave 339450 max 339450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339450 Ave neighs/atom = 169.725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.109023578155, Press = 94.6554444245816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7131.2366 -7131.2366 -7207.2407 -7207.2407 294.14348 294.14348 24528.947 24528.947 479.30192 479.30192 7000 -7136.8674 -7136.8674 -7209.6528 -7209.6528 281.68702 281.68702 24515.234 24515.234 980.18688 980.18688 Loop time of 11.2929 on 1 procs for 1000 steps with 2000 atoms Performance: 7.651 ns/day, 3.137 hours/ns, 88.551 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.044 | 11.044 | 11.044 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084335 | 0.084335 | 0.084335 | 0.0 | 0.75 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14964 | 0.14964 | 0.14964 | 0.0 | 1.33 Other | | 0.01524 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339884 ave 339884 max 339884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339884 Ave neighs/atom = 169.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.183924529709, Press = -23.1557839186466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7136.8674 -7136.8674 -7209.6528 -7209.6528 281.68702 281.68702 24515.234 24515.234 980.18688 980.18688 8000 -7131.0328 -7131.0328 -7205.4084 -7205.4084 287.84115 287.84115 24549.57 24549.57 -946.10969 -946.10969 Loop time of 13.5945 on 1 procs for 1000 steps with 2000 atoms Performance: 6.356 ns/day, 3.776 hours/ns, 73.559 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.196 | 13.196 | 13.196 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 0.83 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.27041 | 0.27041 | 0.27041 | 0.0 | 1.99 Other | | 0.01524 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339730 ave 339730 max 339730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339730 Ave neighs/atom = 169.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.419254231917, Press = 6.40108447718254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7131.0328 -7131.0328 -7205.4084 -7205.4084 287.84115 287.84115 24549.57 24549.57 -946.10969 -946.10969 9000 -7134.9537 -7134.9537 -7209.5417 -7209.5417 288.66343 288.66343 24505.495 24505.495 1813.0908 1813.0908 Loop time of 11.1147 on 1 procs for 1000 steps with 2000 atoms Performance: 7.773 ns/day, 3.087 hours/ns, 89.971 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.821 | 10.821 | 10.821 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058429 | 0.058429 | 0.058429 | 0.0 | 0.53 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.2085 | 0.2085 | 0.2085 | 0.0 | 1.88 Other | | 0.02692 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339570 ave 339570 max 339570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339570 Ave neighs/atom = 169.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.326675336495, Press = -1.76258095088266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7134.9537 -7134.9537 -7209.5417 -7209.5417 288.66343 288.66343 24505.495 24505.495 1813.0908 1813.0908 10000 -7132.3923 -7132.3923 -7204.8283 -7204.8283 280.33504 280.33504 24560.037 24560.037 -1760.571 -1760.571 Loop time of 16.9253 on 1 procs for 1000 steps with 2000 atoms Performance: 5.105 ns/day, 4.701 hours/ns, 59.083 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.439 | 16.439 | 16.439 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18545 | 0.18545 | 0.18545 | 0.0 | 1.10 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.2699 | 0.2699 | 0.2699 | 0.0 | 1.59 Other | | 0.03067 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339802 ave 339802 max 339802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339802 Ave neighs/atom = 169.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.841386804499, Press = -3.51587215517416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7132.3923 -7132.3923 -7204.8283 -7204.8283 280.33504 280.33504 24560.037 24560.037 -1760.571 -1760.571 11000 -7127.4803 -7127.4803 -7205.8222 -7205.8222 303.19142 303.19142 24506.618 24506.618 2463.4459 2463.4459 Loop time of 14.4689 on 1 procs for 1000 steps with 2000 atoms Performance: 5.971 ns/day, 4.019 hours/ns, 69.114 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.125 | 14.125 | 14.125 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13515 | 0.13515 | 0.13515 | 0.0 | 0.93 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18123 | 0.18123 | 0.18123 | 0.0 | 1.25 Other | | 0.02742 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339708 ave 339708 max 339708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339708 Ave neighs/atom = 169.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.413672066697, Press = 9.68715284536104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7127.4803 -7127.4803 -7205.8222 -7205.8222 303.19142 303.19142 24506.618 24506.618 2463.4459 2463.4459 12000 -7131.4743 -7131.4743 -7206.4853 -7206.4853 290.30043 290.30043 24565.01 24565.01 -2178.9885 -2178.9885 Loop time of 9.86214 on 1 procs for 1000 steps with 2000 atoms Performance: 8.761 ns/day, 2.739 hours/ns, 101.398 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6748 | 9.6748 | 9.6748 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04398 | 0.04398 | 0.04398 | 0.0 | 0.45 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12895 | 0.12895 | 0.12895 | 0.0 | 1.31 Other | | 0.01435 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339772 ave 339772 max 339772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339772 Ave neighs/atom = 169.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.718994432411, Press = -14.0127924445343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7131.4743 -7131.4743 -7206.4853 -7206.4853 290.30043 290.30043 24565.01 24565.01 -2178.9885 -2178.9885 13000 -7131.7306 -7131.7306 -7207.633 -7207.633 293.75032 293.75032 24531.94 24531.94 164.17623 164.17623 Loop time of 10.1953 on 1 procs for 1000 steps with 2000 atoms Performance: 8.475 ns/day, 2.832 hours/ns, 98.085 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9638 | 9.9638 | 9.9638 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063172 | 0.063172 | 0.063172 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14993 | 0.14993 | 0.14993 | 0.0 | 1.47 Other | | 0.01835 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339446 ave 339446 max 339446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339446 Ave neighs/atom = 169.723 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.918843307658, Press = 8.89693113327676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7131.7306 -7131.7306 -7207.633 -7207.633 293.75032 293.75032 24531.94 24531.94 164.17623 164.17623 14000 -7132.9416 -7132.9416 -7207.4665 -7207.4665 288.41897 288.41897 24529.4 24529.4 271.53113 271.53113 Loop time of 14.518 on 1 procs for 1000 steps with 2000 atoms Performance: 5.951 ns/day, 4.033 hours/ns, 68.880 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.217 | 14.217 | 14.217 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098105 | 0.098105 | 0.098105 | 0.0 | 0.68 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1701 | 0.1701 | 0.1701 | 0.0 | 1.17 Other | | 0.03253 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339768 ave 339768 max 339768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339768 Ave neighs/atom = 169.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.725324588166, Press = -2.25089350886558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7132.9416 -7132.9416 -7207.4665 -7207.4665 288.41897 288.41897 24529.4 24529.4 271.53113 271.53113 15000 -7129.8183 -7129.8183 -7204.9985 -7204.9985 290.95515 290.95515 24549.049 24549.049 -813.48731 -813.48731 Loop time of 13.4716 on 1 procs for 1000 steps with 2000 atoms Performance: 6.413 ns/day, 3.742 hours/ns, 74.230 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.168 | 13.168 | 13.168 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044888 | 0.044888 | 0.044888 | 0.0 | 0.33 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.24355 | 0.24355 | 0.24355 | 0.0 | 1.81 Other | | 0.01491 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340100 ave 340100 max 340100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340100 Ave neighs/atom = 170.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.760432500807, Press = 2.67320419298597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7129.8183 -7129.8183 -7204.9985 -7204.9985 290.95515 290.95515 24549.049 24549.049 -813.48731 -813.48731 16000 -7134.3127 -7134.3127 -7210.0262 -7210.0262 293.01903 293.01903 24514.854 24514.854 1066.4366 1066.4366 Loop time of 16.41 on 1 procs for 1000 steps with 2000 atoms Performance: 5.265 ns/day, 4.558 hours/ns, 60.938 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.993 | 15.993 | 15.993 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12695 | 0.12695 | 0.12695 | 0.0 | 0.77 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.25701 | 0.25701 | 0.25701 | 0.0 | 1.57 Other | | 0.03309 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339920 ave 339920 max 339920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339920 Ave neighs/atom = 169.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.612923791372, Press = -1.85019503930127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7134.3127 -7134.3127 -7210.0262 -7210.0262 293.01903 293.01903 24514.854 24514.854 1066.4366 1066.4366 17000 -7130.6966 -7130.6966 -7206.7329 -7206.7329 294.26816 294.26816 24595.924 24595.924 -4564.3316 -4564.3316 Loop time of 17.4832 on 1 procs for 1000 steps with 2000 atoms Performance: 4.942 ns/day, 4.856 hours/ns, 57.198 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.991 | 16.991 | 16.991 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082173 | 0.082173 | 0.082173 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39469 | 0.39469 | 0.39469 | 0.0 | 2.26 Other | | 0.01506 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339930 ave 339930 max 339930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339930 Ave neighs/atom = 169.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.520102238834, Press = 3.83014217519756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7130.6966 -7130.6966 -7206.7329 -7206.7329 294.26816 294.26816 24595.924 24595.924 -4564.3316 -4564.3316 18000 -7132.0701 -7132.0701 -7207.703 -7207.703 292.70709 292.70709 24489.135 24489.135 3446.5118 3446.5118 Loop time of 10.1676 on 1 procs for 1000 steps with 2000 atoms Performance: 8.498 ns/day, 2.824 hours/ns, 98.351 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9636 | 9.9636 | 9.9636 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057145 | 0.057145 | 0.057145 | 0.0 | 0.56 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13156 | 0.13156 | 0.13156 | 0.0 | 1.29 Other | | 0.01533 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339410 ave 339410 max 339410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339410 Ave neighs/atom = 169.705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.571902104374, Press = 1.42891240371963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7132.0701 -7132.0701 -7207.703 -7207.703 292.70709 292.70709 24489.135 24489.135 3446.5118 3446.5118 19000 -7130.6485 -7130.6485 -7206.4567 -7206.4567 293.38549 293.38549 24562.107 24562.107 -2018.3058 -2018.3058 Loop time of 10.6182 on 1 procs for 1000 steps with 2000 atoms Performance: 8.137 ns/day, 2.949 hours/ns, 94.178 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.332 | 10.332 | 10.332 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058571 | 0.058571 | 0.058571 | 0.0 | 0.55 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.21248 | 0.21248 | 0.21248 | 0.0 | 2.00 Other | | 0.01542 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340012 ave 340012 max 340012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340012 Ave neighs/atom = 170.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.6663541554, Press = -0.837008290271125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7130.6485 -7130.6485 -7206.4567 -7206.4567 293.38549 293.38549 24562.107 24562.107 -2018.3058 -2018.3058 20000 -7130.9091 -7130.9091 -7206.6602 -7206.6602 293.1645 293.1645 24520.727 24520.727 1141.1736 1141.1736 Loop time of 10.0657 on 1 procs for 1000 steps with 2000 atoms Performance: 8.584 ns/day, 2.796 hours/ns, 99.348 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8214 | 9.8214 | 9.8214 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045267 | 0.045267 | 0.045267 | 0.0 | 0.45 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.1842 | 0.1842 | 0.1842 | 0.0 | 1.83 Other | | 0.0148 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339714 ave 339714 max 339714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339714 Ave neighs/atom = 169.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.692787493032, Press = 3.12276528465012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7130.9091 -7130.9091 -7206.6602 -7206.6602 293.1645 293.1645 24520.727 24520.727 1141.1736 1141.1736 21000 -7131.0585 -7131.0585 -7205.0392 -7205.0392 286.31306 286.31306 24539.252 24539.252 -88.826726 -88.826726 Loop time of 14.9083 on 1 procs for 1000 steps with 2000 atoms Performance: 5.795 ns/day, 4.141 hours/ns, 67.077 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.482 | 14.482 | 14.482 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098974 | 0.098974 | 0.098974 | 0.0 | 0.66 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.26342 | 0.26342 | 0.26342 | 0.0 | 1.77 Other | | 0.06396 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339892 ave 339892 max 339892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339892 Ave neighs/atom = 169.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.878305981526, Press = -2.67676358851834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7131.0585 -7131.0585 -7205.0392 -7205.0392 286.31306 286.31306 24539.252 24539.252 -88.826726 -88.826726 22000 -7131.1148 -7131.1148 -7206.0169 -7206.0169 289.87885 289.87885 24542.222 24542.222 -437.0384 -437.0384 Loop time of 10.0477 on 1 procs for 1000 steps with 2000 atoms Performance: 8.599 ns/day, 2.791 hours/ns, 99.525 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8098 | 9.8098 | 9.8098 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0579 | 0.0579 | 0.0579 | 0.0 | 0.58 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16488 | 0.16488 | 0.16488 | 0.0 | 1.64 Other | | 0.01509 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339856 ave 339856 max 339856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339856 Ave neighs/atom = 169.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.905949168107, Press = 6.32102737596338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7131.1148 -7131.1148 -7206.0169 -7206.0169 289.87885 289.87885 24542.222 24542.222 -437.0384 -437.0384 23000 -7130.3172 -7130.3172 -7207.5477 -7207.5477 298.88994 298.88994 24515.887 24515.887 1506.126 1506.126 Loop time of 10.2546 on 1 procs for 1000 steps with 2000 atoms Performance: 8.425 ns/day, 2.849 hours/ns, 97.517 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.037 | 10.037 | 10.037 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058696 | 0.058696 | 0.058696 | 0.0 | 0.57 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14423 | 0.14423 | 0.14423 | 0.0 | 1.41 Other | | 0.01507 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339846 ave 339846 max 339846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339846 Ave neighs/atom = 169.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.946992636217, Press = -3.7513571429611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7130.3172 -7130.3172 -7207.5477 -7207.5477 298.88994 298.88994 24515.887 24515.887 1506.126 1506.126 24000 -7129.6738 -7129.6738 -7205.1794 -7205.1794 292.21454 292.21454 24556.394 24556.394 -1325.5902 -1325.5902 Loop time of 9.95137 on 1 procs for 1000 steps with 2000 atoms Performance: 8.682 ns/day, 2.764 hours/ns, 100.489 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7582 | 9.7582 | 9.7582 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056411 | 0.056411 | 0.056411 | 0.0 | 0.57 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12151 | 0.12151 | 0.12151 | 0.0 | 1.22 Other | | 0.01522 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339856 ave 339856 max 339856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339856 Ave neighs/atom = 169.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.922666065823, Press = 2.04982250939367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7129.6738 -7129.6738 -7205.1794 -7205.1794 292.21454 292.21454 24556.394 24556.394 -1325.5902 -1325.5902 25000 -7132.7627 -7132.7627 -7206.4076 -7206.4076 285.01368 285.01368 24510.971 24510.971 1803.4724 1803.4724 Loop time of 9.59022 on 1 procs for 1000 steps with 2000 atoms Performance: 9.009 ns/day, 2.664 hours/ns, 104.273 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3748 | 9.3748 | 9.3748 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057338 | 0.057338 | 0.057338 | 0.0 | 0.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14331 | 0.14331 | 0.14331 | 0.0 | 1.49 Other | | 0.01474 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339656 ave 339656 max 339656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339656 Ave neighs/atom = 169.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.832010654788, Press = -0.124365918045703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7132.7627 -7132.7627 -7206.4076 -7206.4076 285.01368 285.01368 24510.971 24510.971 1803.4724 1803.4724 26000 -7130.2627 -7130.2627 -7206.2315 -7206.2315 294.0069 294.0069 24560.772 24560.772 -1862.9741 -1862.9741 Loop time of 10.2377 on 1 procs for 1000 steps with 2000 atoms Performance: 8.439 ns/day, 2.844 hours/ns, 97.678 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.002 | 10.002 | 10.002 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059526 | 0.059526 | 0.059526 | 0.0 | 0.58 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16093 | 0.16093 | 0.16093 | 0.0 | 1.57 Other | | 0.01571 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339858 ave 339858 max 339858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339858 Ave neighs/atom = 169.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.73382656753, Press = -0.569952768552776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7130.2627 -7130.2627 -7206.2315 -7206.2315 294.0069 294.0069 24560.772 24560.772 -1862.9741 -1862.9741 27000 -7131.1551 -7131.1551 -7207.6122 -7207.6122 295.89704 295.89704 24522.53 24522.53 947.0414 947.0414 Loop time of 9.81155 on 1 procs for 1000 steps with 2000 atoms Performance: 8.806 ns/day, 2.725 hours/ns, 101.921 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5712 | 9.5712 | 9.5712 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060292 | 0.060292 | 0.060292 | 0.0 | 0.61 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15255 | 0.15255 | 0.15255 | 0.0 | 1.55 Other | | 0.02751 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339652 ave 339652 max 339652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339652 Ave neighs/atom = 169.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.673646455877, Press = 2.03919876048752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7131.1551 -7131.1551 -7207.6122 -7207.6122 295.89704 295.89704 24522.53 24522.53 947.0414 947.0414 28000 -7131.8317 -7131.8317 -7206.7869 -7206.7869 290.08403 290.08403 24540.246 24540.246 -402.40468 -402.40468 Loop time of 9.80827 on 1 procs for 1000 steps with 2000 atoms Performance: 8.809 ns/day, 2.725 hours/ns, 101.955 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6112 | 9.6112 | 9.6112 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051382 | 0.051382 | 0.051382 | 0.0 | 0.52 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.13103 | 0.13103 | 0.13103 | 0.0 | 1.34 Other | | 0.0146 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339772 ave 339772 max 339772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339772 Ave neighs/atom = 169.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.682600211374, Press = -3.36417636079021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7131.8317 -7131.8317 -7206.7869 -7206.7869 290.08403 290.08403 24540.246 24540.246 -402.40468 -402.40468 29000 -7130.1696 -7130.1696 -7206.0354 -7206.0354 293.60858 293.60858 24575.99 24575.99 -2903.7944 -2903.7944 Loop time of 10.9245 on 1 procs for 1000 steps with 2000 atoms Performance: 7.909 ns/day, 3.035 hours/ns, 91.537 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.644 | 10.644 | 10.644 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059272 | 0.059272 | 0.059272 | 0.0 | 0.54 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20388 | 0.20388 | 0.20388 | 0.0 | 1.87 Other | | 0.01703 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339860 ave 339860 max 339860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339860 Ave neighs/atom = 169.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.839469817279, Press = 8.09682139326492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7130.1696 -7130.1696 -7206.0354 -7206.0354 293.60858 293.60858 24575.99 24575.99 -2903.7944 -2903.7944 30000 -7132.1298 -7132.1298 -7207.6891 -7207.6891 292.42243 292.42243 24504.324 24504.324 2228.1697 2228.1697 Loop time of 11.148 on 1 procs for 1000 steps with 2000 atoms Performance: 7.750 ns/day, 3.097 hours/ns, 89.702 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.845 | 10.845 | 10.845 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062803 | 0.062803 | 0.062803 | 0.0 | 0.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21727 | 0.21727 | 0.21727 | 0.0 | 1.95 Other | | 0.02295 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339464 ave 339464 max 339464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339464 Ave neighs/atom = 169.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.856099423267, Press = -1.09165692829227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7132.1298 -7132.1298 -7207.6891 -7207.6891 292.42243 292.42243 24504.324 24504.324 2228.1697 2228.1697 31000 -7131.5092 -7131.5092 -7207.9106 -7207.9106 295.68143 295.68143 24562.444 24562.444 -2167.0957 -2167.0957 Loop time of 9.38588 on 1 procs for 1000 steps with 2000 atoms Performance: 9.205 ns/day, 2.607 hours/ns, 106.543 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1619 | 9.1619 | 9.1619 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058204 | 0.058204 | 0.058204 | 0.0 | 0.62 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15093 | 0.15093 | 0.15093 | 0.0 | 1.61 Other | | 0.01479 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339994 ave 339994 max 339994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339994 Ave neighs/atom = 169.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.808802111553, Press = 1.51803503563242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7131.5092 -7131.5092 -7207.9106 -7207.9106 295.68143 295.68143 24562.444 24562.444 -2167.0957 -2167.0957 32000 -7132.0673 -7132.0673 -7206.6849 -7206.6849 288.77767 288.77767 24505.43 24505.43 2317.2165 2317.2165 Loop time of 8.83972 on 1 procs for 1000 steps with 2000 atoms Performance: 9.774 ns/day, 2.455 hours/ns, 113.126 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5949 | 8.5949 | 8.5949 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056644 | 0.056644 | 0.056644 | 0.0 | 0.64 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.17372 | 0.17372 | 0.17372 | 0.0 | 1.97 Other | | 0.01446 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339582 ave 339582 max 339582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339582 Ave neighs/atom = 169.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.722926003348, Press = 0.734355022127804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7132.0673 -7132.0673 -7206.6849 -7206.6849 288.77767 288.77767 24505.43 24505.43 2317.2165 2317.2165 33000 -7133.763 -7133.763 -7209.5762 -7209.5762 293.40498 293.40498 24554.464 24554.464 -1886.4751 -1886.4751 Loop time of 13.3042 on 1 procs for 1000 steps with 2000 atoms Performance: 6.494 ns/day, 3.696 hours/ns, 75.164 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.965 | 12.965 | 12.965 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083906 | 0.083906 | 0.083906 | 0.0 | 0.63 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.24069 | 0.24069 | 0.24069 | 0.0 | 1.81 Other | | 0.01492 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340176 ave 340176 max 340176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340176 Ave neighs/atom = 170.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.701254922042, Press = 0.00117732411567456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7133.763 -7133.763 -7209.5762 -7209.5762 293.40498 293.40498 24554.464 24554.464 -1886.4751 -1886.4751 34000 -7130.6169 -7130.6169 -7206.8203 -7206.8203 294.91481 294.91481 24521.408 24521.408 1057.3382 1057.3382 Loop time of 13.3653 on 1 procs for 1000 steps with 2000 atoms Performance: 6.465 ns/day, 3.713 hours/ns, 74.821 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.021 | 13.021 | 13.021 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11435 | 0.11435 | 0.11435 | 0.0 | 0.86 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21429 | 0.21429 | 0.21429 | 0.0 | 1.60 Other | | 0.01549 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339490 ave 339490 max 339490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339490 Ave neighs/atom = 169.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.683153942865, Press = 1.77630655175475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7130.6169 -7130.6169 -7206.8203 -7206.8203 294.91481 294.91481 24521.408 24521.408 1057.3382 1057.3382 35000 -7138.3598 -7138.3598 -7210.6795 -7210.6795 279.88471 279.88471 24531.418 24531.418 -507.15824 -507.15824 Loop time of 10.2631 on 1 procs for 1000 steps with 2000 atoms Performance: 8.418 ns/day, 2.851 hours/ns, 97.436 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.051 | 10.051 | 10.051 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046493 | 0.046493 | 0.046493 | 0.0 | 0.45 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15136 | 0.15136 | 0.15136 | 0.0 | 1.47 Other | | 0.01469 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339752 ave 339752 max 339752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339752 Ave neighs/atom = 169.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.634898975316, Press = -0.57641106707103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7138.3598 -7138.3598 -7210.6795 -7210.6795 279.88471 279.88471 24531.418 24531.418 -507.15824 -507.15824 36000 -7131.3199 -7131.3199 -7207.1468 -7207.1468 293.45829 293.45829 24527.898 24527.898 489.64624 489.64624 Loop time of 15.7891 on 1 procs for 1000 steps with 2000 atoms Performance: 5.472 ns/day, 4.386 hours/ns, 63.335 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.401 | 15.401 | 15.401 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12388 | 0.12388 | 0.12388 | 0.0 | 0.78 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22331 | 0.22331 | 0.22331 | 0.0 | 1.41 Other | | 0.04087 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339652 ave 339652 max 339652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339652 Ave neighs/atom = 169.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.570394272411, Press = 3.31891350573803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7131.3199 -7131.3199 -7207.1468 -7207.1468 293.45829 293.45829 24527.898 24527.898 489.64624 489.64624 37000 -7135.4565 -7135.4565 -7208.955 -7208.955 284.4468 284.4468 24518.104 24518.104 870.04316 870.04316 Loop time of 10.9914 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.980 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.647 | 10.647 | 10.647 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071368 | 0.071368 | 0.071368 | 0.0 | 0.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24456 | 0.24456 | 0.24456 | 0.0 | 2.22 Other | | 0.0282 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339830 ave 339830 max 339830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339830 Ave neighs/atom = 169.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.524447960931, Press = -1.81779127821535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7135.4565 -7135.4565 -7208.955 -7208.955 284.4468 284.4468 24518.104 24518.104 870.04316 870.04316 38000 -7131.937 -7131.937 -7207.6476 -7207.6476 293.00789 293.00789 24554.263 24554.263 -1581.4273 -1581.4273 Loop time of 10.7003 on 1 procs for 1000 steps with 2000 atoms Performance: 8.075 ns/day, 2.972 hours/ns, 93.456 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.468 | 10.468 | 10.468 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058382 | 0.058382 | 0.058382 | 0.0 | 0.55 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15802 | 0.15802 | 0.15802 | 0.0 | 1.48 Other | | 0.01537 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339820 ave 339820 max 339820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339820 Ave neighs/atom = 169.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.511262703317, Press = 1.87958666114219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7131.937 -7131.937 -7207.6476 -7207.6476 293.00789 293.00789 24554.263 24554.263 -1581.4273 -1581.4273 39000 -7131.2654 -7131.2654 -7206.6323 -7206.6323 291.67767 291.67767 24519.66 24519.66 1218.8797 1218.8797 Loop time of 10.5607 on 1 procs for 1000 steps with 2000 atoms Performance: 8.181 ns/day, 2.934 hours/ns, 94.690 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.292 | 10.292 | 10.292 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050852 | 0.050852 | 0.050852 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19947 | 0.19947 | 0.19947 | 0.0 | 1.89 Other | | 0.01839 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339728 ave 339728 max 339728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339728 Ave neighs/atom = 169.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.493641949268, Press = 0.576694222752611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7131.2654 -7131.2654 -7206.6323 -7206.6323 291.67767 291.67767 24519.66 24519.66 1218.8797 1218.8797 40000 -7134.8341 -7134.8341 -7208.3965 -7208.3965 284.69403 284.69403 24532.861 24532.861 -138.64839 -138.64839 Loop time of 9.62658 on 1 procs for 1000 steps with 2000 atoms Performance: 8.975 ns/day, 2.674 hours/ns, 103.879 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3726 | 9.3726 | 9.3726 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092473 | 0.092473 | 0.092473 | 0.0 | 0.96 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14713 | 0.14713 | 0.14713 | 0.0 | 1.53 Other | | 0.01435 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339900 ave 339900 max 339900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339900 Ave neighs/atom = 169.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.501602685001, Press = 0.657017102566394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7134.8341 -7134.8341 -7208.3965 -7208.3965 284.69403 284.69403 24532.861 24532.861 -138.64839 -138.64839 41000 -7129.5326 -7129.5326 -7205.4161 -7205.4161 293.67698 293.67698 24533.463 24533.463 442.7943 442.7943 Loop time of 11.0955 on 1 procs for 1000 steps with 2000 atoms Performance: 7.787 ns/day, 3.082 hours/ns, 90.127 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.884 | 10.884 | 10.884 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046055 | 0.046055 | 0.046055 | 0.0 | 0.42 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15057 | 0.15057 | 0.15057 | 0.0 | 1.36 Other | | 0.01522 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339752 ave 339752 max 339752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339752 Ave neighs/atom = 169.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.425221926771, Press = 0.693079576417904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7129.5326 -7129.5326 -7205.4161 -7205.4161 293.67698 293.67698 24533.463 24533.463 442.7943 442.7943 42000 -7132.2963 -7132.2963 -7207.3626 -7207.3626 290.51407 290.51407 24528.602 24528.602 394.71152 394.71152 Loop time of 9.74888 on 1 procs for 1000 steps with 2000 atoms Performance: 8.863 ns/day, 2.708 hours/ns, 102.576 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.491 | 9.491 | 9.491 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067197 | 0.067197 | 0.067197 | 0.0 | 0.69 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17589 | 0.17589 | 0.17589 | 0.0 | 1.80 Other | | 0.01477 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339978 ave 339978 max 339978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339978 Ave neighs/atom = 169.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.479634559658, Press = 0.473718327440249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7132.2963 -7132.2963 -7207.3626 -7207.3626 290.51407 290.51407 24528.602 24528.602 394.71152 394.71152 43000 -7128.7835 -7128.7835 -7205.2645 -7205.2645 295.98919 295.98919 24548.038 24548.038 -712.95282 -712.95282 Loop time of 10.3944 on 1 procs for 1000 steps with 2000 atoms Performance: 8.312 ns/day, 2.887 hours/ns, 96.205 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.09 | 10.09 | 10.09 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059185 | 0.059185 | 0.059185 | 0.0 | 0.57 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23042 | 0.23042 | 0.23042 | 0.0 | 2.22 Other | | 0.01476 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340050 ave 340050 max 340050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340050 Ave neighs/atom = 170.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.564739450902, Press = 0.484597386480567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7128.7835 -7128.7835 -7205.2645 -7205.2645 295.98919 295.98919 24548.038 24548.038 -712.95282 -712.95282 44000 -7132.7479 -7132.7479 -7208.9158 -7208.9158 294.77755 294.77755 24516.011 24516.011 1170.2676 1170.2676 Loop time of 16.4722 on 1 procs for 1000 steps with 2000 atoms Performance: 5.245 ns/day, 4.576 hours/ns, 60.708 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.026 | 16.026 | 16.026 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087722 | 0.087722 | 0.087722 | 0.0 | 0.53 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.32493 | 0.32493 | 0.32493 | 0.0 | 1.97 Other | | 0.03334 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339786 ave 339786 max 339786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339786 Ave neighs/atom = 169.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.623541647008, Press = 0.467879180461802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7132.7479 -7132.7479 -7208.9158 -7208.9158 294.77755 294.77755 24516.011 24516.011 1170.2676 1170.2676 45000 -7128.2907 -7128.2907 -7205.9868 -7205.9868 300.69172 300.69172 24563.044 24563.044 -1936.6978 -1936.6978 Loop time of 12.1843 on 1 procs for 1000 steps with 2000 atoms Performance: 7.091 ns/day, 3.385 hours/ns, 82.073 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.905 | 11.905 | 11.905 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072009 | 0.072009 | 0.072009 | 0.0 | 0.59 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.19233 | 0.19233 | 0.19233 | 0.0 | 1.58 Other | | 0.01542 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339886 ave 339886 max 339886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339886 Ave neighs/atom = 169.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.69055813764, Press = -0.156851477125812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7128.2907 -7128.2907 -7205.9868 -7205.9868 300.69172 300.69172 24563.044 24563.044 -1936.6978 -1936.6978 46000 -7131.747 -7131.747 -7207.5477 -7207.5477 293.35665 293.35665 24507.311 24507.311 2031.7871 2031.7871 Loop time of 15.6848 on 1 procs for 1000 steps with 2000 atoms Performance: 5.509 ns/day, 4.357 hours/ns, 63.756 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.307 | 15.307 | 15.307 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17371 | 0.17371 | 0.17371 | 0.0 | 1.11 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.17161 | 0.17161 | 0.17161 | 0.0 | 1.09 Other | | 0.03268 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339628 ave 339628 max 339628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339628 Ave neighs/atom = 169.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.715685867889, Press = 1.56734464562574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7131.747 -7131.747 -7207.5477 -7207.5477 293.35665 293.35665 24507.311 24507.311 2031.7871 2031.7871 47000 -7128.5986 -7128.5986 -7206.1252 -7206.1252 300.03588 300.03588 24558.393 24558.393 -1581.1951 -1581.1951 Loop time of 8.93925 on 1 procs for 1000 steps with 2000 atoms Performance: 9.665 ns/day, 2.483 hours/ns, 111.866 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7462 | 8.7462 | 8.7462 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045204 | 0.045204 | 0.045204 | 0.0 | 0.51 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.13279 | 0.13279 | 0.13279 | 0.0 | 1.49 Other | | 0.01502 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340236 ave 340236 max 340236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340236 Ave neighs/atom = 170.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.802318345549, Press = -1.86410113943806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7128.5986 -7128.5986 -7206.1252 -7206.1252 300.03588 300.03588 24558.393 24558.393 -1581.1951 -1581.1951 48000 -7131.8379 -7131.8379 -7207.4788 -7207.4788 292.73831 292.73831 24534.619 24534.619 -98.353175 -98.353175 Loop time of 11.7656 on 1 procs for 1000 steps with 2000 atoms Performance: 7.343 ns/day, 3.268 hours/ns, 84.993 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.51 | 11.51 | 11.51 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043454 | 0.043454 | 0.043454 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19781 | 0.19781 | 0.19781 | 0.0 | 1.68 Other | | 0.01439 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340034 ave 340034 max 340034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340034 Ave neighs/atom = 170.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.823182714732, Press = 1.29241526408221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7131.8379 -7131.8379 -7207.4788 -7207.4788 292.73831 292.73831 24534.619 24534.619 -98.353175 -98.353175 49000 -7132.9792 -7132.9792 -7208.1818 -7208.1818 291.04209 291.04209 24528.898 24528.898 211.7415 211.7415 Loop time of 7.59969 on 1 procs for 1000 steps with 2000 atoms Performance: 11.369 ns/day, 2.111 hours/ns, 131.584 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4087 | 7.4087 | 7.4087 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044679 | 0.044679 | 0.044679 | 0.0 | 0.59 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13173 | 0.13173 | 0.13173 | 0.0 | 1.73 Other | | 0.0145 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339890 ave 339890 max 339890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339890 Ave neighs/atom = 169.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.832760389857, Press = -0.122284189219985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7132.9792 -7132.9792 -7208.1818 -7208.1818 291.04209 291.04209 24528.898 24528.898 211.7415 211.7415 50000 -7131.6046 -7131.6046 -7206.4027 -7206.4027 289.47625 289.47625 24540.007 24540.007 -334.81612 -334.81612 Loop time of 8.71708 on 1 procs for 1000 steps with 2000 atoms Performance: 9.912 ns/day, 2.421 hours/ns, 114.717 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5188 | 8.5188 | 8.5188 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044587 | 0.044587 | 0.044587 | 0.0 | 0.51 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.13894 | 0.13894 | 0.13894 | 0.0 | 1.59 Other | | 0.01475 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340128 ave 340128 max 340128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340128 Ave neighs/atom = 170.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.774526906264, Press = 0.377675784081472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7131.6046 -7131.6046 -7206.4027 -7206.4027 289.47625 289.47625 24540.007 24540.007 -334.81612 -334.81612 51000 -7133.9732 -7133.9732 -7208.4509 -7208.4509 288.23658 288.23658 24514.644 24514.644 1322.6081 1322.6081 Loop time of 9.15074 on 1 procs for 1000 steps with 2000 atoms Performance: 9.442 ns/day, 2.542 hours/ns, 109.281 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9099 | 8.9099 | 8.9099 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04499 | 0.04499 | 0.04499 | 0.0 | 0.49 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.16775 | 0.16775 | 0.16775 | 0.0 | 1.83 Other | | 0.02808 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339996 ave 339996 max 339996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339996 Ave neighs/atom = 169.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.781307471674, Press = -0.320604600451106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7133.9732 -7133.9732 -7208.4509 -7208.4509 288.23658 288.23658 24514.644 24514.644 1322.6081 1322.6081 52000 -7136.263 -7136.263 -7209.1806 -7209.1806 282.19883 282.19883 24570.701 24570.701 -3195.8446 -3195.8446 Loop time of 8.86598 on 1 procs for 1000 steps with 2000 atoms Performance: 9.745 ns/day, 2.463 hours/ns, 112.791 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6858 | 8.6858 | 8.6858 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045136 | 0.045136 | 0.045136 | 0.0 | 0.51 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12003 | 0.12003 | 0.12003 | 0.0 | 1.35 Other | | 0.01499 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339918 ave 339918 max 339918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339918 Ave neighs/atom = 169.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.764487850457, Press = 0.346756247446371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7136.263 -7136.263 -7209.1806 -7209.1806 282.19883 282.19883 24570.701 24570.701 -3195.8446 -3195.8446 53000 -7129.9263 -7129.9263 -7207.1059 -7207.1059 298.69302 298.69302 24492.214 24492.214 3361.076 3361.076 Loop time of 8.47326 on 1 procs for 1000 steps with 2000 atoms Performance: 10.197 ns/day, 2.354 hours/ns, 118.018 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.296 | 8.296 | 8.296 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044288 | 0.044288 | 0.044288 | 0.0 | 0.52 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.11823 | 0.11823 | 0.11823 | 0.0 | 1.40 Other | | 0.01472 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339628 ave 339628 max 339628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339628 Ave neighs/atom = 169.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.740103543981, Press = 0.495054176753509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7129.9263 -7129.9263 -7207.1059 -7207.1059 298.69302 298.69302 24492.214 24492.214 3361.076 3361.076 54000 -7132.7445 -7132.7445 -7208.4016 -7208.4016 292.80071 292.80071 24563.311 24563.311 -2442.3 -2442.3 Loop time of 8.75203 on 1 procs for 1000 steps with 2000 atoms Performance: 9.872 ns/day, 2.431 hours/ns, 114.259 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5288 | 8.5288 | 8.5288 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048252 | 0.048252 | 0.048252 | 0.0 | 0.55 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.15973 | 0.15973 | 0.15973 | 0.0 | 1.83 Other | | 0.01515 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340162 ave 340162 max 340162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340162 Ave neighs/atom = 170.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.732098198907, Press = -0.372634895748017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7132.7445 -7132.7445 -7208.4016 -7208.4016 292.80071 292.80071 24563.311 24563.311 -2442.3 -2442.3 55000 -7129.9941 -7129.9941 -7207.4859 -7207.4859 299.90143 299.90143 24522.954 24522.954 907.52719 907.52719 Loop time of 9.42655 on 1 procs for 1000 steps with 2000 atoms Performance: 9.166 ns/day, 2.618 hours/ns, 106.083 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2214 | 9.2214 | 9.2214 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057276 | 0.057276 | 0.057276 | 0.0 | 0.61 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.13326 | 0.13326 | 0.13326 | 0.0 | 1.41 Other | | 0.01462 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339370 ave 339370 max 339370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339370 Ave neighs/atom = 169.685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.794999300172, Press = 1.06246832011183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7129.9941 -7129.9941 -7207.4859 -7207.4859 299.90143 299.90143 24522.954 24522.954 907.52719 907.52719 56000 -7133.084 -7133.084 -7208.9747 -7208.9747 293.70489 293.70489 24534.476 24534.476 -263.09618 -263.09618 Loop time of 8.25599 on 1 procs for 1000 steps with 2000 atoms Performance: 10.465 ns/day, 2.293 hours/ns, 121.124 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0641 | 8.0641 | 8.0641 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046292 | 0.046292 | 0.046292 | 0.0 | 0.56 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.13028 | 0.13028 | 0.13028 | 0.0 | 1.58 Other | | 0.01521 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339730 ave 339730 max 339730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339730 Ave neighs/atom = 169.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.845551901384, Press = -0.564438444410453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7133.084 -7133.084 -7208.9747 -7208.9747 293.70489 293.70489 24534.476 24534.476 -263.09618 -263.09618 57000 -7129.2075 -7129.2075 -7205.2508 -7205.2508 294.29526 294.29526 24549.46 24549.46 -860.89365 -860.89365 Loop time of 8.84901 on 1 procs for 1000 steps with 2000 atoms Performance: 9.764 ns/day, 2.458 hours/ns, 113.007 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6232 | 8.6232 | 8.6232 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062674 | 0.062674 | 0.062674 | 0.0 | 0.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13737 | 0.13737 | 0.13737 | 0.0 | 1.55 Other | | 0.02576 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339744 ave 339744 max 339744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339744 Ave neighs/atom = 169.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.88760990161, Press = 0.864282167001419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7129.2075 -7129.2075 -7205.2508 -7205.2508 294.29526 294.29526 24549.46 24549.46 -860.89365 -860.89365 58000 -7133.3579 -7133.3579 -7207.9356 -7207.9356 288.62376 288.62376 24519.203 24519.203 969.35103 969.35103 Loop time of 9.78739 on 1 procs for 1000 steps with 2000 atoms Performance: 8.828 ns/day, 2.719 hours/ns, 102.172 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.532 | 9.532 | 9.532 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070869 | 0.070869 | 0.070869 | 0.0 | 0.72 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.16967 | 0.16967 | 0.16967 | 0.0 | 1.73 Other | | 0.01485 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339630 ave 339630 max 339630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339630 Ave neighs/atom = 169.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.892316931069, Press = -0.0620813811789587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7133.3579 -7133.3579 -7207.9356 -7207.9356 288.62376 288.62376 24519.203 24519.203 969.35103 969.35103 59000 -7128.9096 -7128.9096 -7206.3533 -7206.3533 299.71533 299.71533 24550.53 24550.53 -936.23184 -936.23184 Loop time of 9.4193 on 1 procs for 1000 steps with 2000 atoms Performance: 9.173 ns/day, 2.616 hours/ns, 106.165 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2094 | 9.2094 | 9.2094 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044681 | 0.044681 | 0.044681 | 0.0 | 0.47 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 1.60 Other | | 0.01477 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339648 ave 339648 max 339648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339648 Ave neighs/atom = 169.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.904718559493, Press = 0.344377957049417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7128.9096 -7128.9096 -7206.3533 -7206.3533 299.71533 299.71533 24550.53 24550.53 -936.23184 -936.23184 60000 -7136.8522 -7136.8522 -7210.2176 -7210.2176 283.9318 283.9318 24496.693 24496.693 2328.0032 2328.0032 Loop time of 8.97091 on 1 procs for 1000 steps with 2000 atoms Performance: 9.631 ns/day, 2.492 hours/ns, 111.471 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7636 | 8.7636 | 8.7636 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057091 | 0.057091 | 0.057091 | 0.0 | 0.64 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12987 | 0.12987 | 0.12987 | 0.0 | 1.45 Other | | 0.02028 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339718 ave 339718 max 339718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339718 Ave neighs/atom = 169.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.882126592934, Press = -0.380575160607709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7136.8522 -7136.8522 -7210.2176 -7210.2176 283.9318 283.9318 24496.693 24496.693 2328.0032 2328.0032 61000 -7130.3443 -7130.3443 -7208.8687 -7208.8687 303.89773 303.89773 24588.439 24588.439 -4262.4791 -4262.4791 Loop time of 7.73358 on 1 procs for 1000 steps with 2000 atoms Performance: 11.172 ns/day, 2.148 hours/ns, 129.306 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5484 | 7.5484 | 7.5484 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046031 | 0.046031 | 0.046031 | 0.0 | 0.60 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12366 | 0.12366 | 0.12366 | 0.0 | 1.60 Other | | 0.01549 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339884 ave 339884 max 339884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339884 Ave neighs/atom = 169.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.865762121174, Press = 0.22162899636057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7130.3443 -7130.3443 -7208.8687 -7208.8687 303.89773 303.89773 24588.439 24588.439 -4262.4791 -4262.4791 62000 -7133.7546 -7133.7546 -7207.5104 -7207.5104 285.44259 285.44259 24491.644 24491.644 3164.9831 3164.9831 Loop time of 8.913 on 1 procs for 1000 steps with 2000 atoms Performance: 9.694 ns/day, 2.476 hours/ns, 112.196 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7283 | 8.7283 | 8.7283 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045975 | 0.045975 | 0.045975 | 0.0 | 0.52 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12329 | 0.12329 | 0.12329 | 0.0 | 1.38 Other | | 0.01544 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339478 ave 339478 max 339478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339478 Ave neighs/atom = 169.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.855490718246, Press = 0.448098586775527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7133.7546 -7133.7546 -7207.5104 -7207.5104 285.44259 285.44259 24491.644 24491.644 3164.9831 3164.9831 63000 -7128.614 -7128.614 -7203.4875 -7203.4875 289.76816 289.76816 24555.619 24555.619 -984.97305 -984.97305 Loop time of 8.50299 on 1 procs for 1000 steps with 2000 atoms Performance: 10.161 ns/day, 2.362 hours/ns, 117.606 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2688 | 8.2688 | 8.2688 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058441 | 0.058441 | 0.058441 | 0.0 | 0.69 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1341 | 0.1341 | 0.1341 | 0.0 | 1.58 Other | | 0.04159 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340220 ave 340220 max 340220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340220 Ave neighs/atom = 170.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.879961904693, Press = -0.052252520684276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7128.614 -7128.614 -7203.4875 -7203.4875 289.76816 289.76816 24555.619 24555.619 -984.97305 -984.97305 64000 -7131.7561 -7131.7561 -7205.9747 -7205.9747 287.23358 287.23358 24527.655 24527.655 699.36368 699.36368 Loop time of 7.49896 on 1 procs for 1000 steps with 2000 atoms Performance: 11.522 ns/day, 2.083 hours/ns, 133.352 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3066 | 7.3066 | 7.3066 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044476 | 0.044476 | 0.044476 | 0.0 | 0.59 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.13298 | 0.13298 | 0.13298 | 0.0 | 1.77 Other | | 0.01484 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339676 ave 339676 max 339676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339676 Ave neighs/atom = 169.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.852799641049, Press = 0.419497437683305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7131.7561 -7131.7561 -7205.9747 -7205.9747 287.23358 287.23358 24527.655 24527.655 699.36368 699.36368 65000 -7133.9288 -7133.9288 -7209.3142 -7209.3142 291.74932 291.74932 24535.059 24535.059 -331.93766 -331.93766 Loop time of 8.00329 on 1 procs for 1000 steps with 2000 atoms Performance: 10.796 ns/day, 2.223 hours/ns, 124.949 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8061 | 7.8061 | 7.8061 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044793 | 0.044793 | 0.044793 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.12434 | 0.12434 | 0.12434 | 0.0 | 1.55 Other | | 0.02802 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340012 ave 340012 max 340012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340012 Ave neighs/atom = 170.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.8357076962, Press = -0.31978164473817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7133.9288 -7133.9288 -7209.3142 -7209.3142 291.74932 291.74932 24535.059 24535.059 -331.93766 -331.93766 66000 -7129.4246 -7129.4246 -7204.8791 -7204.8791 292.01706 292.01706 24546.925 24546.925 -577.89849 -577.89849 Loop time of 8.34814 on 1 procs for 1000 steps with 2000 atoms Performance: 10.350 ns/day, 2.319 hours/ns, 119.787 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1539 | 8.1539 | 8.1539 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044593 | 0.044593 | 0.044593 | 0.0 | 0.53 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.1317 | 0.1317 | 0.1317 | 0.0 | 1.58 Other | | 0.01789 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339898 ave 339898 max 339898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339898 Ave neighs/atom = 169.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.816465363578, Press = 0.727919904964722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7129.4246 -7129.4246 -7204.8791 -7204.8791 292.01706 292.01706 24546.925 24546.925 -577.89849 -577.89849 67000 -7130.8293 -7130.8293 -7207.4534 -7207.4534 296.54323 296.54323 24507.648 24507.648 2077.3072 2077.3072 Loop time of 7.44344 on 1 procs for 1000 steps with 2000 atoms Performance: 11.608 ns/day, 2.068 hours/ns, 134.346 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2696 | 7.2696 | 7.2696 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0438 | 0.0438 | 0.0438 | 0.0 | 0.59 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.1157 | 0.1157 | 0.1157 | 0.0 | 1.55 Other | | 0.01428 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339852 ave 339852 max 339852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339852 Ave neighs/atom = 169.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.826833555384, Press = -0.567512022438205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7130.8293 -7130.8293 -7207.4534 -7207.4534 296.54323 296.54323 24507.648 24507.648 2077.3072 2077.3072 68000 -7131.5969 -7131.5969 -7208.4342 -7208.4342 297.36826 297.36826 24575.118 24575.118 -3225.1405 -3225.1405 Loop time of 7.52449 on 1 procs for 1000 steps with 2000 atoms Performance: 11.483 ns/day, 2.090 hours/ns, 132.899 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3303 | 7.3303 | 7.3303 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043995 | 0.043995 | 0.043995 | 0.0 | 0.58 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13597 | 0.13597 | 0.13597 | 0.0 | 1.81 Other | | 0.01415 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340098 ave 340098 max 340098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340098 Ave neighs/atom = 170.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.878337714498, Press = 0.383458696060528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7131.5969 -7131.5969 -7208.4342 -7208.4342 297.36826 297.36826 24575.118 24575.118 -3225.1405 -3225.1405 69000 -7129.0964 -7129.0964 -7205.592 -7205.592 296.04563 296.04563 24501.958 24501.958 2870.1137 2870.1137 Loop time of 10.1351 on 1 procs for 1000 steps with 2000 atoms Performance: 8.525 ns/day, 2.815 hours/ns, 98.667 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8826 | 9.8826 | 9.8826 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04529 | 0.04529 | 0.04529 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19216 | 0.19216 | 0.19216 | 0.0 | 1.90 Other | | 0.015 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339538 ave 339538 max 339538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339538 Ave neighs/atom = 169.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.901307439566, Press = 0.388738226787591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7129.0964 -7129.0964 -7205.592 -7205.592 296.04563 296.04563 24501.958 24501.958 2870.1137 2870.1137 70000 -7134.6957 -7134.6957 -7208.9734 -7208.9734 287.46249 287.46249 24555.743 24555.743 -1983.3352 -1983.3352 Loop time of 7.25455 on 1 procs for 1000 steps with 2000 atoms Performance: 11.910 ns/day, 2.015 hours/ns, 137.845 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0668 | 7.0668 | 7.0668 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043943 | 0.043943 | 0.043943 | 0.0 | 0.61 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.11629 | 0.11629 | 0.11629 | 0.0 | 1.60 Other | | 0.02745 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340004 ave 340004 max 340004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340004 Ave neighs/atom = 170.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.899758950688, Press = -0.300816862530735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7134.6957 -7134.6957 -7208.9734 -7208.9734 287.46249 287.46249 24555.743 24555.743 -1983.3352 -1983.3352 71000 -7130.7001 -7130.7001 -7206.1348 -7206.1348 291.94009 291.94009 24517.232 24517.232 1502.2507 1502.2507 Loop time of 8.69626 on 1 procs for 1000 steps with 2000 atoms Performance: 9.935 ns/day, 2.416 hours/ns, 114.992 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4708 | 8.4708 | 8.4708 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045968 | 0.045968 | 0.045968 | 0.0 | 0.53 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.16393 | 0.16393 | 0.16393 | 0.0 | 1.89 Other | | 0.0155 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339608 ave 339608 max 339608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339608 Ave neighs/atom = 169.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.866921959561, Press = 0.867934106318584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7130.7001 -7130.7001 -7206.1348 -7206.1348 291.94009 291.94009 24517.232 24517.232 1502.2507 1502.2507 72000 -7132.1187 -7132.1187 -7207.7586 -7207.7586 292.73411 292.73411 24539.633 24539.633 -375.82887 -375.82887 Loop time of 6.85275 on 1 procs for 1000 steps with 2000 atoms Performance: 12.608 ns/day, 1.904 hours/ns, 145.927 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6846 | 6.6846 | 6.6846 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042409 | 0.042409 | 0.042409 | 0.0 | 0.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11204 | 0.11204 | 0.11204 | 0.0 | 1.63 Other | | 0.01365 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339844 ave 339844 max 339844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339844 Ave neighs/atom = 169.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.859257959057, Press = -0.901918185624976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7132.1187 -7132.1187 -7207.7586 -7207.7586 292.73411 292.73411 24539.633 24539.633 -375.82887 -375.82887 73000 -7130.9627 -7130.9627 -7209.0626 -7209.0626 302.25483 302.25483 24546.319 24546.319 -1150.6832 -1150.6832 Loop time of 6.90507 on 1 procs for 1000 steps with 2000 atoms Performance: 12.513 ns/day, 1.918 hours/ns, 144.821 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7375 | 6.7375 | 6.7375 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042013 | 0.042013 | 0.042013 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11178 | 0.11178 | 0.11178 | 0.0 | 1.62 Other | | 0.01376 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339702 ave 339702 max 339702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339702 Ave neighs/atom = 169.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.870640594599, Press = 1.76167917589382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7130.9627 -7130.9627 -7209.0626 -7209.0626 302.25483 302.25483 24546.319 24546.319 -1150.6832 -1150.6832 74000 -7131.437 -7131.437 -7206.7317 -7206.7317 291.39859 291.39859 24505.907 24505.907 2245.7274 2245.7274 Loop time of 7.49371 on 1 procs for 1000 steps with 2000 atoms Performance: 11.530 ns/day, 2.082 hours/ns, 133.445 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3139 | 7.3139 | 7.3139 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045021 | 0.045021 | 0.045021 | 0.0 | 0.60 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1198 | 0.1198 | 0.1198 | 0.0 | 1.60 Other | | 0.01491 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339466 ave 339466 max 339466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339466 Ave neighs/atom = 169.733 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.883757971685, Press = -0.928204971841399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7131.437 -7131.437 -7206.7317 -7206.7317 291.39859 291.39859 24505.907 24505.907 2245.7274 2245.7274 75000 -7131.8365 -7131.8365 -7205.8388 -7205.8388 286.39647 286.39647 24553.177 24553.177 -1282.3111 -1282.3111 Loop time of 7.53002 on 1 procs for 1000 steps with 2000 atoms Performance: 11.474 ns/day, 2.092 hours/ns, 132.802 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3498 | 7.3498 | 7.3498 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044809 | 0.044809 | 0.044809 | 0.0 | 0.60 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12075 | 0.12075 | 0.12075 | 0.0 | 1.60 Other | | 0.01467 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339782 ave 339782 max 339782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339782 Ave neighs/atom = 169.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.925632221186, Press = 0.461324565629859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7131.8365 -7131.8365 -7205.8388 -7205.8388 286.39647 286.39647 24553.177 24553.177 -1282.3111 -1282.3111 76000 -7132.1461 -7132.1461 -7207.9081 -7207.9081 293.20698 293.20698 24504.714 24504.714 2205.8597 2205.8597 Loop time of 7.4941 on 1 procs for 1000 steps with 2000 atoms Performance: 11.529 ns/day, 2.082 hours/ns, 133.438 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3139 | 7.3139 | 7.3139 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045072 | 0.045072 | 0.045072 | 0.0 | 0.60 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.12004 | 0.12004 | 0.12004 | 0.0 | 1.60 Other | | 0.01506 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339870 ave 339870 max 339870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339870 Ave neighs/atom = 169.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.949476323902, Press = 0.144947857984815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7132.1461 -7132.1461 -7207.9081 -7207.9081 293.20698 293.20698 24504.714 24504.714 2205.8597 2205.8597 77000 -7134.2464 -7134.2464 -7208.3958 -7208.3958 286.96609 286.96609 24555.423 24555.423 -1882.3625 -1882.3625 Loop time of 7.2106 on 1 procs for 1000 steps with 2000 atoms Performance: 11.982 ns/day, 2.003 hours/ns, 138.685 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0354 | 7.0354 | 7.0354 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043911 | 0.043911 | 0.043911 | 0.0 | 0.61 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.11679 | 0.11679 | 0.11679 | 0.0 | 1.62 Other | | 0.01442 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339908 ave 339908 max 339908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339908 Ave neighs/atom = 169.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 24534.3220635423 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0