# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.153700065612796*${_u_distance} variable latticeconst_converted equal 4.153700065612796*1 lattice fcc ${latticeconst_converted} lattice fcc 4.1537000656128 Lattice spacing in x,y,z = 4.1537001 4.1537001 4.1537001 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.537001 41.537001 41.537001) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 kim_interactions Au #=== BEGIN kim_interactions ================================== pair_style kim EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000 pair_coeff * * Au #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 71664.71863725 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 71664.71863725/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 71664.71863725/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 71664.71863725/(1*1*${_u_distance}) variable V0_metal equal 71664.71863725/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 71664.71863725*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 71664.71863725 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11960.075 -11960.075 -12132.284 -12132.284 333.15 333.15 71664.719 71664.719 2566.598 2566.598 1000 -11760.542 -11760.542 -11942.624 -11942.624 352.24973 352.24973 73098.85 73098.85 2300.8275 2300.8275 Loop time of 14.7324 on 1 procs for 1000 steps with 4000 atoms Performance: 5.865 ns/day, 4.092 hours/ns, 67.877 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.499 | 14.499 | 14.499 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052675 | 0.052675 | 0.052675 | 0.0 | 0.36 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16029 | 0.16029 | 0.16029 | 0.0 | 1.09 Other | | 0.02053 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11760.542 -11760.542 -11942.624 -11942.624 352.24973 352.24973 73098.85 73098.85 2300.8275 2300.8275 2000 -11782.548 -11782.548 -11951.509 -11951.509 326.86632 326.86632 73118.532 73118.532 613.97622 613.97622 Loop time of 16.9198 on 1 procs for 1000 steps with 4000 atoms Performance: 5.106 ns/day, 4.700 hours/ns, 59.102 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.651 | 16.651 | 16.651 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081603 | 0.081603 | 0.081603 | 0.0 | 0.48 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.16707 | 0.16707 | 0.16707 | 0.0 | 0.99 Other | | 0.02036 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182.00 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570284.0 ave 570284 max 570284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570284 Ave neighs/atom = 142.57100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11782.548 -11782.548 -11951.509 -11951.509 326.86632 326.86632 73118.532 73118.532 613.97622 613.97622 3000 -11783.546 -11783.546 -11951.562 -11951.562 325.03735 325.03735 73110.631 73110.631 623.07821 623.07821 Loop time of 21.7058 on 1 procs for 1000 steps with 4000 atoms Performance: 3.981 ns/day, 6.029 hours/ns, 46.071 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.417 | 21.417 | 21.417 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064629 | 0.064629 | 0.064629 | 0.0 | 0.30 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.19346 | 0.19346 | 0.19346 | 0.0 | 0.89 Other | | 0.03104 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568790.0 ave 568790 max 568790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568790 Ave neighs/atom = 142.19750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11783.546 -11783.546 -11951.562 -11951.562 325.03735 325.03735 73110.631 73110.631 623.07821 623.07821 4000 -11780.993 -11780.993 -11952.705 -11952.705 332.1891 332.1891 73162.342 73162.342 -408.13138 -408.13138 Loop time of 21.3206 on 1 procs for 1000 steps with 4000 atoms Performance: 4.052 ns/day, 5.922 hours/ns, 46.903 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.996 | 20.996 | 20.996 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10307 | 0.10307 | 0.10307 | 0.0 | 0.48 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.20022 | 0.20022 | 0.20022 | 0.0 | 0.94 Other | | 0.02083 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568916.0 ave 568916 max 568916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568916 Ave neighs/atom = 142.22900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11780.993 -11780.993 -11952.705 -11952.705 332.1891 332.1891 73162.342 73162.342 -408.13138 -408.13138 5000 -11777.245 -11777.245 -11952.048 -11952.048 338.16708 338.16708 73150.167 73150.167 -28.364286 -28.364286 Loop time of 18.5622 on 1 procs for 1000 steps with 4000 atoms Performance: 4.655 ns/day, 5.156 hours/ns, 53.873 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.281 | 18.281 | 18.281 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074516 | 0.074516 | 0.074516 | 0.0 | 0.40 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.16797 | 0.16797 | 0.16797 | 0.0 | 0.90 Other | | 0.03851 | | | 0.21 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568376.0 ave 568376 max 568376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568376 Ave neighs/atom = 142.09400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.45118896663, Press = -353.504506347686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11777.245 -11777.245 -11952.048 -11952.048 338.16708 338.16708 73150.167 73150.167 -28.364286 -28.364286 6000 -11784.682 -11784.682 -11956.801 -11956.801 332.97452 332.97452 73160.76 73160.76 -998.32449 -998.32449 Loop time of 17.7165 on 1 procs for 1000 steps with 4000 atoms Performance: 4.877 ns/day, 4.921 hours/ns, 56.445 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.406 | 17.406 | 17.406 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055873 | 0.055873 | 0.055873 | 0.0 | 0.32 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.19341 | 0.19341 | 0.19341 | 0.0 | 1.09 Other | | 0.06153 | | | 0.35 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568624.0 ave 568624 max 568624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568624 Ave neighs/atom = 142.15600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.787211338405, Press = 8.54546923005871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11784.682 -11784.682 -11956.801 -11956.801 332.97452 332.97452 73160.76 73160.76 -998.32449 -998.32449 7000 -11781.07 -11781.07 -11953.755 -11953.755 334.07196 334.07196 73238.935 73238.935 -1999.8169 -1999.8169 Loop time of 17.4782 on 1 procs for 1000 steps with 4000 atoms Performance: 4.943 ns/day, 4.855 hours/ns, 57.214 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.189 | 17.189 | 17.189 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053756 | 0.053756 | 0.053756 | 0.0 | 0.31 Output | 4e-05 | 4e-05 | 4e-05 | 0.0 | 0.00 Modify | 0.21387 | 0.21387 | 0.21387 | 0.0 | 1.22 Other | | 0.02183 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567944.0 ave 567944 max 567944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567944 Ave neighs/atom = 141.98600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.178967641731, Press = -22.5170496934492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11781.07 -11781.07 -11953.755 -11953.755 334.07196 334.07196 73238.935 73238.935 -1999.8169 -1999.8169 8000 -11777.78 -11777.78 -11953.346 -11953.346 339.64347 339.64347 73201.534 73201.534 -1235.5746 -1235.5746 Loop time of 19.6556 on 1 procs for 1000 steps with 4000 atoms Performance: 4.396 ns/day, 5.460 hours/ns, 50.876 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.358 | 19.358 | 19.358 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078633 | 0.078633 | 0.078633 | 0.0 | 0.40 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.1972 | 0.1972 | 0.1972 | 0.0 | 1.00 Other | | 0.02149 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567614.0 ave 567614 max 567614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567614 Ave neighs/atom = 141.90350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.327902499937, Press = -4.69756124228489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11777.78 -11777.78 -11953.346 -11953.346 339.64347 339.64347 73201.534 73201.534 -1235.5746 -1235.5746 9000 -11783.814 -11783.814 -11955.333 -11955.333 331.81377 331.81377 73115.859 73115.859 117.42927 117.42927 Loop time of 19.0207 on 1 procs for 1000 steps with 4000 atoms Performance: 4.542 ns/day, 5.284 hours/ns, 52.574 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.745 | 18.745 | 18.745 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056592 | 0.056592 | 0.056592 | 0.0 | 0.30 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.19677 | 0.19677 | 0.19677 | 0.0 | 1.03 Other | | 0.02219 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568372.0 ave 568372 max 568372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568372 Ave neighs/atom = 142.09300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.519705829051, Press = 2.53282529006608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11783.814 -11783.814 -11955.333 -11955.333 331.81377 331.81377 73115.859 73115.859 117.42927 117.42927 10000 -11785.51 -11785.51 -11954.916 -11954.916 327.72596 327.72596 73118.394 73118.394 102.54811 102.54811 Loop time of 17.8063 on 1 procs for 1000 steps with 4000 atoms Performance: 4.852 ns/day, 4.946 hours/ns, 56.160 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.525 | 17.525 | 17.525 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065724 | 0.065724 | 0.065724 | 0.0 | 0.37 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.19426 | 0.19426 | 0.19426 | 0.0 | 1.09 Other | | 0.02148 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188.00 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568312.0 ave 568312 max 568312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568312 Ave neighs/atom = 142.07800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.294377615102, Press = -1.9848358476708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11785.51 -11785.51 -11954.916 -11954.916 327.72596 327.72596 73118.394 73118.394 102.54811 102.54811 11000 -11780.909 -11780.909 -11954.927 -11954.927 336.65004 336.65004 73131.838 73131.838 -117.05851 -117.05851 Loop time of 19.0903 on 1 procs for 1000 steps with 4000 atoms Performance: 4.526 ns/day, 5.303 hours/ns, 52.383 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.801 | 18.801 | 18.801 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059684 | 0.059684 | 0.059684 | 0.0 | 0.31 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20697 | 0.20697 | 0.20697 | 0.0 | 1.08 Other | | 0.02307 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179.00 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568458.0 ave 568458 max 568458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568458 Ave neighs/atom = 142.11450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.367157127265, Press = -6.99558822762865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11780.909 -11780.909 -11954.927 -11954.927 336.65004 336.65004 73131.838 73131.838 -117.05851 -117.05851 12000 -11778.485 -11778.485 -11952.145 -11952.145 335.9567 335.9567 73220.399 73220.399 -1402.1341 -1402.1341 Loop time of 18.4845 on 1 procs for 1000 steps with 4000 atoms Performance: 4.674 ns/day, 5.135 hours/ns, 54.099 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.195 | 18.195 | 18.195 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087689 | 0.087689 | 0.087689 | 0.0 | 0.47 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18008 | 0.18008 | 0.18008 | 0.0 | 0.97 Other | | 0.02176 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568532.0 ave 568532 max 568532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568532 Ave neighs/atom = 142.13300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.366423833199, Press = -4.01025300983177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11778.485 -11778.485 -11952.145 -11952.145 335.9567 335.9567 73220.399 73220.399 -1402.1341 -1402.1341 13000 -11783.414 -11783.414 -11955.161 -11955.161 332.25546 332.25546 73168.778 73168.778 -903.69607 -903.69607 Loop time of 18.8972 on 1 procs for 1000 steps with 4000 atoms Performance: 4.572 ns/day, 5.249 hours/ns, 52.918 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.585 | 18.585 | 18.585 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055839 | 0.055839 | 0.055839 | 0.0 | 0.30 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.235 | 0.235 | 0.235 | 0.0 | 1.24 Other | | 0.02144 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568094.0 ave 568094 max 568094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568094 Ave neighs/atom = 142.02350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.396683069822, Press = 2.64303197837456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11783.414 -11783.414 -11955.161 -11955.161 332.25546 332.25546 73168.778 73168.778 -903.69607 -903.69607 14000 -11779.424 -11779.424 -11952.918 -11952.918 335.63531 335.63531 73027.988 73027.988 2177.271 2177.271 Loop time of 18.9064 on 1 procs for 1000 steps with 4000 atoms Performance: 4.570 ns/day, 5.252 hours/ns, 52.892 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.614 | 18.614 | 18.614 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059602 | 0.059602 | 0.059602 | 0.0 | 0.32 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.2117 | 0.2117 | 0.2117 | 0.0 | 1.12 Other | | 0.02095 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568104.0 ave 568104 max 568104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568104 Ave neighs/atom = 142.02600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.358688511299, Press = -4.34623644606481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11779.424 -11779.424 -11952.918 -11952.918 335.63531 335.63531 73027.988 73027.988 2177.271 2177.271 15000 -11778.082 -11778.082 -11952.142 -11952.142 336.73069 336.73069 73128.953 73128.953 356.61804 356.61804 Loop time of 17.7812 on 1 procs for 1000 steps with 4000 atoms Performance: 4.859 ns/day, 4.939 hours/ns, 56.239 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.53 | 17.53 | 17.53 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054602 | 0.054602 | 0.054602 | 0.0 | 0.31 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.17557 | 0.17557 | 0.17557 | 0.0 | 0.99 Other | | 0.02095 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190.00 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568864.0 ave 568864 max 568864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568864 Ave neighs/atom = 142.21600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.409151715265, Press = -1.6982143737007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11778.082 -11778.082 -11952.142 -11952.142 336.73069 336.73069 73128.953 73128.953 356.61804 356.61804 16000 -11778.947 -11778.947 -11952.379 -11952.379 335.51543 335.51543 73137.747 73137.747 146.51161 146.51161 Loop time of 19.5219 on 1 procs for 1000 steps with 4000 atoms Performance: 4.426 ns/day, 5.423 hours/ns, 51.224 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.222 | 19.222 | 19.222 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074876 | 0.074876 | 0.074876 | 0.0 | 0.38 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.2037 | 0.2037 | 0.2037 | 0.0 | 1.04 Other | | 0.02103 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177.00 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568400.0 ave 568400 max 568400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568400 Ave neighs/atom = 142.10000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.375928723705, Press = -0.246381222698997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11778.947 -11778.947 -11952.379 -11952.379 335.51543 335.51543 73137.747 73137.747 146.51161 146.51161 17000 -11777.4 -11777.4 -11947.988 -11947.988 330.01422 330.01422 73186.714 73186.714 -200.43926 -200.43926 Loop time of 18.1452 on 1 procs for 1000 steps with 4000 atoms Performance: 4.762 ns/day, 5.040 hours/ns, 55.111 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.839 | 17.839 | 17.839 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093963 | 0.093963 | 0.093963 | 0.0 | 0.52 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.19109 | 0.19109 | 0.19109 | 0.0 | 1.05 Other | | 0.02089 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188.00 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568560.0 ave 568560 max 568560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568560 Ave neighs/atom = 142.14000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.194056899737, Press = -1.20279607656874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11777.4 -11777.4 -11947.988 -11947.988 330.01422 330.01422 73186.714 73186.714 -200.43926 -200.43926 18000 -11782.681 -11782.681 -11953.356 -11953.356 330.18402 330.18402 73187.7 73187.7 -942.94083 -942.94083 Loop time of 18.1335 on 1 procs for 1000 steps with 4000 atoms Performance: 4.765 ns/day, 5.037 hours/ns, 55.147 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.829 | 17.829 | 17.829 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053875 | 0.053875 | 0.053875 | 0.0 | 0.30 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.23031 | 0.23031 | 0.23031 | 0.0 | 1.27 Other | | 0.0206 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568346.0 ave 568346 max 568346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568346 Ave neighs/atom = 142.08650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.165437349358, Press = 0.535901765544181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11782.681 -11782.681 -11953.356 -11953.356 330.18402 330.18402 73187.7 73187.7 -942.94083 -942.94083 19000 -11781.19 -11781.19 -11955.515 -11955.515 337.24336 337.24336 73061.205 73061.205 1166.49 1166.49 Loop time of 18.7789 on 1 procs for 1000 steps with 4000 atoms Performance: 4.601 ns/day, 5.216 hours/ns, 53.251 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.455 | 18.455 | 18.455 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10083 | 0.10083 | 0.10083 | 0.0 | 0.54 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.20012 | 0.20012 | 0.20012 | 0.0 | 1.07 Other | | 0.02252 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192.00 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568468.0 ave 568468 max 568468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568468 Ave neighs/atom = 142.11700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.252296776205, Press = 1.00851148320899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11781.19 -11781.19 -11955.515 -11955.515 337.24336 337.24336 73061.205 73061.205 1166.49 1166.49 20000 -11773.819 -11773.819 -11946.897 -11946.897 334.82943 334.82943 73157.413 73157.413 505.42057 505.42057 Loop time of 15.6924 on 1 procs for 1000 steps with 4000 atoms Performance: 5.506 ns/day, 4.359 hours/ns, 63.725 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.438 | 15.438 | 15.438 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059879 | 0.059879 | 0.059879 | 0.0 | 0.38 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.17358 | 0.17358 | 0.17358 | 0.0 | 1.11 Other | | 0.02118 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182.00 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568690.0 ave 568690 max 568690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568690 Ave neighs/atom = 142.17250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.268847427031, Press = -1.31660030725584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11773.819 -11773.819 -11946.897 -11946.897 334.82943 334.82943 73157.413 73157.413 505.42057 505.42057 21000 -11780.363 -11780.363 -11952.835 -11952.835 333.65907 333.65907 73113.532 73113.532 522.78557 522.78557 Loop time of 15.0609 on 1 procs for 1000 steps with 4000 atoms Performance: 5.737 ns/day, 4.184 hours/ns, 66.397 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.819 | 14.819 | 14.819 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052254 | 0.052254 | 0.052254 | 0.0 | 0.35 Output | 9.28e-05 | 9.28e-05 | 9.28e-05 | 0.0 | 0.00 Modify | 0.16933 | 0.16933 | 0.16933 | 0.0 | 1.12 Other | | 0.02001 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569226.0 ave 569226 max 569226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569226 Ave neighs/atom = 142.30650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.288241689485, Press = 0.463593716092832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11780.363 -11780.363 -11952.835 -11952.835 333.65907 333.65907 73113.532 73113.532 522.78557 522.78557 22000 -11781.216 -11781.216 -11954.274 -11954.274 334.79308 334.79308 73170.963 73170.963 -746.35206 -746.35206 Loop time of 14.7287 on 1 procs for 1000 steps with 4000 atoms Performance: 5.866 ns/day, 4.091 hours/ns, 67.895 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.491 | 14.491 | 14.491 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051482 | 0.051482 | 0.051482 | 0.0 | 0.35 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.1636 | 0.1636 | 0.1636 | 0.0 | 1.11 Other | | 0.02282 | | | 0.15 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568978.0 ave 568978 max 568978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568978 Ave neighs/atom = 142.24450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.344932093434, Press = 1.25650552079585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11781.216 -11781.216 -11954.274 -11954.274 334.79308 334.79308 73170.963 73170.963 -746.35206 -746.35206 23000 -11779.405 -11779.405 -11949.576 -11949.576 329.20825 329.20825 73195.459 73195.459 -671.62167 -671.62167 Loop time of 14.967 on 1 procs for 1000 steps with 4000 atoms Performance: 5.773 ns/day, 4.157 hours/ns, 66.814 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.729 | 14.729 | 14.729 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052161 | 0.052161 | 0.052161 | 0.0 | 0.35 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.16579 | 0.16579 | 0.16579 | 0.0 | 1.11 Other | | 0.01994 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175.00 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568120.0 ave 568120 max 568120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568120 Ave neighs/atom = 142.03000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.432173837158, Press = 0.910112695846443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11779.405 -11779.405 -11949.576 -11949.576 329.20825 329.20825 73195.459 73195.459 -671.62167 -671.62167 24000 -11784.417 -11784.417 -11954.291 -11954.291 328.63315 328.63315 73007.7 73007.7 2300.4027 2300.4027 Loop time of 14.729 on 1 procs for 1000 steps with 4000 atoms Performance: 5.866 ns/day, 4.091 hours/ns, 67.893 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.494 | 14.494 | 14.494 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05148 | 0.05148 | 0.05148 | 0.0 | 0.35 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.16394 | 0.16394 | 0.16394 | 0.0 | 1.11 Other | | 0.01978 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174.00 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568528.0 ave 568528 max 568528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568528 Ave neighs/atom = 142.13200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.349689204028, Press = -0.731407814950674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11784.417 -11784.417 -11954.291 -11954.291 328.63315 328.63315 73007.7 73007.7 2300.4027 2300.4027 25000 -11777.423 -11777.423 -11951.835 -11951.835 337.4117 337.4117 73152.653 73152.653 -50.58019 -50.58019 Loop time of 15.0193 on 1 procs for 1000 steps with 4000 atoms Performance: 5.753 ns/day, 4.172 hours/ns, 66.581 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.782 | 14.782 | 14.782 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051969 | 0.051969 | 0.051969 | 0.0 | 0.35 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.16565 | 0.16565 | 0.16565 | 0.0 | 1.10 Other | | 0.01997 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569364.0 ave 569364 max 569364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569364 Ave neighs/atom = 142.34100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.302339303036, Press = -0.843170710118499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11777.423 -11777.423 -11951.835 -11951.835 337.4117 337.4117 73152.653 73152.653 -50.58019 -50.58019 26000 -11780.667 -11780.667 -11954.69 -11954.69 336.6589 336.6589 73085.142 73085.142 844.55594 844.55594 Loop time of 14.9064 on 1 procs for 1000 steps with 4000 atoms Performance: 5.796 ns/day, 4.141 hours/ns, 67.085 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.67 | 14.67 | 14.67 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0515 | 0.0515 | 0.0515 | 0.0 | 0.35 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16456 | 0.16456 | 0.16456 | 0.0 | 1.10 Other | | 0.01985 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188.00 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568510.0 ave 568510 max 568510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568510 Ave neighs/atom = 142.12750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.304225519303, Press = -1.2992265304128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11780.667 -11780.667 -11954.69 -11954.69 336.6589 336.6589 73085.142 73085.142 844.55594 844.55594 27000 -11778.039 -11778.039 -11954.183 -11954.183 340.76125 340.76125 73131.098 73131.098 28.098887 28.098887 Loop time of 17.1628 on 1 procs for 1000 steps with 4000 atoms Performance: 5.034 ns/day, 4.767 hours/ns, 58.266 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.89 | 16.89 | 16.89 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061697 | 0.061697 | 0.061697 | 0.0 | 0.36 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18656 | 0.18656 | 0.18656 | 0.0 | 1.09 Other | | 0.02465 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568418.0 ave 568418 max 568418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568418 Ave neighs/atom = 142.10450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.340618539029, Press = -0.322545087698947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11778.039 -11778.039 -11954.183 -11954.183 340.76125 340.76125 73131.098 73131.098 28.098887 28.098887 28000 -11791.209 -11791.209 -11958.567 -11958.567 323.7649 323.7649 73098.247 73098.247 -70.831498 -70.831498 Loop time of 15.568 on 1 procs for 1000 steps with 4000 atoms Performance: 5.550 ns/day, 4.324 hours/ns, 64.234 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.315 | 15.315 | 15.315 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059226 | 0.059226 | 0.059226 | 0.0 | 0.38 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.17326 | 0.17326 | 0.17326 | 0.0 | 1.11 Other | | 0.0209 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568674.0 ave 568674 max 568674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568674 Ave neighs/atom = 142.16850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.288299455756, Press = -0.596126139465759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11791.209 -11791.209 -11958.567 -11958.567 323.7649 323.7649 73098.247 73098.247 -70.831498 -70.831498 29000 -11774.418 -11774.418 -11949.979 -11949.979 339.63516 339.63516 73178.315 73178.315 -252.97244 -252.97244 Loop time of 14.1568 on 1 procs for 1000 steps with 4000 atoms Performance: 6.103 ns/day, 3.932 hours/ns, 70.637 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.929 | 13.929 | 13.929 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049867 | 0.049867 | 0.049867 | 0.0 | 0.35 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.15885 | 0.15885 | 0.15885 | 0.0 | 1.12 Other | | 0.01901 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188.00 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568080.0 ave 568080 max 568080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568080 Ave neighs/atom = 142.02000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.254350703149, Press = -0.636266455408923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11774.418 -11774.418 -11949.979 -11949.979 339.63516 339.63516 73178.315 73178.315 -252.97244 -252.97244 30000 -11777.62 -11777.62 -11952.487 -11952.487 338.29301 338.29301 73144.79 73144.79 -24.288238 -24.288238 Loop time of 13.791 on 1 procs for 1000 steps with 4000 atoms Performance: 6.265 ns/day, 3.831 hours/ns, 72.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.569 | 13.569 | 13.569 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048242 | 0.048242 | 0.048242 | 0.0 | 0.35 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.1554 | 0.1554 | 0.1554 | 0.0 | 1.13 Other | | 0.01844 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568634.0 ave 568634 max 568634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568634 Ave neighs/atom = 142.15850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.299922701201, Press = -1.36397684488414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11777.62 -11777.62 -11952.487 -11952.487 338.29301 338.29301 73144.79 73144.79 -24.288238 -24.288238 31000 -11782.283 -11782.283 -11951.046 -11951.046 326.48354 326.48354 73218.826 73218.826 -1312.6192 -1312.6192 Loop time of 15.4017 on 1 procs for 1000 steps with 4000 atoms Performance: 5.610 ns/day, 4.278 hours/ns, 64.928 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.16 | 15.16 | 15.16 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052425 | 0.052425 | 0.052425 | 0.0 | 0.34 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.16918 | 0.16918 | 0.16918 | 0.0 | 1.10 Other | | 0.02023 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179.00 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568548.0 ave 568548 max 568548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568548 Ave neighs/atom = 142.13700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.345323202204, Press = 0.689306787794872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11782.283 -11782.283 -11951.046 -11951.046 326.48354 326.48354 73218.826 73218.826 -1312.6192 -1312.6192 32000 -11777.388 -11777.388 -11951.852 -11951.852 337.51134 337.51134 73129.835 73129.835 444.18645 444.18645 Loop time of 13.859 on 1 procs for 1000 steps with 4000 atoms Performance: 6.234 ns/day, 3.850 hours/ns, 72.155 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.636 | 13.636 | 13.636 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048167 | 0.048167 | 0.048167 | 0.0 | 0.35 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15686 | 0.15686 | 0.15686 | 0.0 | 1.13 Other | | 0.01833 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176.00 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568580.0 ave 568580 max 568580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568580 Ave neighs/atom = 142.14500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.31483082124, Press = -1.43075632970538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11777.388 -11777.388 -11951.852 -11951.852 337.51134 337.51134 73129.835 73129.835 444.18645 444.18645 33000 -11780.513 -11780.513 -11950.451 -11950.451 328.75569 328.75569 73211.982 73211.982 -989.37517 -989.37517 Loop time of 13.366 on 1 procs for 1000 steps with 4000 atoms Performance: 6.464 ns/day, 3.713 hours/ns, 74.817 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.15 | 13.15 | 13.15 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046775 | 0.046775 | 0.046775 | 0.0 | 0.35 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.15133 | 0.15133 | 0.15133 | 0.0 | 1.13 Other | | 0.01807 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173.00 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568434.0 ave 568434 max 568434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568434 Ave neighs/atom = 142.10850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.308129104708, Press = -0.506837518914097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11780.513 -11780.513 -11950.451 -11950.451 328.75569 328.75569 73211.982 73211.982 -989.37517 -989.37517 34000 -11779.557 -11779.557 -11952.561 -11952.561 334.68757 334.68757 73105.684 73105.684 744.48697 744.48697 Loop time of 13.995 on 1 procs for 1000 steps with 4000 atoms Performance: 6.174 ns/day, 3.887 hours/ns, 71.454 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.771 | 13.771 | 13.771 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048266 | 0.048266 | 0.048266 | 0.0 | 0.34 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.15621 | 0.15621 | 0.15621 | 0.0 | 1.12 Other | | 0.01916 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568094.0 ave 568094 max 568094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568094 Ave neighs/atom = 142.02350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.257940570196, Press = -1.08865433689549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11779.557 -11779.557 -11952.561 -11952.561 334.68757 334.68757 73105.684 73105.684 744.48697 744.48697 35000 -11778.657 -11778.657 -11952.895 -11952.895 337.07537 337.07537 73176.055 73176.055 -663.33257 -663.33257 Loop time of 12.6647 on 1 procs for 1000 steps with 4000 atoms Performance: 6.822 ns/day, 3.518 hours/ns, 78.959 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.46 | 12.46 | 12.46 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043666 | 0.043666 | 0.043666 | 0.0 | 0.34 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.14473 | 0.14473 | 0.14473 | 0.0 | 1.14 Other | | 0.01649 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182.00 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568912.0 ave 568912 max 568912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568912 Ave neighs/atom = 142.22800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.186123007782, Press = -1.35170409662691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11778.657 -11778.657 -11952.895 -11952.895 337.07537 337.07537 73176.055 73176.055 -663.33257 -663.33257 36000 -11782.152 -11782.152 -11953.263 -11953.263 331.02657 331.02657 73238.419 73238.419 -1919.0249 -1919.0249 Loop time of 13.1308 on 1 procs for 1000 steps with 4000 atoms Performance: 6.580 ns/day, 3.647 hours/ns, 76.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.919 | 12.919 | 12.919 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045871 | 0.045871 | 0.045871 | 0.0 | 0.35 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.14893 | 0.14893 | 0.14893 | 0.0 | 1.13 Other | | 0.01739 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568256.0 ave 568256 max 568256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568256 Ave neighs/atom = 142.06400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.200213616114, Press = -2.01157058103974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11782.152 -11782.152 -11953.263 -11953.263 331.02657 331.02657 73238.419 73238.419 -1919.0249 -1919.0249 37000 -11776.974 -11776.974 -11950.455 -11950.455 335.60965 335.60965 73165.368 73165.368 -154.50344 -154.50344 Loop time of 11.7448 on 1 procs for 1000 steps with 4000 atoms Performance: 7.356 ns/day, 3.262 hours/ns, 85.144 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.552 | 11.552 | 11.552 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041688 | 0.041688 | 0.041688 | 0.0 | 0.35 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.13547 | 0.13547 | 0.13547 | 0.0 | 1.15 Other | | 0.01534 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567894.0 ave 567894 max 567894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567894 Ave neighs/atom = 141.97350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.20375423959, Press = 0.346302753722871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11776.974 -11776.974 -11950.455 -11950.455 335.60965 335.60965 73165.368 73165.368 -154.50344 -154.50344 38000 -11781.411 -11781.411 -11954.636 -11954.636 335.11633 335.11633 73148.764 73148.764 -468.38073 -468.38073 Loop time of 11.582 on 1 procs for 1000 steps with 4000 atoms Performance: 7.460 ns/day, 3.217 hours/ns, 86.341 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.393 | 11.393 | 11.393 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040485 | 0.040485 | 0.040485 | 0.0 | 0.35 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.1334 | 0.1334 | 0.1334 | 0.0 | 1.15 Other | | 0.01492 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188.00 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568438.0 ave 568438 max 568438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568438 Ave neighs/atom = 142.10950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.25583826318, Press = -1.0857145604898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11781.411 -11781.411 -11954.636 -11954.636 335.11633 335.11633 73148.764 73148.764 -468.38073 -468.38073 39000 -11781.878 -11781.878 -11951.924 -11951.924 328.96556 328.96556 73150.974 73150.974 -98.739753 -98.739753 Loop time of 11.6204 on 1 procs for 1000 steps with 4000 atoms Performance: 7.435 ns/day, 3.228 hours/ns, 86.055 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.431 | 11.431 | 11.431 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04065 | 0.04065 | 0.04065 | 0.0 | 0.35 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.13352 | 0.13352 | 0.13352 | 0.0 | 1.15 Other | | 0.01485 | | | 0.13 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188.00 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568556.0 ave 568556 max 568556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568556 Ave neighs/atom = 142.13900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 73140.1050906342 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0