# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.299560785293579*${_u_distance} variable latticeconst_converted equal 4.299560785293579*1 lattice fcc ${latticeconst_converted} lattice fcc 4.29956078529358 Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.9956 42.9956 42.9956) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00106001 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 kim_interactions Ne #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_Glyde_1970_Ne__MO_169434419764_004 pair_coeff * * Ne #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 79482.6392486835 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*1*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 79482.6392486835*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 79482.6392486835 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 60.585189 60.585189 -111.62382 -111.62382 333.15 333.15 79482.639 79482.639 2314.2098 2314.2098 1000 161.08177 161.08177 -13.858639 -13.858639 338.43409 338.43409 116908.98 116908.98 4544.768 4544.768 Loop time of 34.0753 on 1 procs for 1000 steps with 4000 atoms Performance: 2.536 ns/day, 9.465 hours/ns, 29.347 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.497 | 32.497 | 32.497 | 0.0 | 95.37 Neigh | 1.068 | 1.068 | 1.068 | 0.0 | 3.13 Comm | 0.11807 | 0.11807 | 0.11807 | 0.0 | 0.35 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.34042 | 0.34042 | 0.34042 | 0.0 | 1.00 Other | | 0.05214 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7392 ave 7392 max 7392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603952 ave 603952 max 603952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603952 Ave neighs/atom = 150.988 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.008 | 7.008 | 7.008 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 161.08177 161.08177 -13.858639 -13.858639 338.43409 338.43409 116908.98 116908.98 4544.768 4544.768 2000 157.02544 157.02544 -14.410473 -14.410473 331.65441 331.65441 159021.92 159021.92 2393.0183 2393.0183 Loop time of 24.1673 on 1 procs for 1000 steps with 4000 atoms Performance: 3.575 ns/day, 6.713 hours/ns, 41.378 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.714 | 22.714 | 22.714 | 0.0 | 93.99 Neigh | 0.98522 | 0.98522 | 0.98522 | 0.0 | 4.08 Comm | 0.12188 | 0.12188 | 0.12188 | 0.0 | 0.50 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.30678 | 0.30678 | 0.30678 | 0.0 | 1.27 Other | | 0.03922 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6447 ave 6447 max 6447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442688 ave 442688 max 442688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442688 Ave neighs/atom = 110.672 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.01 | 7.01 | 7.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 157.02544 157.02544 -14.410473 -14.410473 331.65441 331.65441 159021.92 159021.92 2393.0183 2393.0183 3000 160.72179 160.72179 -13.178979 -13.178979 336.42282 336.42282 204394.28 204394.28 1511.1689 1511.1689 Loop time of 15.6228 on 1 procs for 1000 steps with 4000 atoms Performance: 5.530 ns/day, 4.340 hours/ns, 64.009 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.564 | 14.564 | 14.564 | 0.0 | 93.22 Neigh | 0.61365 | 0.61365 | 0.61365 | 0.0 | 3.93 Comm | 0.090423 | 0.090423 | 0.090423 | 0.0 | 0.58 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.31724 | 0.31724 | 0.31724 | 0.0 | 2.03 Other | | 0.03764 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5795 ave 5795 max 5795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341894 ave 341894 max 341894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341894 Ave neighs/atom = 85.4735 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.014 | 7.014 | 7.014 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 160.72179 160.72179 -13.178979 -13.178979 336.42282 336.42282 204394.28 204394.28 1511.1689 1511.1689 4000 162.82576 162.82576 -9.8990955 -9.8990955 334.14795 334.14795 256082.25 256082.25 1101.7343 1101.7343 Loop time of 17.5792 on 1 procs for 1000 steps with 4000 atoms Performance: 4.915 ns/day, 4.883 hours/ns, 56.885 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.252 | 16.252 | 16.252 | 0.0 | 92.45 Neigh | 0.69531 | 0.69531 | 0.69531 | 0.0 | 3.96 Comm | 0.1232 | 0.1232 | 0.1232 | 0.0 | 0.70 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.48487 | 0.48487 | 0.48487 | 0.0 | 2.76 Other | | 0.02342 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5288 ave 5288 max 5288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271332 ave 271332 max 271332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271332 Ave neighs/atom = 67.833 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.017 | 7.017 | 7.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 162.82576 162.82576 -9.8990955 -9.8990955 334.14795 334.14795 256082.25 256082.25 1101.7343 1101.7343 5000 163.23837 163.23837 -9.118926 -9.118926 333.43687 333.43687 315912.83 315912.83 791.00504 791.00504 Loop time of 10.7859 on 1 procs for 1000 steps with 4000 atoms Performance: 8.010 ns/day, 2.996 hours/ns, 92.713 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8615 | 9.8615 | 9.8615 | 0.0 | 91.43 Neigh | 0.45019 | 0.45019 | 0.45019 | 0.0 | 4.17 Comm | 0.068973 | 0.068973 | 0.068973 | 0.0 | 0.64 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35692 | 0.35692 | 0.35692 | 0.0 | 3.31 Other | | 0.04827 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221084 ave 221084 max 221084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221084 Ave neighs/atom = 55.271 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.457266062049, Press = 803.648667860812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.021 | 7.021 | 7.021 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 163.23837 163.23837 -9.118926 -9.118926 333.43687 333.43687 315912.83 315912.83 791.00504 791.00504 6000 164.62115 164.62115 -7.6222899 -7.6222899 333.21661 333.21661 385088.96 385088.96 607.60034 607.60034 Loop time of 11.7527 on 1 procs for 1000 steps with 4000 atoms Performance: 7.352 ns/day, 3.265 hours/ns, 85.087 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.516 | 10.516 | 10.516 | 0.0 | 89.48 Neigh | 0.51 | 0.51 | 0.51 | 0.0 | 4.34 Comm | 0.12296 | 0.12296 | 0.12296 | 0.0 | 1.05 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.50065 | 0.50065 | 0.50065 | 0.0 | 4.26 Other | | 0.1031 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181546 ave 181546 max 181546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181546 Ave neighs/atom = 45.3865 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.225907427463, Press = 701.349722018353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 164.62115 164.62115 -7.6222899 -7.6222899 333.21661 333.21661 385088.96 385088.96 607.60034 607.60034 7000 167.01498 167.01498 -6.0010655 -6.0010655 334.71127 334.71127 466091.59 466091.59 481.25266 481.25266 Loop time of 8.49552 on 1 procs for 1000 steps with 4000 atoms Performance: 10.170 ns/day, 2.360 hours/ns, 117.709 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6398 | 7.6398 | 7.6398 | 0.0 | 89.93 Neigh | 0.43305 | 0.43305 | 0.43305 | 0.0 | 5.10 Comm | 0.057855 | 0.057855 | 0.057855 | 0.0 | 0.68 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.31571 | 0.31571 | 0.31571 | 0.0 | 3.72 Other | | 0.04908 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4030 ave 4030 max 4030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148960 ave 148960 max 148960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148960 Ave neighs/atom = 37.24 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.190943761657, Press = 625.133634359241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 167.01498 167.01498 -6.0010655 -6.0010655 334.71127 334.71127 466091.59 466091.59 481.25266 481.25266 8000 164.68861 164.68861 -5.1309345 -5.1309345 328.52743 328.52743 560387.61 560387.61 382.90439 382.90439 Loop time of 6.50678 on 1 procs for 1000 steps with 4000 atoms Performance: 13.278 ns/day, 1.807 hours/ns, 153.686 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7353 | 5.7353 | 5.7353 | 0.0 | 88.14 Neigh | 0.32357 | 0.32357 | 0.32357 | 0.0 | 4.97 Comm | 0.069864 | 0.069864 | 0.069864 | 0.0 | 1.07 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.34441 | 0.34441 | 0.34441 | 0.0 | 5.29 Other | | 0.03354 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3664 ave 3664 max 3664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123884 ave 123884 max 123884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123884 Ave neighs/atom = 30.971 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.178896895201, Press = 561.177594571101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.035 | 7.035 | 7.035 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 164.68861 164.68861 -5.1309345 -5.1309345 328.52743 328.52743 560387.61 560387.61 382.90439 382.90439 9000 165.67689 165.67689 -4.7487592 -4.7487592 329.69998 329.69998 671828.27 671828.27 306.77225 306.77225 Loop time of 6.23487 on 1 procs for 1000 steps with 4000 atoms Performance: 13.858 ns/day, 1.732 hours/ns, 160.388 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4771 | 5.4771 | 5.4771 | 0.0 | 87.85 Neigh | 0.37566 | 0.37566 | 0.37566 | 0.0 | 6.03 Comm | 0.039603 | 0.039603 | 0.039603 | 0.0 | 0.64 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32143 | 0.32143 | 0.32143 | 0.0 | 5.16 Other | | 0.02107 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3451 ave 3451 max 3451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103052 ave 103052 max 103052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103052 Ave neighs/atom = 25.763 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.278625450213, Press = 509.324072253589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 165.67689 165.67689 -4.7487592 -4.7487592 329.69998 329.69998 671828.27 671828.27 306.77225 306.77225 10000 165.01581 165.01581 -4.2419351 -4.2419351 327.44059 327.44059 802097.24 802097.24 247.2208 247.2208 Loop time of 6.51877 on 1 procs for 1000 steps with 4000 atoms Performance: 13.254 ns/day, 1.811 hours/ns, 153.403 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6984 | 5.6984 | 5.6984 | 0.0 | 87.42 Neigh | 0.32191 | 0.32191 | 0.32191 | 0.0 | 4.94 Comm | 0.039462 | 0.039462 | 0.039462 | 0.0 | 0.61 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.43759 | 0.43759 | 0.43759 | 0.0 | 6.71 Other | | 0.02135 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3195 ave 3195 max 3195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86804 ave 86804 max 86804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86804 Ave neighs/atom = 21.701 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.291638488727, Press = 464.871770232337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.048 | 7.048 | 7.048 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 165.01581 165.01581 -4.2419351 -4.2419351 327.44059 327.44059 802097.24 802097.24 247.2208 247.2208 11000 166.98284 166.98284 -3.0156553 -3.0156553 328.87362 328.87362 954691.96 954691.96 208.13712 208.13712 Loop time of 5.62501 on 1 procs for 1000 steps with 4000 atoms Performance: 15.360 ns/day, 1.563 hours/ns, 177.777 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6502 | 4.6502 | 4.6502 | 0.0 | 82.67 Neigh | 0.41043 | 0.41043 | 0.41043 | 0.0 | 7.30 Comm | 0.03459 | 0.03459 | 0.03459 | 0.0 | 0.61 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.49173 | 0.49173 | 0.49173 | 0.0 | 8.74 Other | | 0.03802 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72560 ave 72560 max 72560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72560 Ave neighs/atom = 18.14 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.120165533943, Press = 426.698807507405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 166.98284 166.98284 -3.0156553 -3.0156553 328.87362 328.87362 954691.96 954691.96 208.13712 208.13712 12000 166.8211 166.8211 -2.5395363 -2.5395363 327.63964 327.63964 1134809.2 1134809.2 173.85731 173.85731 Loop time of 4.91431 on 1 procs for 1000 steps with 4000 atoms Performance: 17.581 ns/day, 1.365 hours/ns, 203.487 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.05 | 4.05 | 4.05 | 0.0 | 82.41 Neigh | 0.33757 | 0.33757 | 0.33757 | 0.0 | 6.87 Comm | 0.10093 | 0.10093 | 0.10093 | 0.0 | 2.05 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.38741 | 0.38741 | 0.38741 | 0.0 | 7.88 Other | | 0.03836 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2765 ave 2765 max 2765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60914 ave 60914 max 60914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60914 Ave neighs/atom = 15.2285 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.200391821948, Press = 393.852188376926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.062 | 7.062 | 7.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 166.8211 166.8211 -2.5395363 -2.5395363 327.63964 327.63964 1134809.2 1134809.2 173.85731 173.85731 13000 165.97401 165.97401 -2.5083893 -2.5083893 325.94063 325.94063 1345113.9 1345113.9 141.15217 141.15217 Loop time of 4.37405 on 1 procs for 1000 steps with 4000 atoms Performance: 19.753 ns/day, 1.215 hours/ns, 228.621 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5045 | 3.5045 | 3.5045 | 0.0 | 80.12 Neigh | 0.32009 | 0.32009 | 0.32009 | 0.0 | 7.32 Comm | 0.064635 | 0.064635 | 0.064635 | 0.0 | 1.48 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.45209 | 0.45209 | 0.45209 | 0.0 | 10.34 Other | | 0.03266 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2558 ave 2558 max 2558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51308 ave 51308 max 51308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51308 Ave neighs/atom = 12.827 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.238118565623, Press = 364.929210627012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.07 | 7.07 | 7.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 165.97401 165.97401 -2.5083893 -2.5083893 325.94063 325.94063 1345113.9 1345113.9 141.15217 141.15217 14000 167.7477 167.7477 -1.7116401 -1.7116401 327.83058 327.83058 1591930.6 1591930.6 121.15596 121.15596 Loop time of 6.06904 on 1 procs for 1000 steps with 4000 atoms Performance: 14.236 ns/day, 1.686 hours/ns, 164.771 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7108 | 4.7108 | 4.7108 | 0.0 | 77.62 Neigh | 0.48426 | 0.48426 | 0.48426 | 0.0 | 7.98 Comm | 0.062427 | 0.062427 | 0.062427 | 0.0 | 1.03 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.77295 | 0.77295 | 0.77295 | 0.0 | 12.74 Other | | 0.03856 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2421 ave 2421 max 2421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43484 ave 43484 max 43484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43484 Ave neighs/atom = 10.871 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.137750405647, Press = 339.495761372765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.088 | 7.088 | 7.088 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 167.7477 167.7477 -1.7116401 -1.7116401 327.83058 327.83058 1591930.6 1591930.6 121.15596 121.15596 15000 170.70432 170.70432 -1.6122195 -1.6122195 333.35803 333.35803 1880957.2 1880957.2 102.73878 102.73878 Loop time of 3.93333 on 1 procs for 1000 steps with 4000 atoms Performance: 21.966 ns/day, 1.093 hours/ns, 254.237 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1578 | 3.1578 | 3.1578 | 0.0 | 80.28 Neigh | 0.23227 | 0.23227 | 0.23227 | 0.0 | 5.91 Comm | 0.028976 | 0.028976 | 0.028976 | 0.0 | 0.74 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.48219 | 0.48219 | 0.48219 | 0.0 | 12.26 Other | | 0.03206 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2265 ave 2265 max 2265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36936 ave 36936 max 36936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36936 Ave neighs/atom = 9.234 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.044945206939, Press = 316.927862520606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.098 | 7.098 | 7.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 170.70432 170.70432 -1.6122195 -1.6122195 333.35803 333.35803 1880957.2 1880957.2 102.73878 102.73878 16000 172.37757 172.37757 -1.1083128 -1.1083128 335.6202 335.6202 2221110.2 2221110.2 87.575823 87.575823 Loop time of 2.60703 on 1 procs for 1000 steps with 4000 atoms Performance: 33.141 ns/day, 0.724 hours/ns, 383.578 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.956 | 1.956 | 1.956 | 0.0 | 75.03 Neigh | 0.15368 | 0.15368 | 0.15368 | 0.0 | 5.90 Comm | 0.040354 | 0.040354 | 0.040354 | 0.0 | 1.55 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.42007 | 0.42007 | 0.42007 | 0.0 | 16.11 Other | | 0.03692 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2093 ave 2093 max 2093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31220 ave 31220 max 31220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31220 Ave neighs/atom = 7.805 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145820529397, Press = 296.864319184043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.108 | 7.108 | 7.108 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 172.37757 172.37757 -1.1083128 -1.1083128 335.6202 335.6202 2221110.2 2221110.2 87.575823 87.575823 17000 172.17493 172.17493 -1.5627951 -1.5627951 336.10742 336.10742 2619722 2619722 72.450313 72.450313 Loop time of 2.58792 on 1 procs for 1000 steps with 4000 atoms Performance: 33.386 ns/day, 0.719 hours/ns, 386.411 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8069 | 1.8069 | 1.8069 | 0.0 | 69.82 Neigh | 0.23203 | 0.23203 | 0.23203 | 0.0 | 8.97 Comm | 0.072245 | 0.072245 | 0.072245 | 0.0 | 2.79 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.44388 | 0.44388 | 0.44388 | 0.0 | 17.15 Other | | 0.03284 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1995 ave 1995 max 1995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26378 ave 26378 max 26378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26378 Ave neighs/atom = 6.5945 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145378208873, Press = 278.877947842813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.132 | 7.132 | 7.132 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 172.17493 172.17493 -1.5627951 -1.5627951 336.10742 336.10742 2619722 2619722 72.450313 72.450313 18000 169.90609 169.90609 -1.3765968 -1.3765968 331.35798 331.35798 3084588.4 3084588.4 60.182891 60.182891 Loop time of 2.63127 on 1 procs for 1000 steps with 4000 atoms Performance: 32.836 ns/day, 0.731 hours/ns, 380.045 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8078 | 1.8078 | 1.8078 | 0.0 | 68.70 Neigh | 0.17889 | 0.17889 | 0.17889 | 0.0 | 6.80 Comm | 0.078285 | 0.078285 | 0.078285 | 0.0 | 2.98 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.50617 | 0.50617 | 0.50617 | 0.0 | 19.24 Other | | 0.06011 | | | 2.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1879 ave 1879 max 1879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22534 ave 22534 max 22534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22534 Ave neighs/atom = 5.6335 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.055399455481, Press = 262.657167515753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.145 | 7.145 | 7.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 169.90609 169.90609 -1.3765968 -1.3765968 331.35798 331.35798 3084588.4 3084588.4 60.182891 60.182891 19000 170.24022 170.24022 -1.0081998 -1.0081998 331.29168 331.29168 3629789.1 3629789.1 51.422433 51.422433 Loop time of 1.79967 on 1 procs for 1000 steps with 4000 atoms Performance: 48.009 ns/day, 0.500 hours/ns, 555.658 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2521 | 1.2521 | 1.2521 | 0.0 | 69.58 Neigh | 0.11981 | 0.11981 | 0.11981 | 0.0 | 6.66 Comm | 0.037476 | 0.037476 | 0.037476 | 0.0 | 2.08 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.36275 | 0.36275 | 0.36275 | 0.0 | 20.16 Other | | 0.02743 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1788 ave 1788 max 1788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19030 ave 19030 max 19030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19030 Ave neighs/atom = 4.7575 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.946136428203, Press = 248.020769963278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.173 | 7.173 | 7.173 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 170.24022 170.24022 -1.0081998 -1.0081998 331.29168 331.29168 3629789.1 3629789.1 51.422433 51.422433 20000 171.24806 171.24806 -0.91206174 -0.91206174 333.05542 333.05542 4267038.5 4267038.5 43.772266 43.772266 Loop time of 1.98832 on 1 procs for 1000 steps with 4000 atoms Performance: 43.454 ns/day, 0.552 hours/ns, 502.938 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.391 | 1.391 | 1.391 | 0.0 | 69.96 Neigh | 0.1602 | 0.1602 | 0.1602 | 0.0 | 8.06 Comm | 0.035767 | 0.035767 | 0.035767 | 0.0 | 1.80 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.38292 | 0.38292 | 0.38292 | 0.0 | 19.26 Other | | 0.01836 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1680 ave 1680 max 1680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16260 ave 16260 max 16260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16260 Ave neighs/atom = 4.065 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.844814096509, Press = 234.74256273141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.188 | 7.188 | 7.188 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 171.24806 171.24806 -0.91206174 -0.91206174 333.05542 333.05542 4267038.5 4267038.5 43.772266 43.772266 21000 171.91928 171.91928 -0.79509122 -0.79509122 334.12766 334.12766 5013641.9 5013641.9 37.265926 37.265926 Loop time of 2.01354 on 1 procs for 1000 steps with 4000 atoms Performance: 42.910 ns/day, 0.559 hours/ns, 496.638 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3976 | 1.3976 | 1.3976 | 0.0 | 69.41 Neigh | 0.13337 | 0.13337 | 0.13337 | 0.0 | 6.62 Comm | 0.047044 | 0.047044 | 0.047044 | 0.0 | 2.34 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.41913 | 0.41913 | 0.41913 | 0.0 | 20.82 Other | | 0.01637 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13874 ave 13874 max 13874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13874 Ave neighs/atom = 3.4685 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.774993962163, Press = 222.671151819814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.221 | 7.221 | 7.221 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 171.91928 171.91928 -0.79509122 -0.79509122 334.12766 334.12766 5013641.9 5013641.9 37.265926 37.265926 22000 171.43231 171.43231 -0.63130112 -0.63130112 332.86872 332.86872 5890975 5890975 31.561772 31.561772 Loop time of 1.47547 on 1 procs for 1000 steps with 4000 atoms Performance: 58.557 ns/day, 0.410 hours/ns, 677.748 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94844 | 0.94844 | 0.94844 | 0.0 | 64.28 Neigh | 0.0981 | 0.0981 | 0.0981 | 0.0 | 6.65 Comm | 0.033176 | 0.033176 | 0.033176 | 0.0 | 2.25 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.36483 | 0.36483 | 0.36483 | 0.0 | 24.73 Other | | 0.03089 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1572 ave 1572 max 1572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12054 ave 12054 max 12054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12054 Ave neighs/atom = 3.0135 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.809669992473, Press = 211.665643488362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.258 | 7.258 | 7.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 171.43231 171.43231 -0.63130112 -0.63130112 332.86872 332.86872 5890975 5890975 31.561772 31.561772 23000 173.97567 173.97567 -0.51863695 -0.51863695 337.57107 337.57107 6915002.1 6915002.1 27.291416 27.291416 Loop time of 1.70012 on 1 procs for 1000 steps with 4000 atoms Performance: 50.820 ns/day, 0.472 hours/ns, 588.193 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1887 | 1.1887 | 1.1887 | 0.0 | 69.92 Neigh | 0.088376 | 0.088376 | 0.088376 | 0.0 | 5.20 Comm | 0.020952 | 0.020952 | 0.020952 | 0.0 | 1.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.36664 | 0.36664 | 0.36664 | 0.0 | 21.57 Other | | 0.0354 | | | 2.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1521 ave 1521 max 1521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10066 ave 10066 max 10066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10066 Ave neighs/atom = 2.5165 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.765089552015, Press = 201.583463980844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 173.97567 173.97567 -0.51863695 -0.51863695 337.57107 337.57107 6915002.1 6915002.1 27.291416 27.291416 24000 174.21879 174.21879 -0.47851276 -0.47851276 337.96378 337.96378 8115207.2 8115207.2 23.139024 23.139024 Loop time of 1.41878 on 1 procs for 1000 steps with 4000 atoms Performance: 60.898 ns/day, 0.394 hours/ns, 704.833 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98035 | 0.98035 | 0.98035 | 0.0 | 69.10 Neigh | 0.084828 | 0.084828 | 0.084828 | 0.0 | 5.98 Comm | 0.046903 | 0.046903 | 0.046903 | 0.0 | 3.31 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.28929 | 0.28929 | 0.28929 | 0.0 | 20.39 Other | | 0.01737 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1444 ave 1444 max 1444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8822 ave 8822 max 8822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8822 Ave neighs/atom = 2.2055 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.768566924041, Press = 192.33099029934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.342 | 7.342 | 7.342 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 174.21879 174.21879 -0.47851276 -0.47851276 337.96378 337.96378 8115207.2 8115207.2 23.139024 23.139024 25000 169.62565 169.62565 -0.41842612 -0.41842612 328.9618 328.9618 9517670.7 9517670.7 19.177721 19.177721 Loop time of 0.994284 on 1 procs for 1000 steps with 4000 atoms Performance: 86.897 ns/day, 0.276 hours/ns, 1005.749 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63443 | 0.63443 | 0.63443 | 0.0 | 63.81 Neigh | 0.10109 | 0.10109 | 0.10109 | 0.0 | 10.17 Comm | 0.018917 | 0.018917 | 0.018917 | 0.0 | 1.90 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.22361 | 0.22361 | 0.22361 | 0.0 | 22.49 Other | | 0.01619 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7512 ave 7512 max 7512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7512 Ave neighs/atom = 1.878 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.770385167851, Press = 183.812814465772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.391 | 7.391 | 7.391 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 169.62565 169.62565 -0.41842612 -0.41842612 328.9618 328.9618 9517670.7 9517670.7 19.177721 19.177721 26000 172.93693 172.93693 -0.32353963 -0.32353963 335.18412 335.18412 11153182 11153182 16.667295 16.667295 Loop time of 1.14034 on 1 procs for 1000 steps with 4000 atoms Performance: 75.767 ns/day, 0.317 hours/ns, 876.934 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73044 | 0.73044 | 0.73044 | 0.0 | 64.05 Neigh | 0.090665 | 0.090665 | 0.090665 | 0.0 | 7.95 Comm | 0.01972 | 0.01972 | 0.01972 | 0.0 | 1.73 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.28123 | 0.28123 | 0.28123 | 0.0 | 24.66 Other | | 0.01823 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1231 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6194 ave 6194 max 6194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6194 Ave neighs/atom = 1.5485 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.737760770373, Press = 175.951859441204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.472 | 7.472 | 7.472 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 172.93693 172.93693 -0.32353963 -0.32353963 335.18412 335.18412 11153182 11153182 16.667295 16.667295 27000 170.95912 170.95912 -0.29541407 -0.29541407 331.30351 331.30351 13072011 13072011 14.033651 14.033651 Loop time of 1.12691 on 1 procs for 1000 steps with 4000 atoms Performance: 76.670 ns/day, 0.313 hours/ns, 887.379 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65225 | 0.65225 | 0.65225 | 0.0 | 57.88 Neigh | 0.08988 | 0.08988 | 0.08988 | 0.0 | 7.98 Comm | 0.018721 | 0.018721 | 0.018721 | 0.0 | 1.66 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.33556 | 0.33556 | 0.33556 | 0.0 | 29.78 Other | | 0.03042 | | | 2.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1173 ave 1173 max 1173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5320 Ave neighs/atom = 1.33 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.754378078951, Press = 168.685218205135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.531 | 7.531 | 7.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 170.95912 170.95912 -0.29541407 -0.29541407 331.30351 331.30351 13072011 13072011 14.033651 14.033651 28000 170.59612 170.59612 -0.25211465 -0.25211465 330.51749 330.51749 15316529 15316529 11.992437 11.992437 Loop time of 1.13087 on 1 procs for 1000 steps with 4000 atoms Performance: 76.401 ns/day, 0.314 hours/ns, 884.274 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61369 | 0.61369 | 0.61369 | 0.0 | 54.27 Neigh | 0.15406 | 0.15406 | 0.15406 | 0.0 | 13.62 Comm | 0.018285 | 0.018285 | 0.018285 | 0.0 | 1.62 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3263 | 0.3263 | 0.3263 | 0.0 | 28.85 Other | | 0.01848 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1075 ave 1075 max 1075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4644 ave 4644 max 4644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4644 Ave neighs/atom = 1.161 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.78911976992, Press = 161.950289569889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.595 | 7.595 | 7.595 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 170.59612 170.59612 -0.25211465 -0.25211465 330.51749 330.51749 15316529 15316529 11.992437 11.992437 29000 171.0214 171.0214 -0.095128749 -0.095128749 331.03653 331.03653 17930797 17930797 10.257135 10.257135 Loop time of 1.29521 on 1 procs for 1000 steps with 4000 atoms Performance: 66.707 ns/day, 0.360 hours/ns, 772.077 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84931 | 0.84931 | 0.84931 | 0.0 | 65.57 Neigh | 0.10401 | 0.10401 | 0.10401 | 0.0 | 8.03 Comm | 0.015694 | 0.015694 | 0.015694 | 0.0 | 1.21 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.31032 | 0.31032 | 0.31032 | 0.0 | 23.96 Other | | 0.01581 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1019 ave 1019 max 1019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3884 ave 3884 max 3884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3884 Ave neighs/atom = 0.971 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.762812242684, Press = 155.692231556966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.701 | 7.701 | 7.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 171.0214 171.0214 -0.095128749 -0.095128749 331.03653 331.03653 17930797 17930797 10.257135 10.257135 30000 170.79659 170.79659 -0.15349651 -0.15349651 330.71453 330.71453 20982484 20982484 8.7277511 8.7277511 Loop time of 2.01481 on 1 procs for 1000 steps with 4000 atoms Performance: 42.882 ns/day, 0.560 hours/ns, 496.324 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0363 | 1.0363 | 1.0363 | 0.0 | 51.43 Neigh | 0.23066 | 0.23066 | 0.23066 | 0.0 | 11.45 Comm | 0.086386 | 0.086386 | 0.086386 | 0.0 | 4.29 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.6151 | 0.6151 | 0.6151 | 0.0 | 30.53 Other | | 0.04633 | | | 2.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 935 ave 935 max 935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3388 Ave neighs/atom = 0.847 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.71897409952, Press = 149.867307179891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.819 | 7.819 | 7.819 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 170.79659 170.79659 -0.15349651 -0.15349651 330.71453 330.71453 20982484 20982484 8.7277511 8.7277511 31000 171.54864 171.54864 -0.035269955 -0.035269955 331.94071 331.94071 24553688 24553688 7.5459042 7.5459042 Loop time of 1.10387 on 1 procs for 1000 steps with 4000 atoms Performance: 78.270 ns/day, 0.307 hours/ns, 905.906 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62088 | 0.62088 | 0.62088 | 0.0 | 56.25 Neigh | 0.13101 | 0.13101 | 0.13101 | 0.0 | 11.87 Comm | 0.014096 | 0.014096 | 0.014096 | 0.0 | 1.28 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.32267 | 0.32267 | 0.32267 | 0.0 | 29.23 Other | | 0.01516 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 899 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2878 ave 2878 max 2878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2878 Ave neighs/atom = 0.7195 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.73352355587, Press = 144.436998720832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.949 | 7.949 | 7.949 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 171.54864 171.54864 -0.035269955 -0.035269955 331.94071 331.94071 24553688 24553688 7.5459042 7.5459042 32000 172.52111 172.52111 -0.15629912 -0.15629912 334.05615 334.05615 28728389 28728389 6.431014 6.431014 Loop time of 0.870743 on 1 procs for 1000 steps with 4000 atoms Performance: 99.226 ns/day, 0.242 hours/ns, 1148.444 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44461 | 0.44461 | 0.44461 | 0.0 | 51.06 Neigh | 0.10102 | 0.10102 | 0.10102 | 0.0 | 11.60 Comm | 0.015515 | 0.015515 | 0.015515 | 0.0 | 1.78 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29211 | 0.29211 | 0.29211 | 0.0 | 33.55 Other | | 0.01744 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2442 ave 2442 max 2442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2442 Ave neighs/atom = 0.6105 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.755970895474, Press = 139.363822297911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.091 | 8.091 | 8.091 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 172.52111 172.52111 -0.15629912 -0.15629912 334.05615 334.05615 28728389 28728389 6.431014 6.431014 33000 172.4081 172.4081 -0.023232354 -0.023232354 333.58011 333.58011 33607250 33607250 5.4974645 5.4974645 Loop time of 1.23351 on 1 procs for 1000 steps with 4000 atoms Performance: 70.044 ns/day, 0.343 hours/ns, 810.693 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65221 | 0.65221 | 0.65221 | 0.0 | 52.87 Neigh | 0.12334 | 0.12334 | 0.12334 | 0.0 | 10.00 Comm | 0.06525 | 0.06525 | 0.06525 | 0.0 | 5.29 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.35271 | 0.35271 | 0.35271 | 0.0 | 28.59 Other | | 0.03997 | | | 3.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2016 ave 2016 max 2016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2016 Ave neighs/atom = 0.504 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.782386372189, Press = 134.615902830974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.248 | 8.248 | 8.248 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 172.4081 172.4081 -0.023232354 -0.023232354 333.58011 333.58011 33607250 33607250 5.4974645 5.4974645 34000 168.11078 168.11078 -0.10960608 -0.10960608 325.43375 325.43375 39283824 39283824 4.574458 4.574458 Loop time of 0.936039 on 1 procs for 1000 steps with 4000 atoms Performance: 92.304 ns/day, 0.260 hours/ns, 1068.332 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48583 | 0.48583 | 0.48583 | 0.0 | 51.90 Neigh | 0.094452 | 0.094452 | 0.094452 | 0.0 | 10.09 Comm | 0.027337 | 0.027337 | 0.027337 | 0.0 | 2.92 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2987 | 0.2987 | 0.2987 | 0.0 | 31.91 Other | | 0.02968 | | | 3.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 747 ave 747 max 747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1814 ave 1814 max 1814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1814 Ave neighs/atom = 0.4535 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.748205733205, Press = 130.163635367816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.419 | 8.419 | 8.419 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 168.11078 168.11078 -0.10960608 -0.10960608 325.43375 325.43375 39283824 39283824 4.574458 4.574458 35000 172.83779 172.83779 -0.064828249 -0.064828249 334.49184 334.49184 45906745 45906745 4.0333944 4.0333944 Loop time of 0.807898 on 1 procs for 1000 steps with 4000 atoms Performance: 106.944 ns/day, 0.224 hours/ns, 1237.780 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34964 | 0.34964 | 0.34964 | 0.0 | 43.28 Neigh | 0.13927 | 0.13927 | 0.13927 | 0.0 | 17.24 Comm | 0.013657 | 0.013657 | 0.013657 | 0.0 | 1.69 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.28814 | 0.28814 | 0.28814 | 0.0 | 35.66 Other | | 0.01716 | | | 2.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 682 ave 682 max 682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1656 ave 1656 max 1656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1656 Ave neighs/atom = 0.414 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.728703779152, Press = 125.983246531874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.669 | 8.669 | 8.669 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 172.83779 172.83779 -0.064828249 -0.064828249 334.49184 334.49184 45906745 45906745 4.0333944 4.0333944 36000 172.63207 172.63207 -0.10807387 -0.10807387 334.17752 334.17752 53648666 53648666 3.4398235 3.4398235 Loop time of 0.78715 on 1 procs for 1000 steps with 4000 atoms Performance: 109.763 ns/day, 0.219 hours/ns, 1270.406 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38255 | 0.38255 | 0.38255 | 0.0 | 48.60 Neigh | 0.09728 | 0.09728 | 0.09728 | 0.0 | 12.36 Comm | 0.012446 | 0.012446 | 0.012446 | 0.0 | 1.58 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.27914 | 0.27914 | 0.27914 | 0.0 | 35.46 Other | | 0.01568 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 645 ave 645 max 645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1350 ave 1350 max 1350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1350 Ave neighs/atom = 0.3375 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.735824283987, Press = 122.051694571269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 172.63207 172.63207 -0.10807387 -0.10807387 334.17752 334.17752 53648666 53648666 3.4398235 3.4398235 37000 170.73617 170.73617 -0.062441805 -0.062441805 330.42149 330.42149 62688844 62688844 2.9113165 2.9113165 Loop time of 0.700378 on 1 procs for 1000 steps with 4000 atoms Performance: 123.362 ns/day, 0.195 hours/ns, 1427.801 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31823 | 0.31823 | 0.31823 | 0.0 | 45.44 Neigh | 0.097289 | 0.097289 | 0.097289 | 0.0 | 13.89 Comm | 0.012734 | 0.012734 | 0.012734 | 0.0 | 1.82 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.25642 | 0.25642 | 0.25642 | 0.0 | 36.61 Other | | 0.01566 | | | 2.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 611 ave 611 max 611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1172 Ave neighs/atom = 0.293 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.759772801066, Press = 118.348504930454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.256 | 9.256 | 9.256 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 170.73617 170.73617 -0.062441805 -0.062441805 330.42149 330.42149 62688844 62688844 2.9113165 2.9113165 38000 171.626 171.626 -0.010062838 -0.010062838 332.04161 332.04161 73241143 73241143 2.5120808 2.5120808 Loop time of 0.690934 on 1 procs for 1000 steps with 4000 atoms Performance: 125.048 ns/day, 0.192 hours/ns, 1447.316 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27563 | 0.27563 | 0.27563 | 0.0 | 39.89 Neigh | 0.09696 | 0.09696 | 0.09696 | 0.0 | 14.03 Comm | 0.011034 | 0.011034 | 0.011034 | 0.0 | 1.60 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.28042 | 0.28042 | 0.28042 | 0.0 | 40.59 Other | | 0.02686 | | | 3.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 560 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1006 ave 1006 max 1006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1006 Ave neighs/atom = 0.2515 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.77607467861, Press = 114.855339867245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.776 | 9.776 | 9.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 171.626 171.626 -0.010062838 -0.010062838 332.04161 332.04161 73241143 73241143 2.5120808 2.5120808 39000 172.7921 172.7921 -0.048364606 -0.048364606 334.37159 334.37159 85523502 85523502 2.1581366 2.1581366 Loop time of 0.705154 on 1 procs for 1000 steps with 4000 atoms Performance: 122.526 ns/day, 0.196 hours/ns, 1418.130 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29588 | 0.29588 | 0.29588 | 0.0 | 41.96 Neigh | 0.11578 | 0.11578 | 0.11578 | 0.0 | 16.42 Comm | 0.011812 | 0.011812 | 0.011812 | 0.0 | 1.68 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.26575 | 0.26575 | 0.26575 | 0.0 | 37.69 Other | | 0.01589 | | | 2.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826 ave 826 max 826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826 Ave neighs/atom = 0.2065 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 85523501.8288726 A^3 has become larger than 79482639.2486835 A^3. Aborting calculation. Total wall time: 0:03:21