# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.299560785293579*${_u_distance} variable latticeconst_converted equal 4.299560785293579*1 lattice fcc ${latticeconst_converted} lattice fcc 4.29956078529358 Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.9956 42.9956 42.9956) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000343084 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 # specify which KIM Model to use pair_style kim Morse_Shifted_Glyde_1970_Ne__MO_169434419764_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * Ne 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 11.5683 on 1 procs for 1000 steps with 4000 atoms Performance: 7.469 ns/day, 3.213 hours/ns, 86.443 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 | 11.028 | 11.028 | 11.028 | 0.0 | 95.33 Neigh | 0.34114 | 0.34114 | 0.34114 | 0.0 | 2.95 Comm | 0.046085 | 0.046085 | 0.046085 | 0.0 | 0.40 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.1366 | 0.1366 | 0.1366 | 0.0 | 1.18 Other | | 0.01606 | | | 0.14 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.008 | 7.008 | 7.008 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 161.08177 161.08177 -13.858639 -13.858639 338.43409 338.43409 116908.98 116908.98 4544.768 4544.768 2000 157.02544 157.02544 -14.410473 -14.410473 331.65441 331.65441 159021.92 159021.92 2393.0183 2393.0183 Loop time of 8.86312 on 1 procs for 1000 steps with 4000 atoms Performance: 9.748 ns/day, 2.462 hours/ns, 112.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3418 | 8.3418 | 8.3418 | 0.0 | 94.12 Neigh | 0.31957 | 0.31957 | 0.31957 | 0.0 | 3.61 Comm | 0.043227 | 0.043227 | 0.043227 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14229 | 0.14229 | 0.14229 | 0.0 | 1.61 Other | | 0.01622 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6447 ave 6447 max 6447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 442688 ave 442688 max 442688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442688 Ave neighs/atom = 110.672 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.01 | 7.01 | 7.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 157.02544 157.02544 -14.410473 -14.410473 331.65441 331.65441 159021.92 159021.92 2393.0183 2393.0183 3000 160.72179 160.72179 -13.178979 -13.178979 336.42282 336.42282 204394.28 204394.28 1511.1689 1511.1689 Loop time of 6.9647 on 1 procs for 1000 steps with 4000 atoms Performance: 12.405 ns/day, 1.935 hours/ns, 143.581 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4913 | 6.4913 | 6.4913 | 0.0 | 93.20 Neigh | 0.27409 | 0.27409 | 0.27409 | 0.0 | 3.94 Comm | 0.03918 | 0.03918 | 0.03918 | 0.0 | 0.56 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14396 | 0.14396 | 0.14396 | 0.0 | 2.07 Other | | 0.01614 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5795 ave 5795 max 5795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341894 ave 341894 max 341894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341894 Ave neighs/atom = 85.4735 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.014 | 7.014 | 7.014 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 160.72179 160.72179 -13.178979 -13.178979 336.42282 336.42282 204394.28 204394.28 1511.1689 1511.1689 4000 162.82576 162.82576 -9.8990955 -9.8990955 334.14795 334.14795 256082.25 256082.25 1101.7343 1101.7343 Loop time of 5.44418 on 1 procs for 1000 steps with 4000 atoms Performance: 15.870 ns/day, 1.512 hours/ns, 183.682 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0218 | 5.0218 | 5.0218 | 0.0 | 92.24 Neigh | 0.23009 | 0.23009 | 0.23009 | 0.0 | 4.23 Comm | 0.035548 | 0.035548 | 0.035548 | 0.0 | 0.65 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14134 | 0.14134 | 0.14134 | 0.0 | 2.60 Other | | 0.01538 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5288 ave 5288 max 5288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271332 ave 271332 max 271332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271332 Ave neighs/atom = 67.833 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.017 | 7.017 | 7.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 162.82576 162.82576 -9.8990955 -9.8990955 334.14795 334.14795 256082.25 256082.25 1101.7343 1101.7343 5000 163.23837 163.23837 -9.118926 -9.118926 333.43687 333.43687 315912.83 315912.83 791.00504 791.00504 Loop time of 4.31447 on 1 procs for 1000 steps with 4000 atoms Performance: 20.026 ns/day, 1.198 hours/ns, 231.778 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9402 | 3.9402 | 3.9402 | 0.0 | 91.32 Neigh | 0.19012 | 0.19012 | 0.19012 | 0.0 | 4.41 Comm | 0.031604 | 0.031604 | 0.031604 | 0.0 | 0.73 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13825 | 0.13825 | 0.13825 | 0.0 | 3.20 Other | | 0.0143 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832 ave 4832 max 4832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221084 ave 221084 max 221084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221084 Ave neighs/atom = 55.271 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.457266062049, Press = 803.648667860812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.021 | 7.021 | 7.021 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 163.23837 163.23837 -9.118926 -9.118926 333.43687 333.43687 315912.83 315912.83 791.00504 791.00504 6000 164.62115 164.62115 -7.6222899 -7.6222899 333.21661 333.21661 385088.96 385088.96 607.60034 607.60034 Loop time of 3.66412 on 1 procs for 1000 steps with 4000 atoms Performance: 23.580 ns/day, 1.018 hours/ns, 272.917 timesteps/s 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3222 | 3.3222 | 3.3222 | 0.0 | 90.67 Neigh | 0.15587 | 0.15587 | 0.15587 | 0.0 | 4.25 Comm | 0.029599 | 0.029599 | 0.029599 | 0.0 | 0.81 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14197 | 0.14197 | 0.14197 | 0.0 | 3.87 Other | | 0.01444 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181546 ave 181546 max 181546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181546 Ave neighs/atom = 45.3865 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.225907427463, Press = 701.349722018353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 164.62115 164.62115 -7.6222899 -7.6222899 333.21661 333.21661 385088.96 385088.96 607.60034 607.60034 7000 167.01498 167.01498 -6.0010655 -6.0010655 334.71127 334.71127 466091.59 466091.59 481.25266 481.25266 Loop time of 2.94042 on 1 procs for 1000 steps with 4000 atoms Performance: 29.384 ns/day, 0.817 hours/ns, 340.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6185 | 2.6185 | 2.6185 | 0.0 | 89.05 Neigh | 0.14544 | 0.14544 | 0.14544 | 0.0 | 4.95 Comm | 0.026419 | 0.026419 | 0.026419 | 0.0 | 0.90 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13677 | 0.13677 | 0.13677 | 0.0 | 4.65 Other | | 0.01327 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4030 ave 4030 max 4030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148960 ave 148960 max 148960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148960 Ave neighs/atom = 37.24 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.190943761657, Press = 625.133634359241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 167.01498 167.01498 -6.0010655 -6.0010655 334.71127 334.71127 466091.59 466091.59 481.25266 481.25266 8000 164.68861 164.68861 -5.1309345 -5.1309345 328.52743 328.52743 560387.61 560387.61 382.90439 382.90439 Loop time of 2.6005 on 1 procs for 1000 steps with 4000 atoms Performance: 33.224 ns/day, 0.722 hours/ns, 384.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.282 | 2.282 | 2.282 | 0.0 | 87.75 Neigh | 0.13926 | 0.13926 | 0.13926 | 0.0 | 5.35 Comm | 0.025162 | 0.025162 | 0.025162 | 0.0 | 0.97 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.14063 | 0.14063 | 0.14063 | 0.0 | 5.41 Other | | 0.01346 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3664 ave 3664 max 3664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123884 ave 123884 max 123884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123884 Ave neighs/atom = 30.971 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.178896895201, Press = 561.177594571101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.035 | 7.035 | 7.035 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 164.68861 164.68861 -5.1309345 -5.1309345 328.52743 328.52743 560387.61 560387.61 382.90439 382.90439 9000 165.67689 165.67689 -4.7487592 -4.7487592 329.69998 329.69998 671828.27 671828.27 306.77225 306.77225 Loop time of 2.08336 on 1 procs for 1000 steps with 4000 atoms Performance: 41.472 ns/day, 0.579 hours/ns, 479.995 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8027 | 1.8027 | 1.8027 | 0.0 | 86.53 Neigh | 0.11356 | 0.11356 | 0.11356 | 0.0 | 5.45 Comm | 0.022257 | 0.022257 | 0.022257 | 0.0 | 1.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13254 | 0.13254 | 0.13254 | 0.0 | 6.36 Other | | 0.01226 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3451 ave 3451 max 3451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103052 ave 103052 max 103052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103052 Ave neighs/atom = 25.763 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.278625450213, Press = 509.324072253589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 165.67689 165.67689 -4.7487592 -4.7487592 329.69998 329.69998 671828.27 671828.27 306.77225 306.77225 10000 165.01581 165.01581 -4.2419351 -4.2419351 327.44059 327.44059 802097.24 802097.24 247.2208 247.2208 Loop time of 1.93556 on 1 procs for 1000 steps with 4000 atoms Performance: 44.638 ns/day, 0.538 hours/ns, 516.646 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6465 | 1.6465 | 1.6465 | 0.0 | 85.07 Neigh | 0.11558 | 0.11558 | 0.11558 | 0.0 | 5.97 Comm | 0.022174 | 0.022174 | 0.022174 | 0.0 | 1.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1384 | 0.1384 | 0.1384 | 0.0 | 7.15 Other | | 0.01289 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3195 ave 3195 max 3195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86804 ave 86804 max 86804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86804 Ave neighs/atom = 21.701 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.291638488727, Press = 464.871770232337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.048 | 7.048 | 7.048 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 165.01581 165.01581 -4.2419351 -4.2419351 327.44059 327.44059 802097.24 802097.24 247.2208 247.2208 11000 166.98284 166.98284 -3.0156553 -3.0156553 328.87362 328.87362 954691.96 954691.96 208.13712 208.13712 Loop time of 1.62638 on 1 procs for 1000 steps with 4000 atoms Performance: 53.124 ns/day, 0.452 hours/ns, 614.862 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3536 | 1.3536 | 1.3536 | 0.0 | 83.23 Neigh | 0.10481 | 0.10481 | 0.10481 | 0.0 | 6.44 Comm | 0.020426 | 0.020426 | 0.020426 | 0.0 | 1.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13543 | 0.13543 | 0.13543 | 0.0 | 8.33 Other | | 0.01207 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72560 ave 72560 max 72560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72560 Ave neighs/atom = 18.14 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.120165533943, Press = 426.698807507405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 166.98284 166.98284 -3.0156553 -3.0156553 328.87362 328.87362 954691.96 954691.96 208.13712 208.13712 12000 166.8211 166.8211 -2.5395363 -2.5395363 327.63964 327.63964 1134809.2 1134809.2 173.85731 173.85731 Loop time of 1.46685 on 1 procs for 1000 steps with 4000 atoms Performance: 58.902 ns/day, 0.407 hours/ns, 681.735 timesteps/s 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1959 | 1.1959 | 1.1959 | 0.0 | 81.53 Neigh | 0.10119 | 0.10119 | 0.10119 | 0.0 | 6.90 Comm | 0.019726 | 0.019726 | 0.019726 | 0.0 | 1.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1378 | 0.1378 | 0.1378 | 0.0 | 9.39 Other | | 0.01223 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2765 ave 2765 max 2765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60914 ave 60914 max 60914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60914 Ave neighs/atom = 15.2285 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.200391821948, Press = 393.852188376926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.062 | 7.062 | 7.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 166.8211 166.8211 -2.5395363 -2.5395363 327.63964 327.63964 1134809.2 1134809.2 173.85731 173.85731 13000 165.97401 165.97401 -2.5083893 -2.5083893 325.94063 325.94063 1345113.9 1345113.9 141.15217 141.15217 Loop time of 1.30346 on 1 procs for 1000 steps with 4000 atoms Performance: 66.285 ns/day, 0.362 hours/ns, 767.191 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0362 | 1.0362 | 1.0362 | 0.0 | 79.50 Neigh | 0.098763 | 0.098763 | 0.098763 | 0.0 | 7.58 Comm | 0.01872 | 0.01872 | 0.01872 | 0.0 | 1.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13772 | 0.13772 | 0.13772 | 0.0 | 10.57 Other | | 0.01198 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2558 ave 2558 max 2558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51308 ave 51308 max 51308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51308 Ave neighs/atom = 12.827 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.238118565623, Press = 364.929210627012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.07 | 7.07 | 7.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 165.97401 165.97401 -2.5083893 -2.5083893 325.94063 325.94063 1345113.9 1345113.9 141.15217 141.15217 14000 167.7477 167.7477 -1.7116401 -1.7116401 327.83058 327.83058 1591930.6 1591930.6 121.15596 121.15596 Loop time of 1.18452 on 1 procs for 1000 steps with 4000 atoms Performance: 72.941 ns/day, 0.329 hours/ns, 844.225 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92641 | 0.92641 | 0.92641 | 0.0 | 78.21 Neigh | 0.088424 | 0.088424 | 0.088424 | 0.0 | 7.46 Comm | 0.018098 | 0.018098 | 0.018098 | 0.0 | 1.53 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13946 | 0.13946 | 0.13946 | 0.0 | 11.77 Other | | 0.0121 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2421 ave 2421 max 2421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43484 ave 43484 max 43484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43484 Ave neighs/atom = 10.871 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.137750405647, Press = 339.495761372765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.088 | 7.088 | 7.088 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 167.7477 167.7477 -1.7116401 -1.7116401 327.83058 327.83058 1591930.6 1591930.6 121.15596 121.15596 15000 170.70432 170.70432 -1.6122195 -1.6122195 333.35803 333.35803 1880957.2 1880957.2 102.73878 102.73878 Loop time of 1.07937 on 1 procs for 1000 steps with 4000 atoms Performance: 80.047 ns/day, 0.300 hours/ns, 926.465 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8281 | 0.8281 | 0.8281 | 0.0 | 76.72 Neigh | 0.079813 | 0.079813 | 0.079813 | 0.0 | 7.39 Comm | 0.017451 | 0.017451 | 0.017451 | 0.0 | 1.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14181 | 0.14181 | 0.14181 | 0.0 | 13.14 Other | | 0.01217 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2265 ave 2265 max 2265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36936 ave 36936 max 36936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36936 Ave neighs/atom = 9.234 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.044945206939, Press = 316.927862520606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.098 | 7.098 | 7.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 170.70432 170.70432 -1.6122195 -1.6122195 333.35803 333.35803 1880957.2 1880957.2 102.73878 102.73878 16000 172.37757 172.37757 -1.1083128 -1.1083128 335.6202 335.6202 2221110.2 2221110.2 87.575823 87.575823 Loop time of 0.933783 on 1 procs for 1000 steps with 4000 atoms Performance: 92.527 ns/day, 0.259 hours/ns, 1070.913 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69883 | 0.69883 | 0.69883 | 0.0 | 74.84 Neigh | 0.06948 | 0.06948 | 0.06948 | 0.0 | 7.44 Comm | 0.016157 | 0.016157 | 0.016157 | 0.0 | 1.73 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.1376 | 0.1376 | 0.1376 | 0.0 | 14.74 Other | | 0.01169 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2093 ave 2093 max 2093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31220 ave 31220 max 31220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31220 Ave neighs/atom = 7.805 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.145820529397, Press = 296.864319184043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.108 | 7.108 | 7.108 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 172.37757 172.37757 -1.1083128 -1.1083128 335.6202 335.6202 2221110.2 2221110.2 87.575823 87.575823 17000 172.17493 172.17493 -1.5627951 -1.5627951 336.10742 336.10742 2619722 2619722 72.450313 72.450313 Loop time of 0.840074 on 1 procs for 1000 steps with 4000 atoms Performance: 102.848 ns/day, 0.233 hours/ns, 1190.372 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61685 | 0.61685 | 0.61685 | 0.0 | 73.43 Neigh | 0.060951 | 0.060951 | 0.060951 | 0.0 | 7.26 Comm | 0.01523 | 0.01523 | 0.01523 | 0.0 | 1.81 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13583 | 0.13583 | 0.13583 | 0.0 | 16.17 Other | | 0.01118 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1995 ave 1995 max 1995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26378 ave 26378 max 26378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26378 Ave neighs/atom = 6.5945 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.145378208873, Press = 278.877947842813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.132 | 7.132 | 7.132 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 172.17493 172.17493 -1.5627951 -1.5627951 336.10742 336.10742 2619722 2619722 72.450313 72.450313 18000 169.90609 169.90609 -1.3765968 -1.3765968 331.35798 331.35798 3084588.4 3084588.4 60.182891 60.182891 Loop time of 0.774389 on 1 procs for 1000 steps with 4000 atoms Performance: 111.572 ns/day, 0.215 hours/ns, 1291.341 timesteps/s 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55279 | 0.55279 | 0.55279 | 0.0 | 71.38 Neigh | 0.058067 | 0.058067 | 0.058067 | 0.0 | 7.50 Comm | 0.014974 | 0.014974 | 0.014974 | 0.0 | 1.93 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13717 | 0.13717 | 0.13717 | 0.0 | 17.71 Other | | 0.01136 | | | 1.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1879 ave 1879 max 1879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22534 ave 22534 max 22534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22534 Ave neighs/atom = 5.6335 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.055399455481, Press = 262.657167515753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.145 | 7.145 | 7.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 169.90609 169.90609 -1.3765968 -1.3765968 331.35798 331.35798 3084588.4 3084588.4 60.182891 60.182891 19000 170.24022 170.24022 -1.0081998 -1.0081998 331.29168 331.29168 3629789.1 3629789.1 51.422433 51.422433 Loop time of 0.690435 on 1 procs for 1000 steps with 4000 atoms Performance: 125.139 ns/day, 0.192 hours/ns, 1448.362 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48282 | 0.48282 | 0.48282 | 0.0 | 69.93 Neigh | 0.048586 | 0.048586 | 0.048586 | 0.0 | 7.04 Comm | 0.013876 | 0.013876 | 0.013876 | 0.0 | 2.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13421 | 0.13421 | 0.13421 | 0.0 | 19.44 Other | | 0.01091 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1788 ave 1788 max 1788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19030 ave 19030 max 19030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19030 Ave neighs/atom = 4.7575 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.946136428203, Press = 248.020769963278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.173 | 7.173 | 7.173 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 170.24022 170.24022 -1.0081998 -1.0081998 331.29168 331.29168 3629789.1 3629789.1 51.422433 51.422433 20000 171.24806 171.24806 -0.91206174 -0.91206174 333.05542 333.05542 4267038.5 4267038.5 43.772266 43.772266 Loop time of 0.698343 on 1 procs for 1000 steps with 4000 atoms Performance: 123.721 ns/day, 0.194 hours/ns, 1431.961 timesteps/s 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47973 | 0.47973 | 0.47973 | 0.0 | 68.69 Neigh | 0.049489 | 0.049489 | 0.049489 | 0.0 | 7.09 Comm | 0.014168 | 0.014168 | 0.014168 | 0.0 | 2.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14299 | 0.14299 | 0.14299 | 0.0 | 20.48 Other | | 0.01194 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1680 ave 1680 max 1680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16260 ave 16260 max 16260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16260 Ave neighs/atom = 4.065 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.844814096509, Press = 234.74256273141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.188 | 7.188 | 7.188 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 171.24806 171.24806 -0.91206174 -0.91206174 333.05542 333.05542 4267038.5 4267038.5 43.772266 43.772266 21000 171.91928 171.91928 -0.79509122 -0.79509122 334.12766 334.12766 5013641.9 5013641.9 37.265926 37.265926 Loop time of 0.590176 on 1 procs for 1000 steps with 4000 atoms Performance: 146.397 ns/day, 0.164 hours/ns, 1694.410 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39354 | 0.39354 | 0.39354 | 0.0 | 66.68 Neigh | 0.040897 | 0.040897 | 0.040897 | 0.0 | 6.93 Comm | 0.012564 | 0.012564 | 0.012564 | 0.0 | 2.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.13267 | 0.13267 | 0.13267 | 0.0 | 22.48 Other | | 0.01047 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13874 ave 13874 max 13874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13874 Ave neighs/atom = 3.4685 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.774993962163, Press = 222.671151819814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.221 | 7.221 | 7.221 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 171.91928 171.91928 -0.79509122 -0.79509122 334.12766 334.12766 5013641.9 5013641.9 37.265926 37.265926 22000 171.43231 171.43231 -0.63130112 -0.63130112 332.86872 332.86872 5890975 5890975 31.561772 31.561772 Loop time of 0.610276 on 1 procs for 1000 steps with 4000 atoms Performance: 141.575 ns/day, 0.170 hours/ns, 1638.603 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4005 | 0.4005 | 0.4005 | 0.0 | 65.63 Neigh | 0.043266 | 0.043266 | 0.043266 | 0.0 | 7.09 Comm | 0.013122 | 0.013122 | 0.013122 | 0.0 | 2.15 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.14194 | 0.14194 | 0.14194 | 0.0 | 23.26 Other | | 0.0114 | | | 1.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1572 ave 1572 max 1572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12054 ave 12054 max 12054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12054 Ave neighs/atom = 3.0135 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.809669992473, Press = 211.665643488362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.258 | 7.258 | 7.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 171.43231 171.43231 -0.63130112 -0.63130112 332.86872 332.86872 5890975 5890975 31.561772 31.561772 23000 173.97567 173.97567 -0.51863695 -0.51863695 337.57107 337.57107 6915002.1 6915002.1 27.291416 27.291416 Loop time of 0.57289 on 1 procs for 1000 steps with 4000 atoms Performance: 150.814 ns/day, 0.159 hours/ns, 1745.536 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36357 | 0.36357 | 0.36357 | 0.0 | 63.46 Neigh | 0.043827 | 0.043827 | 0.043827 | 0.0 | 7.65 Comm | 0.013158 | 0.013158 | 0.013158 | 0.0 | 2.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.1409 | 0.1409 | 0.1409 | 0.0 | 24.60 Other | | 0.0114 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1521 ave 1521 max 1521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10066 ave 10066 max 10066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10066 Ave neighs/atom = 2.5165 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.765089552015, Press = 201.583463980844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 173.97567 173.97567 -0.51863695 -0.51863695 337.57107 337.57107 6915002.1 6915002.1 27.291416 27.291416 24000 174.21879 174.21879 -0.47851276 -0.47851276 337.96378 337.96378 8115207.2 8115207.2 23.139024 23.139024 Loop time of 0.55358 on 1 procs for 1000 steps with 4000 atoms Performance: 156.075 ns/day, 0.154 hours/ns, 1806.424 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34364 | 0.34364 | 0.34364 | 0.0 | 62.08 Neigh | 0.043152 | 0.043152 | 0.043152 | 0.0 | 7.80 Comm | 0.012532 | 0.012532 | 0.012532 | 0.0 | 2.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.14294 | 0.14294 | 0.14294 | 0.0 | 25.82 Other | | 0.01129 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1444 ave 1444 max 1444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8822 ave 8822 max 8822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8822 Ave neighs/atom = 2.2055 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.768566924041, Press = 192.33099029934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.342 | 7.342 | 7.342 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 174.21879 174.21879 -0.47851276 -0.47851276 337.96378 337.96378 8115207.2 8115207.2 23.139024 23.139024 25000 169.62565 169.62565 -0.41842612 -0.41842612 328.9618 328.9618 9517670.7 9517670.7 19.177721 19.177721 Loop time of 0.518113 on 1 procs for 1000 steps with 4000 atoms Performance: 166.759 ns/day, 0.144 hours/ns, 1930.081 timesteps/s 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31182 | 0.31182 | 0.31182 | 0.0 | 60.18 Neigh | 0.043641 | 0.043641 | 0.043641 | 0.0 | 8.42 Comm | 0.012243 | 0.012243 | 0.012243 | 0.0 | 2.36 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.13952 | 0.13952 | 0.13952 | 0.0 | 26.93 Other | | 0.01082 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7512 ave 7512 max 7512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7512 Ave neighs/atom = 1.878 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.770385167851, Press = 183.812814465772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.391 | 7.391 | 7.391 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 169.62565 169.62565 -0.41842612 -0.41842612 328.9618 328.9618 9517670.7 9517670.7 19.177721 19.177721 26000 172.93693 172.93693 -0.32353963 -0.32353963 335.18412 335.18412 11153182 11153182 16.667295 16.667295 Loop time of 0.577418 on 1 procs for 1000 steps with 4000 atoms Performance: 149.632 ns/day, 0.160 hours/ns, 1731.847 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34457 | 0.34457 | 0.34457 | 0.0 | 59.67 Neigh | 0.049314 | 0.049314 | 0.049314 | 0.0 | 8.54 Comm | 0.013081 | 0.013081 | 0.013081 | 0.0 | 2.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.15779 | 0.15779 | 0.15779 | 0.0 | 27.33 Other | | 0.01263 | | | 2.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1231 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6194 ave 6194 max 6194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6194 Ave neighs/atom = 1.5485 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.737760770373, Press = 175.951859441204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.472 | 7.472 | 7.472 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 172.93693 172.93693 -0.32353963 -0.32353963 335.18412 335.18412 11153182 11153182 16.667295 16.667295 27000 170.95912 170.95912 -0.29541407 -0.29541407 331.30351 331.30351 13072011 13072011 14.033651 14.033651 Loop time of 0.499245 on 1 procs for 1000 steps with 4000 atoms Performance: 173.061 ns/day, 0.139 hours/ns, 2003.024 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28546 | 0.28546 | 0.28546 | 0.0 | 57.18 Neigh | 0.045621 | 0.045621 | 0.045621 | 0.0 | 9.14 Comm | 0.011598 | 0.011598 | 0.011598 | 0.0 | 2.32 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.14547 | 0.14547 | 0.14547 | 0.0 | 29.14 Other | | 0.01106 | | | 2.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1173 ave 1173 max 1173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5320 Ave neighs/atom = 1.33 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.754378078951, Press = 168.685218205135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.531 | 7.531 | 7.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 170.95912 170.95912 -0.29541407 -0.29541407 331.30351 331.30351 13072011 13072011 14.033651 14.033651 28000 170.59612 170.59612 -0.25211465 -0.25211465 330.51749 330.51749 15316529 15316529 11.992437 11.992437 Loop time of 0.480584 on 1 procs for 1000 steps with 4000 atoms Performance: 179.781 ns/day, 0.133 hours/ns, 2080.801 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26987 | 0.26987 | 0.26987 | 0.0 | 56.15 Neigh | 0.043457 | 0.043457 | 0.043457 | 0.0 | 9.04 Comm | 0.010893 | 0.010893 | 0.010893 | 0.0 | 2.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.14519 | 0.14519 | 0.14519 | 0.0 | 30.21 Other | | 0.01114 | | | 2.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1075 ave 1075 max 1075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4644 ave 4644 max 4644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4644 Ave neighs/atom = 1.161 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.78911976992, Press = 161.950289569889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.595 | 7.595 | 7.595 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 170.59612 170.59612 -0.25211465 -0.25211465 330.51749 330.51749 15316529 15316529 11.992437 11.992437 29000 171.0214 171.0214 -0.095128749 -0.095128749 331.03653 331.03653 17930797 17930797 10.257135 10.257135 Loop time of 0.421643 on 1 procs for 1000 steps with 4000 atoms Performance: 204.913 ns/day, 0.117 hours/ns, 2371.675 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22847 | 0.22847 | 0.22847 | 0.0 | 54.19 Neigh | 0.039915 | 0.039915 | 0.039915 | 0.0 | 9.47 Comm | 0.0095694 | 0.0095694 | 0.0095694 | 0.0 | 2.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.13372 | 0.13372 | 0.13372 | 0.0 | 31.71 Other | | 0.009928 | | | 2.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1019 ave 1019 max 1019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3884 ave 3884 max 3884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3884 Ave neighs/atom = 0.971 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.762812242684, Press = 155.692231556966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.701 | 7.701 | 7.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 171.0214 171.0214 -0.095128749 -0.095128749 331.03653 331.03653 17930797 17930797 10.257135 10.257135 30000 170.79659 170.79659 -0.15349651 -0.15349651 330.71453 330.71453 20982484 20982484 8.7277511 8.7277511 Loop time of 0.40971 on 1 procs for 1000 steps with 4000 atoms Performance: 210.881 ns/day, 0.114 hours/ns, 2440.751 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21564 | 0.21564 | 0.21564 | 0.0 | 52.63 Neigh | 0.041778 | 0.041778 | 0.041778 | 0.0 | 10.20 Comm | 0.0090928 | 0.0090928 | 0.0090928 | 0.0 | 2.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.13368 | 0.13368 | 0.13368 | 0.0 | 32.63 Other | | 0.009489 | | | 2.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 935 ave 935 max 935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3388 Ave neighs/atom = 0.847 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.71897409952, Press = 149.867307179891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.819 | 7.819 | 7.819 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 170.79659 170.79659 -0.15349651 -0.15349651 330.71453 330.71453 20982484 20982484 8.7277511 8.7277511 31000 171.54864 171.54864 -0.035269955 -0.035269955 331.94071 331.94071 24553688 24553688 7.5459042 7.5459042 Loop time of 0.452319 on 1 procs for 1000 steps with 4000 atoms Performance: 191.016 ns/day, 0.126 hours/ns, 2210.830 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23544 | 0.23544 | 0.23544 | 0.0 | 52.05 Neigh | 0.048829 | 0.048829 | 0.048829 | 0.0 | 10.80 Comm | 0.0099568 | 0.0099568 | 0.0099568 | 0.0 | 2.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.14716 | 0.14716 | 0.14716 | 0.0 | 32.54 Other | | 0.0109 | | | 2.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 899 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2878 ave 2878 max 2878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2878 Ave neighs/atom = 0.7195 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.73352355587, Press = 144.436998720832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.949 | 7.949 | 7.949 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 171.54864 171.54864 -0.035269955 -0.035269955 331.94071 331.94071 24553688 24553688 7.5459042 7.5459042 32000 172.52111 172.52111 -0.15629912 -0.15629912 334.05615 334.05615 28728389 28728389 6.431014 6.431014 Loop time of 0.364173 on 1 procs for 1000 steps with 4000 atoms Performance: 237.250 ns/day, 0.101 hours/ns, 2745.948 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17903 | 0.17903 | 0.17903 | 0.0 | 49.16 Neigh | 0.042028 | 0.042028 | 0.042028 | 0.0 | 11.54 Comm | 0.0080204 | 0.0080204 | 0.0080204 | 0.0 | 2.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.12652 | 0.12652 | 0.12652 | 0.0 | 34.74 Other | | 0.008542 | | | 2.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2442 ave 2442 max 2442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2442 Ave neighs/atom = 0.6105 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.755970895474, Press = 139.363822297911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.091 | 8.091 | 8.091 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 172.52111 172.52111 -0.15629912 -0.15629912 334.05615 334.05615 28728389 28728389 6.431014 6.431014 33000 172.4081 172.4081 -0.023232354 -0.023232354 333.58011 333.58011 33607250 33607250 5.4974645 5.4974645 Loop time of 0.420893 on 1 procs for 1000 steps with 4000 atoms Performance: 205.278 ns/day, 0.117 hours/ns, 2375.901 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20465 | 0.20465 | 0.20465 | 0.0 | 48.62 Neigh | 0.052678 | 0.052678 | 0.052678 | 0.0 | 12.52 Comm | 0.0091643 | 0.0091643 | 0.0091643 | 0.0 | 2.18 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.01 Modify | 0.14411 | 0.14411 | 0.14411 | 0.0 | 34.24 Other | | 0.01027 | | | 2.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2016 ave 2016 max 2016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2016 Ave neighs/atom = 0.504 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.782386372189, Press = 134.615902830974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.248 | 8.248 | 8.248 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 172.4081 172.4081 -0.023232354 -0.023232354 333.58011 333.58011 33607250 33607250 5.4974645 5.4974645 34000 168.11078 168.11078 -0.10960608 -0.10960608 325.43375 325.43375 39283824 39283824 4.574458 4.574458 Loop time of 0.390121 on 1 procs for 1000 steps with 4000 atoms Performance: 221.470 ns/day, 0.108 hours/ns, 2563.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18467 | 0.18467 | 0.18467 | 0.0 | 47.34 Neigh | 0.049086 | 0.049086 | 0.049086 | 0.0 | 12.58 Comm | 0.0084689 | 0.0084689 | 0.0084689 | 0.0 | 2.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.13791 | 0.13791 | 0.13791 | 0.0 | 35.35 Other | | 0.009959 | | | 2.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 747 ave 747 max 747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1814 ave 1814 max 1814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1814 Ave neighs/atom = 0.4535 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.748205733205, Press = 130.163635367816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.419 | 8.419 | 8.419 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 168.11078 168.11078 -0.10960608 -0.10960608 325.43375 325.43375 39283824 39283824 4.574458 4.574458 35000 172.83779 172.83779 -0.064828249 -0.064828249 334.49184 334.49184 45906745 45906745 4.0333944 4.0333944 Loop time of 0.380024 on 1 procs for 1000 steps with 4000 atoms Performance: 227.354 ns/day, 0.106 hours/ns, 2631.413 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17838 | 0.17838 | 0.17838 | 0.0 | 46.94 Neigh | 0.047359 | 0.047359 | 0.047359 | 0.0 | 12.46 Comm | 0.0079541 | 0.0079541 | 0.0079541 | 0.0 | 2.09 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.01 Modify | 0.13662 | 0.13662 | 0.13662 | 0.0 | 35.95 Other | | 0.009681 | | | 2.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 682 ave 682 max 682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1656 ave 1656 max 1656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1656 Ave neighs/atom = 0.414 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.728703779152, Press = 125.983246531874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.669 | 8.669 | 8.669 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 172.83779 172.83779 -0.064828249 -0.064828249 334.49184 334.49184 45906745 45906745 4.0333944 4.0333944 36000 172.63207 172.63207 -0.10807387 -0.10807387 334.17752 334.17752 53648666 53648666 3.4398235 3.4398235 Loop time of 0.361274 on 1 procs for 1000 steps with 4000 atoms Performance: 239.154 ns/day, 0.100 hours/ns, 2767.982 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16361 | 0.16361 | 0.16361 | 0.0 | 45.29 Neigh | 0.047957 | 0.047957 | 0.047957 | 0.0 | 13.27 Comm | 0.0073676 | 0.0073676 | 0.0073676 | 0.0 | 2.04 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.13304 | 0.13304 | 0.13304 | 0.0 | 36.83 Other | | 0.009275 | | | 2.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 645 ave 645 max 645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1350 ave 1350 max 1350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1350 Ave neighs/atom = 0.3375 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.735824283987, Press = 122.051694571269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 172.63207 172.63207 -0.10807387 -0.10807387 334.17752 334.17752 53648666 53648666 3.4398235 3.4398235 37000 170.73617 170.73617 -0.062441805 -0.062441805 330.42149 330.42149 62688844 62688844 2.9113165 2.9113165 Loop time of 0.393481 on 1 procs for 1000 steps with 4000 atoms Performance: 219.579 ns/day, 0.109 hours/ns, 2541.419 timesteps/s 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17317 | 0.17317 | 0.17317 | 0.0 | 44.01 Neigh | 0.059184 | 0.059184 | 0.059184 | 0.0 | 15.04 Comm | 0.0078912 | 0.0078912 | 0.0078912 | 0.0 | 2.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.14283 | 0.14283 | 0.14283 | 0.0 | 36.30 Other | | 0.01038 | | | 2.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 611 ave 611 max 611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1172 Ave neighs/atom = 0.293 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.759772801066, Press = 118.348504930454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.256 | 9.256 | 9.256 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 170.73617 170.73617 -0.062441805 -0.062441805 330.42149 330.42149 62688844 62688844 2.9113165 2.9113165 38000 171.626 171.626 -0.010062838 -0.010062838 332.04161 332.04161 73241143 73241143 2.5120808 2.5120808 Loop time of 0.322506 on 1 procs for 1000 steps with 4000 atoms Performance: 267.902 ns/day, 0.090 hours/ns, 3100.716 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13437 | 0.13437 | 0.13437 | 0.0 | 41.66 Neigh | 0.051476 | 0.051476 | 0.051476 | 0.0 | 15.96 Comm | 0.0063529 | 0.0063529 | 0.0063529 | 0.0 | 1.97 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.12221 | 0.12221 | 0.12221 | 0.0 | 37.89 Other | | 0.008071 | | | 2.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 560 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1006 ave 1006 max 1006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1006 Ave neighs/atom = 0.2515 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.77607467861, Press = 114.855339867245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.776 | 9.776 | 9.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 171.626 171.626 -0.010062838 -0.010062838 332.04161 332.04161 73241143 73241143 2.5120808 2.5120808 39000 172.7921 172.7921 -0.048364606 -0.048364606 334.37159 334.37159 85523502 85523502 2.1581366 2.1581366 Loop time of 0.34368 on 1 procs for 1000 steps with 4000 atoms Performance: 251.397 ns/day, 0.095 hours/ns, 2909.684 timesteps/s 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14004 | 0.14004 | 0.14004 | 0.0 | 40.75 Neigh | 0.059584 | 0.059584 | 0.059584 | 0.0 | 17.34 Comm | 0.0064435 | 0.0064435 | 0.0064435 | 0.0 | 1.87 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.12898 | 0.12898 | 0.12898 | 0.0 | 37.53 Other | | 0.008584 | | | 2.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826 ave 826 max 826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826 Ave neighs/atom = 0.2065 Neighbor list builds = 46 Dangerous builds = 0 if "${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: 0:01:09