# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.158251941204071*${_u_distance} variable latticeconst_converted equal 3.158251941204071*1 lattice bcc ${latticeconst_converted} lattice bcc 3.15825194120407 Lattice spacing in x,y,z = 3.15825 3.15825 3.15825 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.5825 31.5825 31.5825) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000657082 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 kim_interactions Mo #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Mo__MO_228581001644_004 pair_coeff * * Mo #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31502.1587150471 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31502.1587150471/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31502.1587150471/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31502.1587150471/(1*1*${_u_distance}) variable V0_metal equal 31502.1587150471/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31502.1587150471*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31502.1587150471 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12684.416 -12684.416 -12760.163 -12760.163 293.15 293.15 31502.159 31502.159 2568.3735 2568.3735 1000 -12608.553 -12608.553 -12686.516 -12686.516 301.7269 301.7269 31629.371 31629.371 2828.7918 2828.7918 Loop time of 10.7284 on 1 procs for 1000 steps with 2000 atoms Performance: 8.053 ns/day, 2.980 hours/ns, 93.210 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.446 | 10.446 | 10.446 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084886 | 0.084886 | 0.084886 | 0.0 | 0.79 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.18052 | 0.18052 | 0.18052 | 0.0 | 1.68 Other | | 0.01704 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12608.553 -12608.553 -12686.516 -12686.516 301.7269 301.7269 31629.371 31629.371 2828.7918 2828.7918 2000 -12606.329 -12606.329 -12682.25 -12682.25 293.81882 293.81882 31660.062 31660.062 1028.6193 1028.6193 Loop time of 11.1908 on 1 procs for 1000 steps with 2000 atoms Performance: 7.721 ns/day, 3.109 hours/ns, 89.359 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.904 | 10.904 | 10.904 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049541 | 0.049541 | 0.049541 | 0.0 | 0.44 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.19542 | 0.19542 | 0.19542 | 0.0 | 1.75 Other | | 0.04207 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334998 ave 334998 max 334998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334998 Ave neighs/atom = 167.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12606.329 -12606.329 -12682.25 -12682.25 293.81882 293.81882 31660.062 31660.062 1028.6193 1028.6193 3000 -12610.896 -12610.896 -12684.718 -12684.718 285.69802 285.69802 31675.305 31675.305 -1330.3871 -1330.3871 Loop time of 10.3417 on 1 procs for 1000 steps with 2000 atoms Performance: 8.355 ns/day, 2.873 hours/ns, 96.696 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.082 | 10.082 | 10.082 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073026 | 0.073026 | 0.073026 | 0.0 | 0.71 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.16895 | 0.16895 | 0.16895 | 0.0 | 1.63 Other | | 0.01732 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334520 ave 334520 max 334520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334520 Ave neighs/atom = 167.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12610.896 -12610.896 -12684.718 -12684.718 285.69802 285.69802 31675.305 31675.305 -1330.3871 -1330.3871 4000 -12605.555 -12605.555 -12683.004 -12683.004 299.73487 299.73487 31674.622 31674.622 -800.85563 -800.85563 Loop time of 9.22969 on 1 procs for 1000 steps with 2000 atoms Performance: 9.361 ns/day, 2.564 hours/ns, 108.346 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.992 | 8.992 | 8.992 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080729 | 0.080729 | 0.080729 | 0.0 | 0.87 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.12721 | 0.12721 | 0.12721 | 0.0 | 1.38 Other | | 0.02966 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335520 ave 335520 max 335520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335520 Ave neighs/atom = 167.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12605.555 -12605.555 -12683.004 -12683.004 299.73487 299.73487 31674.622 31674.622 -800.85563 -800.85563 5000 -12610.189 -12610.189 -12684.937 -12684.937 289.28418 289.28418 31689.026 31689.026 -2298.8107 -2298.8107 Loop time of 12.2756 on 1 procs for 1000 steps with 2000 atoms Performance: 7.038 ns/day, 3.410 hours/ns, 81.462 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.997 | 11.997 | 11.997 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075438 | 0.075438 | 0.075438 | 0.0 | 0.61 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.18657 | 0.18657 | 0.18657 | 0.0 | 1.52 Other | | 0.01698 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335428 ave 335428 max 335428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335428 Ave neighs/atom = 167.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 287.661206090503, Press = 308.434894769031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12610.189 -12610.189 -12684.937 -12684.937 289.28418 289.28418 31689.026 31689.026 -2298.8107 -2298.8107 6000 -12610.933 -12610.933 -12683.982 -12683.982 282.70712 282.70712 31707.592 31707.592 -3923.7038 -3923.7038 Loop time of 10.7158 on 1 procs for 1000 steps with 2000 atoms Performance: 8.063 ns/day, 2.977 hours/ns, 93.320 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.465 | 10.465 | 10.465 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049697 | 0.049697 | 0.049697 | 0.0 | 0.46 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18349 | 0.18349 | 0.18349 | 0.0 | 1.71 Other | | 0.01797 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335070 ave 335070 max 335070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335070 Ave neighs/atom = 167.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.520081397116, Press = 21.4037664335455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12610.933 -12610.933 -12683.982 -12683.982 282.70712 282.70712 31707.592 31707.592 -3923.7038 -3923.7038 7000 -12607.538 -12607.538 -12683.691 -12683.691 294.72158 294.72158 31701.803 31701.803 -3156.417 -3156.417 Loop time of 11.6062 on 1 procs for 1000 steps with 2000 atoms Performance: 7.444 ns/day, 3.224 hours/ns, 86.161 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.342 | 11.342 | 11.342 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060003 | 0.060003 | 0.060003 | 0.0 | 0.52 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18764 | 0.18764 | 0.18764 | 0.0 | 1.62 Other | | 0.01688 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335064 ave 335064 max 335064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335064 Ave neighs/atom = 167.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.308440878832, Press = -6.0334148540788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12607.538 -12607.538 -12683.691 -12683.691 294.72158 294.72158 31701.803 31701.803 -3156.417 -3156.417 8000 -12611.442 -12611.442 -12685.344 -12685.344 286.01001 286.01001 31677.378 31677.378 -1703.5137 -1703.5137 Loop time of 9.9816 on 1 procs for 1000 steps with 2000 atoms Performance: 8.656 ns/day, 2.773 hours/ns, 100.184 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7251 | 9.7251 | 9.7251 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049693 | 0.049693 | 0.049693 | 0.0 | 0.50 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18912 | 0.18912 | 0.18912 | 0.0 | 1.89 Other | | 0.01768 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335000 ave 335000 max 335000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335000 Ave neighs/atom = 167.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.60964553068, Press = -11.1966653372974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12611.442 -12611.442 -12685.344 -12685.344 286.01001 286.01001 31677.378 31677.378 -1703.5137 -1703.5137 9000 -12607.186 -12607.186 -12681.751 -12681.751 288.57503 288.57503 31669.692 31669.692 -401.29329 -401.29329 Loop time of 10.2782 on 1 procs for 1000 steps with 2000 atoms Performance: 8.406 ns/day, 2.855 hours/ns, 97.293 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.032 | 10.032 | 10.032 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066759 | 0.066759 | 0.066759 | 0.0 | 0.65 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16042 | 0.16042 | 0.16042 | 0.0 | 1.56 Other | | 0.01894 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335660 ave 335660 max 335660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335660 Ave neighs/atom = 167.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.636368186816, Press = -7.86245883399578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12607.186 -12607.186 -12681.751 -12681.751 288.57503 288.57503 31669.692 31669.692 -401.29329 -401.29329 10000 -12607.963 -12607.963 -12683.219 -12683.219 291.24884 291.24884 31645.622 31645.622 1725.3673 1725.3673 Loop time of 9.9801 on 1 procs for 1000 steps with 2000 atoms Performance: 8.657 ns/day, 2.772 hours/ns, 100.199 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7174 | 9.7174 | 9.7174 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076015 | 0.076015 | 0.076015 | 0.0 | 0.76 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.16144 | 0.16144 | 0.16144 | 0.0 | 1.62 Other | | 0.02518 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335346 ave 335346 max 335346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335346 Ave neighs/atom = 167.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.811905118922, Press = -8.81214416470229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12607.963 -12607.963 -12683.219 -12683.219 291.24884 291.24884 31645.622 31645.622 1725.3673 1725.3673 11000 -12612.224 -12612.224 -12687.229 -12687.229 290.27663 290.27663 31619.726 31619.726 3279.9134 3279.9134 Loop time of 9.54244 on 1 procs for 1000 steps with 2000 atoms Performance: 9.054 ns/day, 2.651 hours/ns, 104.795 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.292 | 9.292 | 9.292 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051707 | 0.051707 | 0.051707 | 0.0 | 0.54 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.16874 | 0.16874 | 0.16874 | 0.0 | 1.77 Other | | 0.02996 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335124 ave 335124 max 335124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335124 Ave neighs/atom = 167.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.748483049769, Press = -4.43800138126015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12612.224 -12612.224 -12687.229 -12687.229 290.27663 290.27663 31619.726 31619.726 3279.9134 3279.9134 12000 -12608.71 -12608.71 -12683.065 -12683.065 287.75912 287.75912 31638.071 31638.071 2477.3607 2477.3607 Loop time of 9.74619 on 1 procs for 1000 steps with 2000 atoms Performance: 8.865 ns/day, 2.707 hours/ns, 102.604 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.506 | 9.506 | 9.506 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0499 | 0.0499 | 0.0499 | 0.0 | 0.51 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.17308 | 0.17308 | 0.17308 | 0.0 | 1.78 Other | | 0.01713 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335462 ave 335462 max 335462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335462 Ave neighs/atom = 167.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.933004638799, Press = 0.790861216244067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12608.71 -12608.71 -12683.065 -12683.065 287.75912 287.75912 31638.071 31638.071 2477.3607 2477.3607 13000 -12609.437 -12609.437 -12682.845 -12682.845 284.09925 284.09925 31648.632 31648.632 1620.104 1620.104 Loop time of 11.6012 on 1 procs for 1000 steps with 2000 atoms Performance: 7.447 ns/day, 3.223 hours/ns, 86.198 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.337 | 11.337 | 11.337 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075175 | 0.075175 | 0.075175 | 0.0 | 0.65 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.17168 | 0.17168 | 0.17168 | 0.0 | 1.48 Other | | 0.01684 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334864 ave 334864 max 334864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334864 Ave neighs/atom = 167.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.175245347814, Press = 2.49289069140597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12609.437 -12609.437 -12682.845 -12682.845 284.09925 284.09925 31648.632 31648.632 1620.104 1620.104 14000 -12605.457 -12605.457 -12684.175 -12684.175 304.64607 304.64607 31661.499 31661.499 114.54422 114.54422 Loop time of 11.3393 on 1 procs for 1000 steps with 2000 atoms Performance: 7.620 ns/day, 3.150 hours/ns, 88.189 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.069 | 11.069 | 11.069 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063958 | 0.063958 | 0.063958 | 0.0 | 0.56 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.18957 | 0.18957 | 0.18957 | 0.0 | 1.67 Other | | 0.01685 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334836 ave 334836 max 334836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334836 Ave neighs/atom = 167.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.500196148951, Press = 2.94486592298264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12605.457 -12605.457 -12684.175 -12684.175 304.64607 304.64607 31661.499 31661.499 114.54422 114.54422 15000 -12606.467 -12606.467 -12682.541 -12682.541 294.41346 294.41346 31676.045 31676.045 -840.56412 -840.56412 Loop time of 9.75994 on 1 procs for 1000 steps with 2000 atoms Performance: 8.853 ns/day, 2.711 hours/ns, 102.460 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4774 | 9.4774 | 9.4774 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077668 | 0.077668 | 0.077668 | 0.0 | 0.80 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.17588 | 0.17588 | 0.17588 | 0.0 | 1.80 Other | | 0.02897 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335382 ave 335382 max 335382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335382 Ave neighs/atom = 167.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.483877672828, Press = 3.16435287343365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12606.467 -12606.467 -12682.541 -12682.541 294.41346 294.41346 31676.045 31676.045 -840.56412 -840.56412 16000 -12607.888 -12607.888 -12681.705 -12681.705 285.67956 285.67956 31697.674 31697.674 -2650.3169 -2650.3169 Loop time of 9.98441 on 1 procs for 1000 steps with 2000 atoms Performance: 8.653 ns/day, 2.773 hours/ns, 100.156 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7247 | 9.7247 | 9.7247 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063693 | 0.063693 | 0.063693 | 0.0 | 0.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17913 | 0.17913 | 0.17913 | 0.0 | 1.79 Other | | 0.01687 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334740 ave 334740 max 334740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334740 Ave neighs/atom = 167.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.411240242079, Press = 4.1814533602764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12607.888 -12607.888 -12681.705 -12681.705 285.67956 285.67956 31697.674 31697.674 -2650.3169 -2650.3169 17000 -12604.958 -12604.958 -12682.456 -12682.456 299.92755 299.92755 31712.828 31712.828 -3978.177 -3978.177 Loop time of 9.478 on 1 procs for 1000 steps with 2000 atoms Performance: 9.116 ns/day, 2.633 hours/ns, 105.507 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2745 | 9.2745 | 9.2745 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051792 | 0.051792 | 0.051792 | 0.0 | 0.55 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13487 | 0.13487 | 0.13487 | 0.0 | 1.42 Other | | 0.01682 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334766 ave 334766 max 334766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334766 Ave neighs/atom = 167.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.422025100134, Press = 1.89304950444663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12604.958 -12604.958 -12682.456 -12682.456 299.92755 299.92755 31712.828 31712.828 -3978.177 -3978.177 18000 -12608.556 -12608.556 -12684.142 -12684.142 292.52457 292.52457 31685.312 31685.312 -2005.8423 -2005.8423 Loop time of 9.74034 on 1 procs for 1000 steps with 2000 atoms Performance: 8.870 ns/day, 2.706 hours/ns, 102.666 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4849 | 9.4849 | 9.4849 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051424 | 0.051424 | 0.051424 | 0.0 | 0.53 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.1719 | 0.1719 | 0.1719 | 0.0 | 1.76 Other | | 0.03209 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334948 ave 334948 max 334948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334948 Ave neighs/atom = 167.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.615719874125, Press = -0.640559242596619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12608.556 -12608.556 -12684.142 -12684.142 292.52457 292.52457 31685.312 31685.312 -2005.8423 -2005.8423 19000 -12606.401 -12606.401 -12682.291 -12682.291 293.70249 293.70249 31672.238 31672.238 -569.98379 -569.98379 Loop time of 10.0068 on 1 procs for 1000 steps with 2000 atoms Performance: 8.634 ns/day, 2.780 hours/ns, 99.932 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7048 | 9.7048 | 9.7048 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059737 | 0.059737 | 0.059737 | 0.0 | 0.60 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.22522 | 0.22522 | 0.22522 | 0.0 | 2.25 Other | | 0.01696 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335354 ave 335354 max 335354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335354 Ave neighs/atom = 167.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.729212866778, Press = -1.94660354431425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12606.401 -12606.401 -12682.291 -12682.291 293.70249 293.70249 31672.238 31672.238 -569.98379 -569.98379 20000 -12603.57 -12603.57 -12681.23 -12681.23 300.55327 300.55327 31676.606 31676.606 -369.42875 -369.42875 Loop time of 10.9127 on 1 procs for 1000 steps with 2000 atoms Performance: 7.917 ns/day, 3.031 hours/ns, 91.636 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.628 | 10.628 | 10.628 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062964 | 0.062964 | 0.062964 | 0.0 | 0.58 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20503 | 0.20503 | 0.20503 | 0.0 | 1.88 Other | | 0.0169 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335210 ave 335210 max 335210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335210 Ave neighs/atom = 167.605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.825409114555, Press = -1.79993407304284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12603.57 -12603.57 -12681.23 -12681.23 300.55327 300.55327 31676.606 31676.606 -369.42875 -369.42875 21000 -12608.322 -12608.322 -12683.584 -12683.584 291.27055 291.27055 31658.059 31658.059 556.55618 556.55618 Loop time of 12.495 on 1 procs for 1000 steps with 2000 atoms Performance: 6.915 ns/day, 3.471 hours/ns, 80.032 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.177 | 12.177 | 12.177 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050583 | 0.050583 | 0.050583 | 0.0 | 0.40 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24974 | 0.24974 | 0.24974 | 0.0 | 2.00 Other | | 0.01718 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334670 ave 334670 max 334670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334670 Ave neighs/atom = 167.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.881555717178, Press = -3.1798007961053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12608.322 -12608.322 -12683.584 -12683.584 291.27055 291.27055 31658.059 31658.059 556.55618 556.55618 22000 -12608.279 -12608.279 -12684.627 -12684.627 295.47439 295.47439 31629.329 31629.329 2786.7131 2786.7131 Loop time of 10.7393 on 1 procs for 1000 steps with 2000 atoms Performance: 8.045 ns/day, 2.983 hours/ns, 93.116 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.457 | 10.457 | 10.457 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081136 | 0.081136 | 0.081136 | 0.0 | 0.76 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18368 | 0.18368 | 0.18368 | 0.0 | 1.71 Other | | 0.01719 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335368 ave 335368 max 335368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335368 Ave neighs/atom = 167.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.923615921756, Press = -1.83866209281748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12608.279 -12608.279 -12684.627 -12684.627 295.47439 295.47439 31629.329 31629.329 2786.7131 2786.7131 23000 -12605.988 -12605.988 -12683.288 -12683.288 299.15899 299.15899 31631.407 31631.407 2809.783 2809.783 Loop time of 9.47949 on 1 procs for 1000 steps with 2000 atoms Performance: 9.114 ns/day, 2.633 hours/ns, 105.491 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2094 | 9.2094 | 9.2094 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092461 | 0.092461 | 0.092461 | 0.0 | 0.98 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.16049 | 0.16049 | 0.16049 | 0.0 | 1.69 Other | | 0.01712 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335596 ave 335596 max 335596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335596 Ave neighs/atom = 167.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.966574574955, Press = 0.515939574958708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12605.988 -12605.988 -12683.288 -12683.288 299.15899 299.15899 31631.407 31631.407 2809.783 2809.783 24000 -12608.095 -12608.095 -12684.069 -12684.069 294.02605 294.02605 31639.539 31639.539 1870.6245 1870.6245 Loop time of 12.1694 on 1 procs for 1000 steps with 2000 atoms Performance: 7.100 ns/day, 3.380 hours/ns, 82.173 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.852 | 11.852 | 11.852 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064131 | 0.064131 | 0.064131 | 0.0 | 0.53 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.2358 | 0.2358 | 0.2358 | 0.0 | 1.94 Other | | 0.01708 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335500 ave 335500 max 335500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335500 Ave neighs/atom = 167.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.98336556267, Press = 1.53470975962868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12608.095 -12608.095 -12684.069 -12684.069 294.02605 294.02605 31639.539 31639.539 1870.6245 1870.6245 25000 -12608.454 -12608.454 -12683.368 -12683.368 289.92597 289.92597 31649.73 31649.73 1051.4612 1051.4612 Loop time of 9.4259 on 1 procs for 1000 steps with 2000 atoms Performance: 9.166 ns/day, 2.618 hours/ns, 106.091 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1742 | 9.1742 | 9.1742 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070599 | 0.070599 | 0.070599 | 0.0 | 0.75 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.15913 | 0.15913 | 0.15913 | 0.0 | 1.69 Other | | 0.02196 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335774 ave 335774 max 335774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335774 Ave neighs/atom = 167.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131526760071, Press = 1.88103759822964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12608.454 -12608.454 -12683.368 -12683.368 289.92597 289.92597 31649.73 31649.73 1051.4612 1051.4612 26000 -12604.741 -12604.741 -12680.408 -12680.408 292.84165 292.84165 31666.772 31666.772 -27.206374 -27.206374 Loop time of 9.31211 on 1 procs for 1000 steps with 2000 atoms Performance: 9.278 ns/day, 2.587 hours/ns, 107.387 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0581 | 9.0581 | 9.0581 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064578 | 0.064578 | 0.064578 | 0.0 | 0.69 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.17239 | 0.17239 | 0.17239 | 0.0 | 1.85 Other | | 0.01705 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335554 ave 335554 max 335554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335554 Ave neighs/atom = 167.777 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.158617230536, Press = 1.09681542720778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12604.741 -12604.741 -12680.408 -12680.408 292.84165 292.84165 31666.772 31666.772 -27.206374 -27.206374 27000 -12608.72 -12608.72 -12684.379 -12684.379 292.80994 292.80994 31671.488 31671.488 -687.43862 -687.43862 Loop time of 8.51149 on 1 procs for 1000 steps with 2000 atoms Performance: 10.151 ns/day, 2.364 hours/ns, 117.488 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2953 | 8.2953 | 8.2953 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060812 | 0.060812 | 0.060812 | 0.0 | 0.71 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.13662 | 0.13662 | 0.13662 | 0.0 | 1.61 Other | | 0.01874 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335588 ave 335588 max 335588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335588 Ave neighs/atom = 167.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 31663.5263435436 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0