# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.427487522363663*${_u_distance} variable latticeconst_converted equal 4.427487522363663*1 lattice bcc ${latticeconst_converted} lattice bcc 4.42748752236366 Lattice spacing in x,y,z = 4.42749 4.42749 4.42749 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (44.2749 44.2749 44.2749) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.0095799 secs variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 kim_interactions Na #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_004 pair_coeff * * Na #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 22.98977 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 86790.4695107517 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 86790.4695107517/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 86790.4695107517/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 86790.4695107517/(1*1*${_u_distance}) variable V0_metal equal 86790.4695107517/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 86790.4695107517*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 86790.4695107517 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 16.313 ghost atom cutoff = 16.313 binsize = 8.1565, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 16.313 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.659 | 6.659 | 6.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1935.4751 -1935.4751 -2000.8867 -2000.8867 253.15 253.15 86790.47 86790.47 805.01182 805.01182 1000 -1863.0281 -1863.0281 -1931.0233 -1931.0233 263.14846 263.14846 90036.009 90036.009 -41.90422 -41.90422 Loop time of 43.3887 on 1 procs for 1000 steps with 2000 atoms Performance: 1.991 ns/day, 12.052 hours/ns, 23.047 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.437 | 42.437 | 42.437 | 0.0 | 97.81 Neigh | 0.48649 | 0.48649 | 0.48649 | 0.0 | 1.12 Comm | 0.19359 | 0.19359 | 0.19359 | 0.0 | 0.45 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.24104 | 0.24104 | 0.24104 | 0.0 | 0.56 Other | | 0.03074 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8688 ave 8688 max 8688 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: 793530 ave 793530 max 793530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793530 Ave neighs/atom = 396.765 Neighbor list builds = 11 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1863.0281 -1863.0281 -1931.0233 -1931.0233 263.14846 263.14846 90036.009 90036.009 -41.90422 -41.90422 2000 -1865.6772 -1865.6772 -1931.4318 -1931.4318 254.4771 254.4771 90098.336 90098.336 -106.02284 -106.02284 Loop time of 34.9114 on 1 procs for 1000 steps with 2000 atoms Performance: 2.475 ns/day, 9.698 hours/ns, 28.644 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.207 | 34.207 | 34.207 | 0.0 | 97.98 Neigh | 0.42235 | 0.42235 | 0.42235 | 0.0 | 1.21 Comm | 0.11579 | 0.11579 | 0.11579 | 0.0 | 0.33 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.14887 | 0.14887 | 0.14887 | 0.0 | 0.43 Other | | 0.01755 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8732 ave 8732 max 8732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793870 ave 793870 max 793870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793870 Ave neighs/atom = 396.935 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1865.6772 -1865.6772 -1931.4318 -1931.4318 254.4771 254.4771 90098.336 90098.336 -106.02284 -106.02284 3000 -1868.7031 -1868.7031 -1931.4176 -1931.4176 242.71143 242.71143 89844.736 89844.736 -4.5031172 -4.5031172 Loop time of 36.2858 on 1 procs for 1000 steps with 2000 atoms Performance: 2.381 ns/day, 10.079 hours/ns, 27.559 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.533 | 35.533 | 35.533 | 0.0 | 97.93 Neigh | 0.46869 | 0.46869 | 0.46869 | 0.0 | 1.29 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.30 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.15852 | 0.15852 | 0.15852 | 0.0 | 0.44 Other | | 0.01795 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8723 ave 8723 max 8723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 794434 ave 794434 max 794434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794434 Ave neighs/atom = 397.217 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1868.7031 -1868.7031 -1931.4176 -1931.4176 242.71143 242.71143 89844.736 89844.736 -4.5031172 -4.5031172 4000 -1867.2718 -1867.2718 -1932.8725 -1932.8725 253.88156 253.88156 89535.329 89535.329 178.52585 178.52585 Loop time of 35.276 on 1 procs for 1000 steps with 2000 atoms Performance: 2.449 ns/day, 9.799 hours/ns, 28.348 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.471 | 34.471 | 34.471 | 0.0 | 97.72 Neigh | 0.50003 | 0.50003 | 0.50003 | 0.0 | 1.42 Comm | 0.12756 | 0.12756 | 0.12756 | 0.0 | 0.36 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15915 | 0.15915 | 0.15915 | 0.0 | 0.45 Other | | 0.01836 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8737 ave 8737 max 8737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 797580 ave 797580 max 797580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797580 Ave neighs/atom = 398.79 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1867.2718 -1867.2718 -1932.8725 -1932.8725 253.88156 253.88156 89535.329 89535.329 178.52585 178.52585 5000 -1866.3797 -1866.3797 -1931.2488 -1931.2488 251.05022 251.05022 89612.534 89612.534 155.97658 155.97658 Loop time of 37.4938 on 1 procs for 1000 steps with 2000 atoms Performance: 2.304 ns/day, 10.415 hours/ns, 26.671 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.635 | 36.635 | 36.635 | 0.0 | 97.71 Neigh | 0.55338 | 0.55338 | 0.55338 | 0.0 | 1.48 Comm | 0.13072 | 0.13072 | 0.13072 | 0.0 | 0.35 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14397 | 0.14397 | 0.14397 | 0.0 | 0.38 Other | | 0.03052 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8725 ave 8725 max 8725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 798456 ave 798456 max 798456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798456 Ave neighs/atom = 399.228 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 250.818809695938, Press = 230.506128283152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1866.3797 -1866.3797 -1931.2488 -1931.2488 251.05022 251.05022 89612.534 89612.534 155.97658 155.97658 6000 -1864.9334 -1864.9334 -1932.0917 -1932.0917 259.90962 259.90962 90198.157 90198.157 -152.80294 -152.80294 Loop time of 40.3956 on 1 procs for 1000 steps with 2000 atoms Performance: 2.139 ns/day, 11.221 hours/ns, 24.755 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.512 | 39.512 | 39.512 | 0.0 | 97.81 Neigh | 0.49741 | 0.49741 | 0.49741 | 0.0 | 1.23 Comm | 0.1115 | 0.1115 | 0.1115 | 0.0 | 0.28 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.23858 | 0.23858 | 0.23858 | 0.0 | 0.59 Other | | 0.03578 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8706 ave 8706 max 8706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792266 ave 792266 max 792266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792266 Ave neighs/atom = 396.133 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.937882705803, Press = 15.9143901028046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1864.9334 -1864.9334 -1932.0917 -1932.0917 259.90962 259.90962 90198.157 90198.157 -152.80294 -152.80294 7000 -1867.8997 -1867.8997 -1931.8709 -1931.8709 247.5752 247.5752 90173.833 90173.833 -182.00393 -182.00393 Loop time of 37.9144 on 1 procs for 1000 steps with 2000 atoms Performance: 2.279 ns/day, 10.532 hours/ns, 26.375 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.133 | 37.133 | 37.133 | 0.0 | 97.94 Neigh | 0.4855 | 0.4855 | 0.4855 | 0.0 | 1.28 Comm | 0.11216 | 0.11216 | 0.11216 | 0.0 | 0.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15469 | 0.15469 | 0.15469 | 0.0 | 0.41 Other | | 0.0295 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8713 ave 8713 max 8713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792304 ave 792304 max 792304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792304 Ave neighs/atom = 396.152 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.88729397886, Press = -1.58768637226467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1867.8997 -1867.8997 -1931.8709 -1931.8709 247.5752 247.5752 90173.833 90173.833 -182.00393 -182.00393 8000 -1865.2711 -1865.2711 -1931.2663 -1931.2663 255.40833 255.40833 89724.036 89724.036 115.35135 115.35135 Loop time of 39.3919 on 1 procs for 1000 steps with 2000 atoms Performance: 2.193 ns/day, 10.942 hours/ns, 25.386 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.553 | 38.553 | 38.553 | 0.0 | 97.87 Neigh | 0.5869 | 0.5869 | 0.5869 | 0.0 | 1.49 Comm | 0.11208 | 0.11208 | 0.11208 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12283 | 0.12283 | 0.12283 | 0.0 | 0.31 Other | | 0.01747 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8713 ave 8713 max 8713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 794984 ave 794984 max 794984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794984 Ave neighs/atom = 397.492 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.943401415402, Press = -1.63352052477522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1865.2711 -1865.2711 -1931.2663 -1931.2663 255.40833 255.40833 89724.036 89724.036 115.35135 115.35135 9000 -1865.4612 -1865.4612 -1931.637 -1931.637 256.10713 256.10713 89791.826 89791.826 63.43472 63.43472 Loop time of 48.411 on 1 procs for 1000 steps with 2000 atoms Performance: 1.785 ns/day, 13.447 hours/ns, 20.656 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.312 | 47.312 | 47.312 | 0.0 | 97.73 Neigh | 0.69842 | 0.69842 | 0.69842 | 0.0 | 1.44 Comm | 0.1339 | 0.1339 | 0.1339 | 0.0 | 0.28 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.24092 | 0.24092 | 0.24092 | 0.0 | 0.50 Other | | 0.02589 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8717 ave 8717 max 8717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 796490 ave 796490 max 796490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796490 Ave neighs/atom = 398.245 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.007229852942, Press = 1.81700136840506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1865.4612 -1865.4612 -1931.637 -1931.637 256.10713 256.10713 89791.826 89791.826 63.43472 63.43472 10000 -1867.868 -1867.868 -1932.8534 -1932.8534 251.50003 251.50003 89833.59 89833.59 2.6464236 2.6464236 Loop time of 45.8124 on 1 procs for 1000 steps with 2000 atoms Performance: 1.886 ns/day, 12.726 hours/ns, 21.828 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.969 | 44.969 | 44.969 | 0.0 | 98.16 Neigh | 0.50558 | 0.50558 | 0.50558 | 0.0 | 1.10 Comm | 0.16555 | 0.16555 | 0.16555 | 0.0 | 0.36 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.15444 | 0.15444 | 0.15444 | 0.0 | 0.34 Other | | 0.01773 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8728 ave 8728 max 8728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 796238 ave 796238 max 796238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796238 Ave neighs/atom = 398.119 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.196820109269, Press = 3.06408491758416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1867.868 -1867.868 -1932.8534 -1932.8534 251.50003 251.50003 89833.59 89833.59 2.6464236 2.6464236 11000 -1863.6814 -1863.6814 -1929.3051 -1929.3051 253.97069 253.97069 90240.102 90240.102 -151.02838 -151.02838 Loop time of 36.6214 on 1 procs for 1000 steps with 2000 atoms Performance: 2.359 ns/day, 10.173 hours/ns, 27.306 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.893 | 35.893 | 35.893 | 0.0 | 98.01 Neigh | 0.42998 | 0.42998 | 0.42998 | 0.0 | 1.17 Comm | 0.11323 | 0.11323 | 0.11323 | 0.0 | 0.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1545 | 0.1545 | 0.1545 | 0.0 | 0.42 Other | | 0.03083 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8731 ave 8731 max 8731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792524 ave 792524 max 792524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792524 Ave neighs/atom = 396.262 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.060476664385, Press = 1.47376275216834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1863.6814 -1863.6814 -1929.3051 -1929.3051 253.97069 253.97069 90240.102 90240.102 -151.02838 -151.02838 12000 -1864.0475 -1864.0475 -1930.8858 -1930.8858 258.67136 258.67136 90210.177 90210.177 -144.78969 -144.78969 Loop time of 37.4936 on 1 procs for 1000 steps with 2000 atoms Performance: 2.304 ns/day, 10.415 hours/ns, 26.671 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.733 | 36.733 | 36.733 | 0.0 | 97.97 Neigh | 0.46022 | 0.46022 | 0.46022 | 0.0 | 1.23 Comm | 0.088064 | 0.088064 | 0.088064 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18403 | 0.18403 | 0.18403 | 0.0 | 0.49 Other | | 0.02825 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8721 ave 8721 max 8721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790348 ave 790348 max 790348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790348 Ave neighs/atom = 395.174 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.198095014889, Press = -0.426176372753035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1864.0475 -1864.0475 -1930.8858 -1930.8858 258.67136 258.67136 90210.177 90210.177 -144.78969 -144.78969 13000 -1863.6532 -1863.6532 -1929.8619 -1929.8619 256.2344 256.2344 89886.232 89886.232 29.252781 29.252781 Loop time of 34.1419 on 1 procs for 1000 steps with 2000 atoms Performance: 2.531 ns/day, 9.484 hours/ns, 29.290 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.343 | 33.343 | 33.343 | 0.0 | 97.66 Neigh | 0.50431 | 0.50431 | 0.50431 | 0.0 | 1.48 Comm | 0.11742 | 0.11742 | 0.11742 | 0.0 | 0.34 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15997 | 0.15997 | 0.15997 | 0.0 | 0.47 Other | | 0.01746 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8719 ave 8719 max 8719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792224 ave 792224 max 792224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792224 Ave neighs/atom = 396.112 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.314639221442, Press = -0.907838353444393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1863.6532 -1863.6532 -1929.8619 -1929.8619 256.2344 256.2344 89886.232 89886.232 29.252781 29.252781 14000 -1865.1318 -1865.1318 -1931.7898 -1931.7898 257.97304 257.97304 89588.022 89588.022 182.13538 182.13538 Loop time of 40.5813 on 1 procs for 1000 steps with 2000 atoms Performance: 2.129 ns/day, 11.273 hours/ns, 24.642 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.682 | 39.682 | 39.682 | 0.0 | 97.78 Neigh | 0.53347 | 0.53347 | 0.53347 | 0.0 | 1.31 Comm | 0.15993 | 0.15993 | 0.15993 | 0.0 | 0.39 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18858 | 0.18858 | 0.18858 | 0.0 | 0.46 Other | | 0.01747 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8730 ave 8730 max 8730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 798656 ave 798656 max 798656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798656 Ave neighs/atom = 399.328 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.19894989389, Press = 1.84707110245314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1865.1318 -1865.1318 -1931.7898 -1931.7898 257.97304 257.97304 89588.022 89588.022 182.13538 182.13538 15000 -1867.3335 -1867.3335 -1933.0084 -1933.0084 254.16866 254.16866 89931.945 89931.945 -44.986144 -44.986144 Loop time of 38.7947 on 1 procs for 1000 steps with 2000 atoms Performance: 2.227 ns/day, 10.776 hours/ns, 25.777 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.971 | 37.971 | 37.971 | 0.0 | 97.88 Neigh | 0.51378 | 0.51378 | 0.51378 | 0.0 | 1.32 Comm | 0.13138 | 0.13138 | 0.13138 | 0.0 | 0.34 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16123 | 0.16123 | 0.16123 | 0.0 | 0.42 Other | | 0.01744 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8701 ave 8701 max 8701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 796038 ave 796038 max 796038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796038 Ave neighs/atom = 398.019 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.223439880747, Press = 2.37121342222886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1867.3335 -1867.3335 -1933.0084 -1933.0084 254.16866 254.16866 89931.945 89931.945 -44.986144 -44.986144 16000 -1864.7981 -1864.7981 -1930.5102 -1930.5102 254.31256 254.31256 90167.622 90167.622 -126.65352 -126.65352 Loop time of 40.1351 on 1 procs for 1000 steps with 2000 atoms Performance: 2.153 ns/day, 11.149 hours/ns, 24.916 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.354 | 39.354 | 39.354 | 0.0 | 98.05 Neigh | 0.54181 | 0.54181 | 0.54181 | 0.0 | 1.35 Comm | 0.085406 | 0.085406 | 0.085406 | 0.0 | 0.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.12717 | 0.12717 | 0.12717 | 0.0 | 0.32 Other | | 0.02648 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8711 ave 8711 max 8711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792758 ave 792758 max 792758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792758 Ave neighs/atom = 396.379 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.238380398364, Press = 0.77684437921863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1864.7981 -1864.7981 -1930.5102 -1930.5102 254.31256 254.31256 90167.622 90167.622 -126.65352 -126.65352 17000 -1867.8158 -1867.8158 -1933.1677 -1933.1677 252.91833 252.91833 89857.941 89857.941 -7.4762819 -7.4762819 Loop time of 34.1797 on 1 procs for 1000 steps with 2000 atoms Performance: 2.528 ns/day, 9.494 hours/ns, 29.257 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.481 | 33.481 | 33.481 | 0.0 | 97.96 Neigh | 0.42342 | 0.42342 | 0.42342 | 0.0 | 1.24 Comm | 0.076671 | 0.076671 | 0.076671 | 0.0 | 0.22 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.16744 | 0.16744 | 0.16744 | 0.0 | 0.49 Other | | 0.0306 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8725 ave 8725 max 8725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 794752 ave 794752 max 794752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794752 Ave neighs/atom = 397.376 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.063689456315, Press = 0.276643571014228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1867.8158 -1867.8158 -1933.1677 -1933.1677 252.91833 252.91833 89857.941 89857.941 -7.4762819 -7.4762819 18000 -1865.6804 -1865.6804 -1930.3909 -1930.3909 250.43663 250.43663 89859.306 89859.306 23.237689 23.237689 Loop time of 35.7338 on 1 procs for 1000 steps with 2000 atoms Performance: 2.418 ns/day, 9.926 hours/ns, 27.985 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.884 | 34.884 | 34.884 | 0.0 | 97.62 Neigh | 0.58543 | 0.58543 | 0.58543 | 0.0 | 1.64 Comm | 0.10316 | 0.10316 | 0.10316 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14328 | 0.14328 | 0.14328 | 0.0 | 0.40 Other | | 0.01778 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8723 ave 8723 max 8723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795272 ave 795272 max 795272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795272 Ave neighs/atom = 397.636 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.924764653689, Press = 0.146859108947709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1865.6804 -1865.6804 -1930.3909 -1930.3909 250.43663 250.43663 89859.306 89859.306 23.237689 23.237689 19000 -1866.0309 -1866.0309 -1931.1646 -1931.1646 252.07417 252.07417 89635.205 89635.205 143.27084 143.27084 Loop time of 34.3217 on 1 procs for 1000 steps with 2000 atoms Performance: 2.517 ns/day, 9.534 hours/ns, 29.136 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.537 | 33.537 | 33.537 | 0.0 | 97.71 Neigh | 0.52986 | 0.52986 | 0.52986 | 0.0 | 1.54 Comm | 0.078443 | 0.078443 | 0.078443 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15861 | 0.15861 | 0.15861 | 0.0 | 0.46 Other | | 0.01763 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8743 ave 8743 max 8743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 797024 ave 797024 max 797024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797024 Ave neighs/atom = 398.512 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.984633715794, Press = 0.319643364331661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1866.0309 -1866.0309 -1931.1646 -1931.1646 252.07417 252.07417 89635.205 89635.205 143.27084 143.27084 20000 -1868.234 -1868.234 -1934.5472 -1934.5472 256.63882 256.63882 89615.305 89615.305 114.84938 114.84938 Loop time of 42.6789 on 1 procs for 1000 steps with 2000 atoms Performance: 2.024 ns/day, 11.855 hours/ns, 23.431 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.685 | 41.685 | 41.685 | 0.0 | 97.67 Neigh | 0.61298 | 0.61298 | 0.61298 | 0.0 | 1.44 Comm | 0.13303 | 0.13303 | 0.13303 | 0.0 | 0.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.23022 | 0.23022 | 0.23022 | 0.0 | 0.54 Other | | 0.01756 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8733 ave 8733 max 8733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 798184 ave 798184 max 798184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798184 Ave neighs/atom = 399.092 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.948325265867, Press = 1.10512435288662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1868.234 -1868.234 -1934.5472 -1934.5472 256.63882 256.63882 89615.305 89615.305 114.84938 114.84938 21000 -1866.5271 -1866.5271 -1931.2091 -1931.2091 250.32618 250.32618 90064.266 90064.266 -95.400343 -95.400343 Loop time of 33.8577 on 1 procs for 1000 steps with 2000 atoms Performance: 2.552 ns/day, 9.405 hours/ns, 29.535 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.185 | 33.185 | 33.185 | 0.0 | 98.01 Neigh | 0.45347 | 0.45347 | 0.45347 | 0.0 | 1.34 Comm | 0.076832 | 0.076832 | 0.076832 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.1251 | 0.1251 | 0.1251 | 0.0 | 0.37 Other | | 0.01727 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8729 ave 8729 max 8729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793446 ave 793446 max 793446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793446 Ave neighs/atom = 396.723 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.950636544782, Press = 0.854428313624508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1866.5271 -1866.5271 -1931.2091 -1931.2091 250.32618 250.32618 90064.266 90064.266 -95.400343 -95.400343 22000 -1869.5666 -1869.5666 -1932.0931 -1932.0931 241.98379 241.98379 90051.876 90051.876 -137.10344 -137.10344 Loop time of 33.421 on 1 procs for 1000 steps with 2000 atoms Performance: 2.585 ns/day, 9.284 hours/ns, 29.921 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.671 | 32.671 | 32.671 | 0.0 | 97.76 Neigh | 0.43899 | 0.43899 | 0.43899 | 0.0 | 1.31 Comm | 0.09356 | 0.09356 | 0.09356 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17275 | 0.17275 | 0.17275 | 0.0 | 0.52 Other | | 0.04458 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8724 ave 8724 max 8724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791788 ave 791788 max 791788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791788 Ave neighs/atom = 395.894 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.942310797149, Press = -0.270148657050565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1869.5666 -1869.5666 -1932.0931 -1932.0931 241.98379 241.98379 90051.876 90051.876 -137.10344 -137.10344 23000 -1865.9661 -1865.9661 -1931.0488 -1931.0488 251.87677 251.87677 89833.836 89833.836 38.452837 38.452837 Loop time of 31.8162 on 1 procs for 1000 steps with 2000 atoms Performance: 2.716 ns/day, 8.838 hours/ns, 31.431 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.174 | 31.174 | 31.174 | 0.0 | 97.98 Neigh | 0.42025 | 0.42025 | 0.42025 | 0.0 | 1.32 Comm | 0.077165 | 0.077165 | 0.077165 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12698 | 0.12698 | 0.12698 | 0.0 | 0.40 Other | | 0.01759 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8715 ave 8715 max 8715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 794888 ave 794888 max 794888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794888 Ave neighs/atom = 397.444 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.886211745109, Press = -0.12362159496615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1865.9661 -1865.9661 -1931.0488 -1931.0488 251.87677 251.87677 89833.836 89833.836 38.452837 38.452837 24000 -1861.8257 -1861.8257 -1929.6743 -1929.6743 262.58103 262.58103 89854.655 89854.655 70.922203 70.922203 Loop time of 35.9372 on 1 procs for 1000 steps with 2000 atoms Performance: 2.404 ns/day, 9.983 hours/ns, 27.826 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.258 | 35.258 | 35.258 | 0.0 | 98.11 Neigh | 0.40675 | 0.40675 | 0.40675 | 0.0 | 1.13 Comm | 0.075919 | 0.075919 | 0.075919 | 0.0 | 0.21 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.17905 | 0.17905 | 0.17905 | 0.0 | 0.50 Other | | 0.01733 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8725 ave 8725 max 8725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795074 ave 795074 max 795074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795074 Ave neighs/atom = 397.537 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.027887871092, Press = 0.453419106414614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1861.8257 -1861.8257 -1929.6743 -1929.6743 262.58103 262.58103 89854.655 89854.655 70.922203 70.922203 25000 -1865.9961 -1865.9961 -1932.1841 -1932.1841 256.15405 256.15405 89822.409 89822.409 32.206627 32.206627 Loop time of 40.0216 on 1 procs for 1000 steps with 2000 atoms Performance: 2.159 ns/day, 11.117 hours/ns, 24.986 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.985 | 38.985 | 38.985 | 0.0 | 97.41 Neigh | 0.62852 | 0.62852 | 0.62852 | 0.0 | 1.57 Comm | 0.13695 | 0.13695 | 0.13695 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20927 | 0.20927 | 0.20927 | 0.0 | 0.52 Other | | 0.06202 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8714 ave 8714 max 8714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795856 ave 795856 max 795856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795856 Ave neighs/atom = 397.928 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.110809438672, Press = 0.451640810044707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1865.9961 -1865.9961 -1932.1841 -1932.1841 256.15405 256.15405 89822.409 89822.409 32.206627 32.206627 26000 -1863.023 -1863.023 -1929.4427 -1929.4427 257.05119 257.05119 89827.038 89827.038 86.455731 86.455731 Loop time of 34.8275 on 1 procs for 1000 steps with 2000 atoms Performance: 2.481 ns/day, 9.674 hours/ns, 28.713 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.061 | 34.061 | 34.061 | 0.0 | 97.80 Neigh | 0.53513 | 0.53513 | 0.53513 | 0.0 | 1.54 Comm | 0.075871 | 0.075871 | 0.075871 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13765 | 0.13765 | 0.13765 | 0.0 | 0.40 Other | | 0.01757 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8715 ave 8715 max 8715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 795464 ave 795464 max 795464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795464 Ave neighs/atom = 397.732 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.107570919316, Press = 0.301964790852733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1863.023 -1863.023 -1929.4427 -1929.4427 257.05119 257.05119 89827.038 89827.038 86.455731 86.455731 27000 -1865.3675 -1865.3675 -1931.9729 -1931.9729 257.77002 257.77002 89888.047 89888.047 6.7052511 6.7052511 Loop time of 32.2657 on 1 procs for 1000 steps with 2000 atoms Performance: 2.678 ns/day, 8.963 hours/ns, 30.993 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.599 | 31.599 | 31.599 | 0.0 | 97.93 Neigh | 0.40762 | 0.40762 | 0.40762 | 0.0 | 1.26 Comm | 0.093498 | 0.093498 | 0.093498 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14833 | 0.14833 | 0.14833 | 0.0 | 0.46 Other | | 0.01722 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8717 ave 8717 max 8717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 797512 ave 797512 max 797512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797512 Ave neighs/atom = 398.756 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.198610616595, Press = 1.15227195454122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1865.3675 -1865.3675 -1931.9729 -1931.9729 257.77002 257.77002 89888.047 89888.047 6.7052511 6.7052511 28000 -1865.8956 -1865.8956 -1929.9658 -1929.9658 247.95858 247.95858 90360.854 90360.854 -250.27019 -250.27019 Loop time of 32.4414 on 1 procs for 1000 steps with 2000 atoms Performance: 2.663 ns/day, 9.012 hours/ns, 30.825 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.78 | 31.78 | 31.78 | 0.0 | 97.96 Neigh | 0.42938 | 0.42938 | 0.42938 | 0.0 | 1.32 Comm | 0.076856 | 0.076856 | 0.076856 | 0.0 | 0.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13771 | 0.13771 | 0.13771 | 0.0 | 0.42 Other | | 0.01775 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8715 ave 8715 max 8715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790164 ave 790164 max 790164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790164 Ave neighs/atom = 395.082 Neighbor list builds = 12 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 89894.2017491233 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0