# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.613315634429455*${_u_distance} variable latticeconst_converted equal 3.613315634429455*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61331563442945 Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47175.6291336593 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6291336593/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6291336593/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6291336593/(1*1*${_u_distance}) variable V0_metal equal 47175.6291336593/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47175.6291336593*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47175.6291336593 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14029.144 -14029.144 -14160 -14160 253.15 253.15 47175.629 47175.629 2962.7617 2962.7617 1000 -13891.154 -13891.154 -14025.485 -14025.485 259.87077 259.87077 47819.315 47819.315 442.31471 442.31471 Loop time of 56.5786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.716 hours/ns, 17.675 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 | 56.251 | 56.251 | 56.251 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039715 | 0.039715 | 0.039715 | 0.0 | 0.07 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.22786 | 0.22786 | 0.22786 | 0.0 | 0.40 Other | | 0.05987 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13891.154 -13891.154 -14025.485 -14025.485 259.87077 259.87077 47819.315 47819.315 442.31471 442.31471 2000 -13900.169 -13900.169 -14032.673 -14032.673 256.33861 256.33861 47811.972 47811.972 -61.728914 -61.728914 Loop time of 56.507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.529 ns/day, 15.696 hours/ns, 17.697 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.209 | 56.209 | 56.209 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061017 | 0.061017 | 0.061017 | 0.0 | 0.11 Output | 5.01e-05 | 5.01e-05 | 5.01e-05 | 0.0 | 0.00 Modify | 0.21753 | 0.21753 | 0.21753 | 0.0 | 0.38 Other | | 0.0197 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311486.0 ave 311486 max 311486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311486 Ave neighs/atom = 77.871500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13900.169 -13900.169 -14032.673 -14032.673 256.33861 256.33861 47811.972 47811.972 -61.728914 -61.728914 3000 -13897.662 -13897.662 -14031.622 -14031.622 259.15446 259.15446 47835.404 47835.404 -463.39869 -463.39869 Loop time of 56.9259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.518 ns/day, 15.813 hours/ns, 17.567 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.667 | 56.667 | 56.667 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039879 | 0.039879 | 0.039879 | 0.0 | 0.07 Output | 5.33e-05 | 5.33e-05 | 5.33e-05 | 0.0 | 0.00 Modify | 0.19873 | 0.19873 | 0.19873 | 0.0 | 0.35 Other | | 0.01985 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311608.0 ave 311608 max 311608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311608 Ave neighs/atom = 77.902000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13897.662 -13897.662 -14031.622 -14031.622 259.15446 259.15446 47835.404 47835.404 -463.39869 -463.39869 4000 -13897.892 -13897.892 -14028.238 -14028.238 252.16278 252.16278 47854.41 47854.41 -787.92374 -787.92374 Loop time of 57.2375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.510 ns/day, 15.899 hours/ns, 17.471 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.938 | 56.938 | 56.938 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039934 | 0.039934 | 0.039934 | 0.0 | 0.07 Output | 4.91e-05 | 4.91e-05 | 4.91e-05 | 0.0 | 0.00 Modify | 0.21956 | 0.21956 | 0.21956 | 0.0 | 0.38 Other | | 0.03986 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311556.0 ave 311556 max 311556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311556 Ave neighs/atom = 77.889000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13897.892 -13897.892 -14028.238 -14028.238 252.16278 252.16278 47854.41 47854.41 -787.92374 -787.92374 5000 -13900.495 -13900.495 -14027.377 -14027.377 245.46265 245.46265 47857.258 47857.258 -765.09354 -765.09354 Loop time of 53.631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.611 ns/day, 14.897 hours/ns, 18.646 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.402 | 53.402 | 53.402 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041202 | 0.041202 | 0.041202 | 0.0 | 0.08 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.16702 | 0.16702 | 0.16702 | 0.0 | 0.31 Other | | 0.0202 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311446.0 ave 311446 max 311446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311446 Ave neighs/atom = 77.861500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.404964434865, Press = -50.0284585894345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13900.495 -13900.495 -14027.377 -14027.377 245.46265 245.46265 47857.258 47857.258 -765.09354 -765.09354 6000 -13895.302 -13895.302 -14030.37 -14030.37 261.29721 261.29721 47874.139 47874.139 -1380.0525 -1380.0525 Loop time of 53.3755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.619 ns/day, 14.827 hours/ns, 18.735 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.113 | 53.113 | 53.113 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051542 | 0.051542 | 0.051542 | 0.0 | 0.10 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.19053 | 0.19053 | 0.19053 | 0.0 | 0.36 Other | | 0.01987 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311548.0 ave 311548 max 311548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311548 Ave neighs/atom = 77.887000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.675427019066, Press = 10.9561410683278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13895.302 -13895.302 -14030.37 -14030.37 261.29721 261.29721 47874.139 47874.139 -1380.0525 -1380.0525 7000 -13900.818 -13900.818 -14030.162 -14030.162 250.22521 250.22521 47860.016 47860.016 -1100.7329 -1100.7329 Loop time of 53.1098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.627 ns/day, 14.753 hours/ns, 18.829 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.856 | 52.856 | 52.856 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04027 | 0.04027 | 0.04027 | 0.0 | 0.08 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.19371 | 0.19371 | 0.19371 | 0.0 | 0.36 Other | | 0.02026 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311596.0 ave 311596 max 311596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311596 Ave neighs/atom = 77.899000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.062926436546, Press = 8.16225674302209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13900.818 -13900.818 -14030.162 -14030.162 250.22521 250.22521 47860.016 47860.016 -1100.7329 -1100.7329 8000 -13899.619 -13899.619 -14028.371 -14028.371 249.08023 249.08023 47857.003 47857.003 -844.14047 -844.14047 Loop time of 54.4567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.127 hours/ns, 18.363 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.124 | 54.124 | 54.124 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060824 | 0.060824 | 0.060824 | 0.0 | 0.11 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.23195 | 0.23195 | 0.23195 | 0.0 | 0.43 Other | | 0.03981 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311570.0 ave 311570 max 311570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311570 Ave neighs/atom = 77.892500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.076892127582, Press = 9.71578375869569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13899.619 -13899.619 -14028.371 -14028.371 249.08023 249.08023 47857.003 47857.003 -844.14047 -844.14047 9000 -13894.193 -13894.193 -14025.313 -14025.313 253.66064 253.66064 47851.931 47851.931 -210.61495 -210.61495 Loop time of 55.4464 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.402 hours/ns, 18.035 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.197 | 55.197 | 55.197 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060392 | 0.060392 | 0.060392 | 0.0 | 0.11 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16915 | 0.16915 | 0.16915 | 0.0 | 0.31 Other | | 0.01988 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311442.0 ave 311442 max 311442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311442 Ave neighs/atom = 77.860500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.34249416112, Press = 8.70241776764042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13894.193 -13894.193 -14025.313 -14025.313 253.66064 253.66064 47851.931 47851.931 -210.61495 -210.61495 10000 -13896.962 -13896.962 -14026.68 -14026.68 250.94912 250.94912 47840.66 47840.66 -155.9409 -155.9409 Loop time of 55.0062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.279 hours/ns, 18.180 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.708 | 54.708 | 54.708 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040325 | 0.040325 | 0.040325 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.23836 | 0.23836 | 0.23836 | 0.0 | 0.43 Other | | 0.01978 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311548.0 ave 311548 max 311548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311548 Ave neighs/atom = 77.887000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.253097372056, Press = 8.98708701920022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13896.962 -13896.962 -14026.68 -14026.68 250.94912 250.94912 47840.66 47840.66 -155.9409 -155.9409 11000 -13900.07 -13900.07 -14029.121 -14029.121 249.65844 249.65844 47811.119 47811.119 347.91578 347.91578 Loop time of 51.6325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.673 ns/day, 14.342 hours/ns, 19.368 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.363 | 51.363 | 51.363 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040238 | 0.040238 | 0.040238 | 0.0 | 0.08 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.18906 | 0.18906 | 0.18906 | 0.0 | 0.37 Other | | 0.03974 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311500.0 ave 311500 max 311500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311500 Ave neighs/atom = 77.875000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.050301823495, Press = 3.79463398294644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13900.07 -13900.07 -14029.121 -14029.121 249.65844 249.65844 47811.119 47811.119 347.91578 347.91578 12000 -13894.356 -13894.356 -14027.856 -14027.856 258.26533 258.26533 47817.166 47817.166 554.51378 554.51378 Loop time of 52.9268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.702 hours/ns, 18.894 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.689 | 52.689 | 52.689 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040515 | 0.040515 | 0.040515 | 0.0 | 0.08 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.17788 | 0.17788 | 0.17788 | 0.0 | 0.34 Other | | 0.01971 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311522.0 ave 311522 max 311522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311522 Ave neighs/atom = 77.880500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.121102190803, Press = 2.24809903337089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13894.356 -13894.356 -14027.856 -14027.856 258.26533 258.26533 47817.166 47817.166 554.51378 554.51378 13000 -13899.103 -13899.103 -14029.904 -14029.904 253.04387 253.04387 47778.239 47778.239 1272.7937 1272.7937 Loop time of 54.3503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.097 hours/ns, 18.399 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.054 | 54.054 | 54.054 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081032 | 0.081032 | 0.081032 | 0.0 | 0.15 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.19566 | 0.19566 | 0.19566 | 0.0 | 0.36 Other | | 0.01991 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311624.0 ave 311624 max 311624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311624 Ave neighs/atom = 77.906000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.199243623874, Press = 1.40315968141844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13899.103 -13899.103 -14029.904 -14029.904 253.04387 253.04387 47778.239 47778.239 1272.7937 1272.7937 14000 -13897.676 -13897.676 -14027.659 -14027.659 251.45962 251.45962 47769.824 47769.824 1708.4272 1708.4272 Loop time of 53.5255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.868 hours/ns, 18.683 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.217 | 53.217 | 53.217 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040423 | 0.040423 | 0.040423 | 0.0 | 0.08 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.22813 | 0.22813 | 0.22813 | 0.0 | 0.43 Other | | 0.03995 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311604.0 ave 311604 max 311604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311604 Ave neighs/atom = 77.901000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.407317607535, Press = -0.955626541347707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13897.676 -13897.676 -14027.659 -14027.659 251.45962 251.45962 47769.824 47769.824 1708.4272 1708.4272 15000 -13898.712 -13898.712 -14029.58 -14029.58 253.17226 253.17226 47774.275 47774.275 1493.0404 1493.0404 Loop time of 52.608 on 1 procs for 1000 steps with 4000 atoms Performance: 1.642 ns/day, 14.613 hours/ns, 19.009 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.373 | 52.373 | 52.373 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045572 | 0.045572 | 0.045572 | 0.0 | 0.09 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16993 | 0.16993 | 0.16993 | 0.0 | 0.32 Other | | 0.01971 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311626.0 ave 311626 max 311626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311626 Ave neighs/atom = 77.906500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.362237629863, Press = -1.73349277792779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13898.712 -13898.712 -14029.58 -14029.58 253.17226 253.17226 47774.275 47774.275 1493.0404 1493.0404 16000 -13897.927 -13897.927 -14029.16 -14029.16 253.87958 253.87958 47801.402 47801.402 713.07366 713.07366 Loop time of 50.8259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.118 hours/ns, 19.675 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.577 | 50.577 | 50.577 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040124 | 0.040124 | 0.040124 | 0.0 | 0.08 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18885 | 0.18885 | 0.18885 | 0.0 | 0.37 Other | | 0.01984 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311580.0 ave 311580 max 311580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311580 Ave neighs/atom = 77.895000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.356532269629, Press = -2.66192560266485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13897.927 -13897.927 -14029.16 -14029.16 253.87958 253.87958 47801.402 47801.402 713.07366 713.07366 17000 -13900.903 -13900.903 -14028.277 -14028.277 246.41429 246.41429 47820.97 47820.97 209.16751 209.16751 Loop time of 51.5765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.675 ns/day, 14.327 hours/ns, 19.389 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.289 | 51.289 | 51.289 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080102 | 0.080102 | 0.080102 | 0.0 | 0.16 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.18748 | 0.18748 | 0.18748 | 0.0 | 0.36 Other | | 0.01965 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311568.0 ave 311568 max 311568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311568 Ave neighs/atom = 77.892000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.34524693318, Press = -1.47187170387232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13900.903 -13900.903 -14028.277 -14028.277 246.41429 246.41429 47820.97 47820.97 209.16751 209.16751 18000 -13898.563 -13898.563 -14028.92 -14028.92 252.18437 252.18437 47834.388 47834.388 -220.77476 -220.77476 Loop time of 54.4899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.136 hours/ns, 18.352 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.203 | 54.203 | 54.203 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059939 | 0.059939 | 0.059939 | 0.0 | 0.11 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.20712 | 0.20712 | 0.20712 | 0.0 | 0.38 Other | | 0.0196 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311554.0 ave 311554 max 311554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311554 Ave neighs/atom = 77.888500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.362012146381, Press = -0.465057689960249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13898.563 -13898.563 -14028.92 -14028.92 252.18437 252.18437 47834.388 47834.388 -220.77476 -220.77476 19000 -13898.373 -13898.373 -14026.447 -14026.447 247.76725 247.76725 47827.656 47827.656 203.13299 203.13299 Loop time of 54.6719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.187 hours/ns, 18.291 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.383 | 54.383 | 54.383 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040775 | 0.040775 | 0.040775 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.22702 | 0.22702 | 0.22702 | 0.0 | 0.42 Other | | 0.02073 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311622.0 ave 311622 max 311622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311622 Ave neighs/atom = 77.905500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.302020950627, Press = 0.699763628148019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13898.373 -13898.373 -14026.447 -14026.447 247.76725 247.76725 47827.656 47827.656 203.13299 203.13299 20000 -13900.878 -13900.878 -14029.669 -14029.669 249.15407 249.15407 47825.262 47825.262 -76.302164 -76.302164 Loop time of 53.7371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.927 hours/ns, 18.609 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.41 | 53.41 | 53.41 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060167 | 0.060167 | 0.060167 | 0.0 | 0.11 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.24747 | 0.24747 | 0.24747 | 0.0 | 0.46 Other | | 0.01976 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311574.0 ave 311574 max 311574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311574 Ave neighs/atom = 77.893500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.287123270977, Press = 0.476387017366851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13900.878 -13900.878 -14029.669 -14029.669 249.15407 249.15407 47825.262 47825.262 -76.302164 -76.302164 21000 -13897.601 -13897.601 -14027.788 -14027.788 251.85599 251.85599 47815.575 47815.575 482.30354 482.30354 Loop time of 53.6784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.610 ns/day, 14.911 hours/ns, 18.629 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.409 | 53.409 | 53.409 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040531 | 0.040531 | 0.040531 | 0.0 | 0.08 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.20876 | 0.20876 | 0.20876 | 0.0 | 0.39 Other | | 0.02013 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311656.0 ave 311656 max 311656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311656 Ave neighs/atom = 77.914000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.222658758598, Press = 1.44676923965398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13897.601 -13897.601 -14027.788 -14027.788 251.85599 251.85599 47815.575 47815.575 482.30354 482.30354 22000 -13902.554 -13902.554 -14031.74 -14031.74 249.91764 249.91764 47778.818 47778.818 1046.4067 1046.4067 Loop time of 53.9377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.602 ns/day, 14.983 hours/ns, 18.540 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.71 | 53.71 | 53.71 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039873 | 0.039873 | 0.039873 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16789 | 0.16789 | 0.16789 | 0.0 | 0.31 Other | | 0.01988 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311612.0 ave 311612 max 311612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311612 Ave neighs/atom = 77.903000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.128270107862, Press = 1.68641565305275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13902.554 -13902.554 -14031.74 -14031.74 249.91764 249.91764 47778.818 47778.818 1046.4067 1046.4067 23000 -13895.596 -13895.596 -14028.005 -14028.005 256.15335 256.15335 47783.993 47783.993 1364.2683 1364.2683 Loop time of 48.746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.541 hours/ns, 20.514 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.448 | 48.448 | 48.448 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062179 | 0.062179 | 0.062179 | 0.0 | 0.13 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.21612 | 0.21612 | 0.21612 | 0.0 | 0.44 Other | | 0.02003 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311646.0 ave 311646 max 311646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311646 Ave neighs/atom = 77.911500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.118242528281, Press = 0.99387671848007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13895.596 -13895.596 -14028.005 -14028.005 256.15335 256.15335 47783.993 47783.993 1364.2683 1364.2683 24000 -13901.569 -13901.569 -14032.716 -14032.716 253.71382 253.71382 47774.695 47774.695 1053.3995 1053.3995 Loop time of 47.35 on 1 procs for 1000 steps with 4000 atoms Performance: 1.825 ns/day, 13.153 hours/ns, 21.119 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.103 | 47.103 | 47.103 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040051 | 0.040051 | 0.040051 | 0.0 | 0.08 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.18732 | 0.18732 | 0.18732 | 0.0 | 0.40 Other | | 0.01959 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311568.0 ave 311568 max 311568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311568 Ave neighs/atom = 77.892000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 47826.2023476424 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0