# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56183634698391*${_u_distance} variable latticeconst_converted equal 3.56183634698391*1 lattice fcc ${latticeconst_converted} lattice fcc 3.56183634698391 Lattice spacing in x,y,z = 3.56184 3.56184 3.56184 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.6184 35.6184 35.6184) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000761032 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ni__MO_322509103239_004 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45187.8714023765 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45187.8714023765/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45187.8714023765/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45187.8714023765/(1*1*${_u_distance}) variable V0_metal equal 45187.8714023765/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45187.8714023765*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45187.8714023765 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15597.629 -15597.629 -15759.499 -15759.499 313.15 313.15 45187.871 45187.871 3826.1776 3826.1776 1000 -15424.541 -15424.541 -15594.258 -15594.258 328.32798 328.32798 45526.113 45526.113 1685.5753 1685.5753 Loop time of 23.8427 on 1 procs for 1000 steps with 4000 atoms Performance: 3.624 ns/day, 6.623 hours/ns, 41.942 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.416 | 23.416 | 23.416 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094431 | 0.094431 | 0.094431 | 0.0 | 0.40 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.30536 | 0.30536 | 0.30536 | 0.0 | 1.28 Other | | 0.02731 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15424.541 -15424.541 -15594.258 -15594.258 328.32798 328.32798 45526.113 45526.113 1685.5753 1685.5753 2000 -15436.831 -15436.831 -15591.665 -15591.665 299.53621 299.53621 45554.115 45554.115 324.03775 324.03775 Loop time of 25.5034 on 1 procs for 1000 steps with 4000 atoms Performance: 3.388 ns/day, 7.084 hours/ns, 39.210 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.114 | 25.114 | 25.114 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098486 | 0.098486 | 0.098486 | 0.0 | 0.39 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.26401 | 0.26401 | 0.26401 | 0.0 | 1.04 Other | | 0.02693 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891398 ave 891398 max 891398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891398 Ave neighs/atom = 222.85 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15436.831 -15436.831 -15591.665 -15591.665 299.53621 299.53621 45554.115 45554.115 324.03775 324.03775 3000 -15432.043 -15432.043 -15592.944 -15592.944 311.2751 311.2751 45578.22 45578.22 -445.66614 -445.66614 Loop time of 24.356 on 1 procs for 1000 steps with 4000 atoms Performance: 3.547 ns/day, 6.766 hours/ns, 41.058 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.951 | 23.951 | 23.951 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086688 | 0.086688 | 0.086688 | 0.0 | 0.36 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.28984 | 0.28984 | 0.28984 | 0.0 | 1.19 Other | | 0.02817 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890396 ave 890396 max 890396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890396 Ave neighs/atom = 222.599 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15432.043 -15432.043 -15592.944 -15592.944 311.2751 311.2751 45578.22 45578.22 -445.66614 -445.66614 4000 -15433.067 -15433.067 -15592.291 -15592.291 308.02946 308.02946 45589.199 45589.199 -824.52168 -824.52168 Loop time of 25.2541 on 1 procs for 1000 steps with 4000 atoms Performance: 3.421 ns/day, 7.015 hours/ns, 39.597 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.777 | 24.777 | 24.777 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1023 | 0.1023 | 0.1023 | 0.0 | 0.41 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.34686 | 0.34686 | 0.34686 | 0.0 | 1.37 Other | | 0.02777 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890704 ave 890704 max 890704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890704 Ave neighs/atom = 222.676 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15433.067 -15433.067 -15592.291 -15592.291 308.02946 308.02946 45589.199 45589.199 -824.52168 -824.52168 5000 -15433.289 -15433.289 -15593.425 -15593.425 309.79311 309.79311 45598.296 45598.296 -1144.7549 -1144.7549 Loop time of 23.6344 on 1 procs for 1000 steps with 4000 atoms Performance: 3.656 ns/day, 6.565 hours/ns, 42.311 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.223 | 23.223 | 23.223 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090538 | 0.090538 | 0.090538 | 0.0 | 0.38 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29368 | 0.29368 | 0.29368 | 0.0 | 1.24 Other | | 0.02683 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890590 ave 890590 max 890590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890590 Ave neighs/atom = 222.648 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.08359226194, Press = 464.163568345687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15433.289 -15433.289 -15593.425 -15593.425 309.79311 309.79311 45598.296 45598.296 -1144.7549 -1144.7549 6000 -15431.996 -15431.996 -15594.568 -15594.568 314.50565 314.50565 45587.834 45587.834 -829.02215 -829.02215 Loop time of 27.0663 on 1 procs for 1000 steps with 4000 atoms Performance: 3.192 ns/day, 7.518 hours/ns, 36.946 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.627 | 26.627 | 26.627 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073156 | 0.073156 | 0.073156 | 0.0 | 0.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3233 | 0.3233 | 0.3233 | 0.0 | 1.19 Other | | 0.04324 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890696 ave 890696 max 890696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890696 Ave neighs/atom = 222.674 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.502658186106, Press = 84.7898706823189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15431.996 -15431.996 -15594.568 -15594.568 314.50565 314.50565 45587.834 45587.834 -829.02215 -829.02215 7000 -15434.002 -15434.002 -15597.617 -15597.617 316.52374 316.52374 45534.183 45534.183 1094.9444 1094.9444 Loop time of 27.1488 on 1 procs for 1000 steps with 4000 atoms Performance: 3.182 ns/day, 7.541 hours/ns, 36.834 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.772 | 26.772 | 26.772 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087172 | 0.087172 | 0.087172 | 0.0 | 0.32 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26154 | 0.26154 | 0.26154 | 0.0 | 0.96 Other | | 0.02801 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890924 ave 890924 max 890924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890924 Ave neighs/atom = 222.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.155330228643, Press = 48.0713926549596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15434.002 -15434.002 -15597.617 -15597.617 316.52374 316.52374 45534.183 45534.183 1094.9444 1094.9444 8000 -15431.034 -15431.034 -15592.591 -15592.591 312.5426 312.5426 45532.994 45532.994 1382.9988 1382.9988 Loop time of 26.5727 on 1 procs for 1000 steps with 4000 atoms Performance: 3.251 ns/day, 7.381 hours/ns, 37.633 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.14 | 26.14 | 26.14 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098273 | 0.098273 | 0.098273 | 0.0 | 0.37 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29408 | 0.29408 | 0.29408 | 0.0 | 1.11 Other | | 0.04065 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891750 ave 891750 max 891750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891750 Ave neighs/atom = 222.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.690583798456, Press = 17.1322156570685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15431.034 -15431.034 -15592.591 -15592.591 312.5426 312.5426 45532.994 45532.994 1382.9988 1382.9988 9000 -15438.596 -15438.596 -15596.007 -15596.007 304.52296 304.52296 45540.333 45540.333 816.34164 816.34164 Loop time of 24.2025 on 1 procs for 1000 steps with 4000 atoms Performance: 3.570 ns/day, 6.723 hours/ns, 41.318 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.794 | 23.794 | 23.794 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073999 | 0.073999 | 0.073999 | 0.0 | 0.31 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29325 | 0.29325 | 0.29325 | 0.0 | 1.21 Other | | 0.04105 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891374 ave 891374 max 891374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891374 Ave neighs/atom = 222.844 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.422353751459, Press = 8.77499923929841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15438.596 -15438.596 -15596.007 -15596.007 304.52296 304.52296 45540.333 45540.333 816.34164 816.34164 10000 -15432.119 -15432.119 -15595.384 -15595.384 315.84831 315.84831 45554.326 45554.326 426.89182 426.89182 Loop time of 24.1716 on 1 procs for 1000 steps with 4000 atoms Performance: 3.574 ns/day, 6.714 hours/ns, 41.371 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.702 | 23.702 | 23.702 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1027 | 0.1027 | 0.1027 | 0.0 | 0.42 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.3256 | 0.3256 | 0.3256 | 0.0 | 1.35 Other | | 0.04138 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891356 ave 891356 max 891356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891356 Ave neighs/atom = 222.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.416458095049, Press = 3.80075087338993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15432.119 -15432.119 -15595.384 -15595.384 315.84831 315.84831 45554.326 45554.326 426.89182 426.89182 11000 -15435.912 -15435.912 -15595.449 -15595.449 308.63662 308.63662 45558.552 45558.552 190.83801 190.83801 Loop time of 24.1667 on 1 procs for 1000 steps with 4000 atoms Performance: 3.575 ns/day, 6.713 hours/ns, 41.379 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.72 | 23.72 | 23.72 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08856 | 0.08856 | 0.08856 | 0.0 | 0.37 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.3267 | 0.3267 | 0.3267 | 0.0 | 1.35 Other | | 0.03156 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891172 ave 891172 max 891172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891172 Ave neighs/atom = 222.793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.164277619365, Press = 0.970484573802442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15435.912 -15435.912 -15595.449 -15595.449 308.63662 308.63662 45558.552 45558.552 190.83801 190.83801 12000 -15433.75 -15433.75 -15593.642 -15593.642 309.3221 309.3221 45594.113 45594.113 -1017.3233 -1017.3233 Loop time of 26.1175 on 1 procs for 1000 steps with 4000 atoms Performance: 3.308 ns/day, 7.255 hours/ns, 38.288 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.675 | 25.675 | 25.675 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073263 | 0.073263 | 0.073263 | 0.0 | 0.28 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.32426 | 0.32426 | 0.32426 | 0.0 | 1.24 Other | | 0.04526 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891076 ave 891076 max 891076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891076 Ave neighs/atom = 222.769 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.21083533887, Press = -2.42825084612759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15433.75 -15433.75 -15593.642 -15593.642 309.3221 309.3221 45594.113 45594.113 -1017.3233 -1017.3233 13000 -15429.423 -15429.423 -15594.797 -15594.797 319.92697 319.92697 45637.715 45637.715 -2657.1987 -2657.1987 Loop time of 22.7554 on 1 procs for 1000 steps with 4000 atoms Performance: 3.797 ns/day, 6.321 hours/ns, 43.946 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.382 | 22.382 | 22.382 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07373 | 0.07373 | 0.07373 | 0.0 | 0.32 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.27163 | 0.27163 | 0.27163 | 0.0 | 1.19 Other | | 0.02798 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891066 ave 891066 max 891066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891066 Ave neighs/atom = 222.767 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.225014616323, Press = 0.696992617900872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15429.423 -15429.423 -15594.797 -15594.797 319.92697 319.92697 45637.715 45637.715 -2657.1987 -2657.1987 14000 -15433.822 -15433.822 -15594.538 -15594.538 310.91659 310.91659 45613.423 45613.423 -1800.8555 -1800.8555 Loop time of 21.4164 on 1 procs for 1000 steps with 4000 atoms Performance: 4.034 ns/day, 5.949 hours/ns, 46.693 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.068 | 21.068 | 21.068 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073372 | 0.073372 | 0.073372 | 0.0 | 0.34 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.23448 | 0.23448 | 0.23448 | 0.0 | 1.09 Other | | 0.04023 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890534 ave 890534 max 890534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890534 Ave neighs/atom = 222.633 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.312938030418, Press = 5.91751007558444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15433.822 -15433.822 -15594.538 -15594.538 310.91659 310.91659 45613.423 45613.423 -1800.8555 -1800.8555 15000 -15433.504 -15433.504 -15597.007 -15597.007 316.30788 316.30788 45573.842 45573.842 -379.97745 -379.97745 Loop time of 25.2447 on 1 procs for 1000 steps with 4000 atoms Performance: 3.423 ns/day, 7.012 hours/ns, 39.612 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.784 | 24.784 | 24.784 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089324 | 0.089324 | 0.089324 | 0.0 | 0.35 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.34349 | 0.34349 | 0.34349 | 0.0 | 1.36 Other | | 0.02766 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890760 ave 890760 max 890760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890760 Ave neighs/atom = 222.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.392725872164, Press = 5.23492748202556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15433.504 -15433.504 -15597.007 -15597.007 316.30788 316.30788 45573.842 45573.842 -379.97745 -379.97745 16000 -15430.448 -15430.448 -15593.521 -15593.521 315.47594 315.47594 45567.078 45567.078 35.802914 35.802914 Loop time of 26.1962 on 1 procs for 1000 steps with 4000 atoms Performance: 3.298 ns/day, 7.277 hours/ns, 38.173 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.763 | 25.763 | 25.763 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099152 | 0.099152 | 0.099152 | 0.0 | 0.38 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29384 | 0.29384 | 0.29384 | 0.0 | 1.12 Other | | 0.04058 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891198 ave 891198 max 891198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891198 Ave neighs/atom = 222.799 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.492524237979, Press = 4.12758179035863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15430.448 -15430.448 -15593.521 -15593.521 315.47594 315.47594 45567.078 45567.078 35.802914 35.802914 17000 -15434.221 -15434.221 -15593.819 -15593.819 308.75206 308.75206 45545.864 45545.864 718.17644 718.17644 Loop time of 22.2951 on 1 procs for 1000 steps with 4000 atoms Performance: 3.875 ns/day, 6.193 hours/ns, 44.853 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.884 | 21.884 | 21.884 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073696 | 0.073696 | 0.073696 | 0.0 | 0.33 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.2733 | 0.2733 | 0.2733 | 0.0 | 1.23 Other | | 0.06395 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890866 ave 890866 max 890866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890866 Ave neighs/atom = 222.716 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.713263300667, Press = 3.75460374555379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15434.221 -15434.221 -15593.819 -15593.819 308.75206 308.75206 45545.864 45545.864 718.17644 718.17644 18000 -15431.358 -15431.358 -15595.437 -15595.437 317.42137 317.42137 45533.966 45533.966 1206.2102 1206.2102 Loop time of 21.8106 on 1 procs for 1000 steps with 4000 atoms Performance: 3.961 ns/day, 6.059 hours/ns, 45.849 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.444 | 21.444 | 21.444 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086561 | 0.086561 | 0.086561 | 0.0 | 0.40 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.25177 | 0.25177 | 0.25177 | 0.0 | 1.15 Other | | 0.02817 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891182 ave 891182 max 891182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891182 Ave neighs/atom = 222.796 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.841673860548, Press = 2.60792403962231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15431.358 -15431.358 -15595.437 -15595.437 317.42137 317.42137 45533.966 45533.966 1206.2102 1206.2102 19000 -15435.268 -15435.268 -15595.163 -15595.163 309.32762 309.32762 45521.207 45521.207 1663.9894 1663.9894 Loop time of 23.2988 on 1 procs for 1000 steps with 4000 atoms Performance: 3.708 ns/day, 6.472 hours/ns, 42.921 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.916 | 22.916 | 22.916 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098721 | 0.098721 | 0.098721 | 0.0 | 0.42 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.25613 | 0.25613 | 0.25613 | 0.0 | 1.10 Other | | 0.02783 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891414 ave 891414 max 891414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891414 Ave neighs/atom = 222.853 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.985231154026, Press = -0.539146937712562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15435.268 -15435.268 -15595.163 -15595.163 309.32762 309.32762 45521.207 45521.207 1663.9894 1663.9894 20000 -15431.329 -15431.329 -15592.075 -15592.075 310.97433 310.97433 45563.691 45563.691 222.76716 222.76716 Loop time of 24.8738 on 1 procs for 1000 steps with 4000 atoms Performance: 3.474 ns/day, 6.909 hours/ns, 40.203 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.449 | 24.449 | 24.449 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072833 | 0.072833 | 0.072833 | 0.0 | 0.29 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.31188 | 0.31188 | 0.31188 | 0.0 | 1.25 Other | | 0.04043 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891432 ave 891432 max 891432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891432 Ave neighs/atom = 222.858 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.03118332907, Press = -2.20035292229229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15431.329 -15431.329 -15592.075 -15592.075 310.97433 310.97433 45563.691 45563.691 222.76716 222.76716 21000 -15435.185 -15435.185 -15594.51 -15594.51 308.22515 308.22515 45589.581 45589.581 -956.21822 -956.21822 Loop time of 22.5345 on 1 procs for 1000 steps with 4000 atoms Performance: 3.834 ns/day, 6.260 hours/ns, 44.376 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.131 | 22.131 | 22.131 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10025 | 0.10025 | 0.10025 | 0.0 | 0.44 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.27487 | 0.27487 | 0.27487 | 0.0 | 1.22 Other | | 0.02796 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890946 ave 890946 max 890946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890946 Ave neighs/atom = 222.737 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.00350212054, Press = -0.437835464020108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15435.185 -15435.185 -15594.51 -15594.51 308.22515 308.22515 45589.581 45589.581 -956.21822 -956.21822 22000 -15432.594 -15432.594 -15594.663 -15594.663 313.5323 313.5323 45583.339 45583.339 -615.38247 -615.38247 Loop time of 24.255 on 1 procs for 1000 steps with 4000 atoms Performance: 3.562 ns/day, 6.738 hours/ns, 41.229 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.831 | 23.831 | 23.831 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085168 | 0.085168 | 0.085168 | 0.0 | 0.35 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30659 | 0.30659 | 0.30659 | 0.0 | 1.26 Other | | 0.0327 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891024 ave 891024 max 891024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891024 Ave neighs/atom = 222.756 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.039799279838, Press = 1.66573665039908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15432.594 -15432.594 -15594.663 -15594.663 313.5323 313.5323 45583.339 45583.339 -615.38247 -615.38247 23000 -15436.503 -15436.503 -15597.472 -15597.472 311.40677 311.40677 45570.454 45570.454 -387.21823 -387.21823 Loop time of 25.4417 on 1 procs for 1000 steps with 4000 atoms Performance: 3.396 ns/day, 7.067 hours/ns, 39.306 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.995 | 24.995 | 24.995 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086745 | 0.086745 | 0.086745 | 0.0 | 0.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33166 | 0.33166 | 0.33166 | 0.0 | 1.30 Other | | 0.02807 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891128 ave 891128 max 891128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891128 Ave neighs/atom = 222.782 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.910497102643, Press = 2.28197766550955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15436.503 -15436.503 -15597.472 -15597.472 311.40677 311.40677 45570.454 45570.454 -387.21823 -387.21823 24000 -15435.534 -15435.534 -15594.477 -15594.477 307.48601 307.48601 45556.303 45556.303 287.55627 287.55627 Loop time of 25.2284 on 1 procs for 1000 steps with 4000 atoms Performance: 3.425 ns/day, 7.008 hours/ns, 39.638 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.813 | 24.813 | 24.813 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072678 | 0.072678 | 0.072678 | 0.0 | 0.29 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.30235 | 0.30235 | 0.30235 | 0.0 | 1.20 Other | | 0.04054 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891198 ave 891198 max 891198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891198 Ave neighs/atom = 222.799 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.912831324736, Press = 2.84156009099232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15435.534 -15435.534 -15594.477 -15594.477 307.48601 307.48601 45556.303 45556.303 287.55627 287.55627 25000 -15431.995 -15431.995 -15595.543 -15595.543 316.39346 316.39346 45535.452 45535.452 1133.4525 1133.4525 Loop time of 24.0514 on 1 procs for 1000 steps with 4000 atoms Performance: 3.592 ns/day, 6.681 hours/ns, 41.578 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.613 | 23.613 | 23.613 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07304 | 0.07304 | 0.07304 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33777 | 0.33777 | 0.33777 | 0.0 | 1.40 Other | | 0.02746 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891016 ave 891016 max 891016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891016 Ave neighs/atom = 222.754 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.908905862438, Press = 2.52822508261105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15431.995 -15431.995 -15595.543 -15595.543 316.39346 316.39346 45535.452 45535.452 1133.4525 1133.4525 26000 -15428.547 -15428.547 -15594.284 -15594.284 320.63038 320.63038 45517.385 45517.385 1978.4883 1978.4883 Loop time of 24.1703 on 1 procs for 1000 steps with 4000 atoms Performance: 3.575 ns/day, 6.714 hours/ns, 41.373 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.713 | 23.713 | 23.713 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073534 | 0.073534 | 0.073534 | 0.0 | 0.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.3414 | 0.3414 | 0.3414 | 0.0 | 1.41 Other | | 0.04209 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891438 ave 891438 max 891438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891438 Ave neighs/atom = 222.859 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.923236145814, Press = 1.06789385153938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15428.547 -15428.547 -15594.284 -15594.284 320.63038 320.63038 45517.385 45517.385 1978.4883 1978.4883 27000 -15432.722 -15432.722 -15597.131 -15597.131 318.0605 318.0605 45533.907 45533.907 1106.5215 1106.5215 Loop time of 23.2706 on 1 procs for 1000 steps with 4000 atoms Performance: 3.713 ns/day, 6.464 hours/ns, 42.973 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.925 | 22.925 | 22.925 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072011 | 0.072011 | 0.072011 | 0.0 | 0.31 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.24678 | 0.24678 | 0.24678 | 0.0 | 1.06 Other | | 0.02677 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891536 ave 891536 max 891536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891536 Ave neighs/atom = 222.884 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.95224742494, Press = -0.486408097808389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15432.722 -15432.722 -15597.131 -15597.131 318.0605 318.0605 45533.907 45533.907 1106.5215 1106.5215 28000 -15433.482 -15433.482 -15594.072 -15594.072 310.67326 310.67326 45567.647 45567.647 -90.128382 -90.128382 Loop time of 21.7142 on 1 procs for 1000 steps with 4000 atoms Performance: 3.979 ns/day, 6.032 hours/ns, 46.053 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.349 | 21.349 | 21.349 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072439 | 0.072439 | 0.072439 | 0.0 | 0.33 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.2654 | 0.2654 | 0.2654 | 0.0 | 1.22 Other | | 0.02693 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891504 ave 891504 max 891504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891504 Ave neighs/atom = 222.876 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.978673947826, Press = -1.05207285828927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15433.482 -15433.482 -15594.072 -15594.072 310.67326 310.67326 45567.647 45567.647 -90.128382 -90.128382 29000 -15432.033 -15432.033 -15593.008 -15593.008 311.41724 311.41724 45593.426 45593.426 -1005.8243 -1005.8243 Loop time of 23.5612 on 1 procs for 1000 steps with 4000 atoms Performance: 3.667 ns/day, 6.545 hours/ns, 42.443 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.11 | 23.11 | 23.11 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10018 | 0.10018 | 0.10018 | 0.0 | 0.43 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.32223 | 0.32223 | 0.32223 | 0.0 | 1.37 Other | | 0.02903 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891022 ave 891022 max 891022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891022 Ave neighs/atom = 222.756 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.944679246097, Press = 0.172059386033685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15432.033 -15432.033 -15593.008 -15593.008 311.41724 311.41724 45593.426 45593.426 -1005.8243 -1005.8243 30000 -15437.301 -15437.301 -15596.277 -15596.277 307.54964 307.54964 45572.758 45572.758 -540.6129 -540.6129 Loop time of 28.0367 on 1 procs for 1000 steps with 4000 atoms Performance: 3.082 ns/day, 7.788 hours/ns, 35.668 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.545 | 27.545 | 27.545 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073717 | 0.073717 | 0.073717 | 0.0 | 0.26 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.39067 | 0.39067 | 0.39067 | 0.0 | 1.39 Other | | 0.02772 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890774 ave 890774 max 890774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890774 Ave neighs/atom = 222.694 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.954041404768, Press = 0.968948156230938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15437.301 -15437.301 -15596.277 -15596.277 307.54964 307.54964 45572.758 45572.758 -540.6129 -540.6129 31000 -15431.594 -15431.594 -15592.284 -15592.284 310.86586 310.86586 45573.557 45573.557 -161.83468 -161.83468 Loop time of 22.847 on 1 procs for 1000 steps with 4000 atoms Performance: 3.782 ns/day, 6.346 hours/ns, 43.769 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.45 | 22.45 | 22.45 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074474 | 0.074474 | 0.074474 | 0.0 | 0.33 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.27669 | 0.27669 | 0.27669 | 0.0 | 1.21 Other | | 0.04575 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890990 ave 890990 max 890990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890990 Ave neighs/atom = 222.748 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.892066552415, Press = 1.06099058833317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15431.594 -15431.594 -15592.284 -15592.284 310.86586 310.86586 45573.557 45573.557 -161.83468 -161.83468 32000 -15433.972 -15433.972 -15597.052 -15597.052 315.48945 315.48945 45572.16 45572.16 -271.47789 -271.47789 Loop time of 25.5086 on 1 procs for 1000 steps with 4000 atoms Performance: 3.387 ns/day, 7.086 hours/ns, 39.202 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.063 | 25.063 | 25.063 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10483 | 0.10483 | 0.10483 | 0.0 | 0.41 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29926 | 0.29926 | 0.29926 | 0.0 | 1.17 Other | | 0.04118 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890976 ave 890976 max 890976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890976 Ave neighs/atom = 222.744 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.852698487953, Press = 1.31912028635851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15433.972 -15433.972 -15597.052 -15597.052 315.48945 315.48945 45572.16 45572.16 -271.47789 -271.47789 33000 -15438.218 -15438.218 -15598.257 -15598.257 309.60699 309.60699 45560.709 45560.709 -75.789006 -75.789006 Loop time of 22.6209 on 1 procs for 1000 steps with 4000 atoms Performance: 3.819 ns/day, 6.284 hours/ns, 44.207 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.224 | 22.224 | 22.224 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091672 | 0.091672 | 0.091672 | 0.0 | 0.41 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.2766 | 0.2766 | 0.2766 | 0.0 | 1.22 Other | | 0.02817 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891308 ave 891308 max 891308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891308 Ave neighs/atom = 222.827 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.859570550469, Press = 1.97091383733694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15438.218 -15438.218 -15598.257 -15598.257 309.60699 309.60699 45560.709 45560.709 -75.789006 -75.789006 34000 -15431.876 -15431.876 -15593.217 -15593.217 312.12476 312.12476 45533.409 45533.409 1266.0284 1266.0284 Loop time of 23.6093 on 1 procs for 1000 steps with 4000 atoms Performance: 3.660 ns/day, 6.558 hours/ns, 42.356 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.214 | 23.214 | 23.214 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10363 | 0.10363 | 0.10363 | 0.0 | 0.44 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.25169 | 0.25169 | 0.25169 | 0.0 | 1.07 Other | | 0.04015 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891306 ave 891306 max 891306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891306 Ave neighs/atom = 222.827 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.806080093408, Press = 2.21911048171786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15431.876 -15431.876 -15593.217 -15593.217 312.12476 312.12476 45533.409 45533.409 1266.0284 1266.0284 35000 -15438.667 -15438.667 -15597.654 -15597.654 307.57215 307.57215 45504.56 45504.56 2058.7203 2058.7203 Loop time of 21.4698 on 1 procs for 1000 steps with 4000 atoms Performance: 4.024 ns/day, 5.964 hours/ns, 46.577 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.059 | 21.059 | 21.059 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073061 | 0.073061 | 0.073061 | 0.0 | 0.34 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28428 | 0.28428 | 0.28428 | 0.0 | 1.32 Other | | 0.05352 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891314 ave 891314 max 891314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891314 Ave neighs/atom = 222.828 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.761597490591, Press = 1.25349377429965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15438.667 -15438.667 -15597.654 -15597.654 307.57215 307.57215 45504.56 45504.56 2058.7203 2058.7203 36000 -15433.585 -15433.585 -15594.942 -15594.942 312.1565 312.1565 45515.843 45515.843 1811.2859 1811.2859 Loop time of 21.7874 on 1 procs for 1000 steps with 4000 atoms Performance: 3.966 ns/day, 6.052 hours/ns, 45.898 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.4 | 21.4 | 21.4 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10908 | 0.10908 | 0.10908 | 0.0 | 0.50 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.24746 | 0.24746 | 0.24746 | 0.0 | 1.14 Other | | 0.03062 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891682 ave 891682 max 891682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891682 Ave neighs/atom = 222.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.757906743934, Press = -0.234166763217865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15433.585 -15433.585 -15594.942 -15594.942 312.1565 312.1565 45515.843 45515.843 1811.2859 1811.2859 37000 -15431.005 -15431.005 -15594.606 -15594.606 316.49653 316.49653 45557.628 45557.628 300.35346 300.35346 Loop time of 25.1563 on 1 procs for 1000 steps with 4000 atoms Performance: 3.435 ns/day, 6.988 hours/ns, 39.751 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.75 | 24.75 | 24.75 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085495 | 0.085495 | 0.085495 | 0.0 | 0.34 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28018 | 0.28018 | 0.28018 | 0.0 | 1.11 Other | | 0.0406 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891546 ave 891546 max 891546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891546 Ave neighs/atom = 222.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.762321407546, Press = -0.660550145207369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15431.005 -15431.005 -15594.606 -15594.606 316.49653 316.49653 45557.628 45557.628 300.35346 300.35346 38000 -15433.247 -15433.247 -15594.102 -15594.102 311.18449 311.18449 45578.283 45578.283 -389.32792 -389.32792 Loop time of 23.4223 on 1 procs for 1000 steps with 4000 atoms Performance: 3.689 ns/day, 6.506 hours/ns, 42.694 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.03 | 23.03 | 23.03 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10617 | 0.10617 | 0.10617 | 0.0 | 0.45 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.25803 | 0.25803 | 0.25803 | 0.0 | 1.10 Other | | 0.02834 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891080 ave 891080 max 891080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891080 Ave neighs/atom = 222.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.716176859221, Press = 0.0350651162300475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15433.247 -15433.247 -15594.102 -15594.102 311.18449 311.18449 45578.283 45578.283 -389.32792 -389.32792 39000 -15436.444 -15436.444 -15595.09 -15595.09 306.90998 306.90998 45573.988 45573.988 -400.8111 -400.8111 Loop time of 22.2062 on 1 procs for 1000 steps with 4000 atoms Performance: 3.891 ns/day, 6.168 hours/ns, 45.032 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.856 | 21.856 | 21.856 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072223 | 0.072223 | 0.072223 | 0.0 | 0.33 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.25113 | 0.25113 | 0.25113 | 0.0 | 1.13 Other | | 0.02703 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891090 ave 891090 max 891090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891090 Ave neighs/atom = 222.773 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.707577230372, Press = 0.561315599168579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15436.444 -15436.444 -15595.09 -15595.09 306.90998 306.90998 45573.988 45573.988 -400.8111 -400.8111 40000 -15431.418 -15431.418 -15593.565 -15593.565 313.68404 313.68404 45574.518 45574.518 -247.52288 -247.52288 Loop time of 21.3715 on 1 procs for 1000 steps with 4000 atoms Performance: 4.043 ns/day, 5.937 hours/ns, 46.791 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.968 | 20.968 | 20.968 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086117 | 0.086117 | 0.086117 | 0.0 | 0.40 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.28979 | 0.28979 | 0.28979 | 0.0 | 1.36 Other | | 0.02761 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891038 ave 891038 max 891038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891038 Ave neighs/atom = 222.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.743516548524, Press = 0.603567758284951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15431.418 -15431.418 -15593.565 -15593.565 313.68404 313.68404 45574.518 45574.518 -247.52288 -247.52288 41000 -15431.541 -15431.541 -15593.862 -15593.862 314.01982 314.01982 45581.183 45581.183 -542.57986 -542.57986 Loop time of 25.1502 on 1 procs for 1000 steps with 4000 atoms Performance: 3.435 ns/day, 6.986 hours/ns, 39.761 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.748 | 24.748 | 24.748 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088372 | 0.088372 | 0.088372 | 0.0 | 0.35 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.28579 | 0.28579 | 0.28579 | 0.0 | 1.14 Other | | 0.02794 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891038 ave 891038 max 891038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891038 Ave neighs/atom = 222.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.778674710496, Press = 0.84899366858334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15431.541 -15431.541 -15593.862 -15593.862 314.01982 314.01982 45581.183 45581.183 -542.57986 -542.57986 42000 -15432.7 -15432.7 -15595.053 -15595.053 314.08382 314.08382 45572.545 45572.545 -390.11273 -390.11273 Loop time of 20.9648 on 1 procs for 1000 steps with 4000 atoms Performance: 4.121 ns/day, 5.824 hours/ns, 47.699 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.595 | 20.595 | 20.595 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090857 | 0.090857 | 0.090857 | 0.0 | 0.43 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.25145 | 0.25145 | 0.25145 | 0.0 | 1.20 Other | | 0.02735 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890790 ave 890790 max 890790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890790 Ave neighs/atom = 222.697 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.845951120612, Press = 1.44244279332607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15432.7 -15432.7 -15595.053 -15595.053 314.08382 314.08382 45572.545 45572.545 -390.11273 -390.11273 43000 -15430.142 -15430.142 -15595.292 -15595.292 319.49384 319.49384 45536.367 45536.367 1129.0393 1129.0393 Loop time of 24.9443 on 1 procs for 1000 steps with 4000 atoms Performance: 3.464 ns/day, 6.929 hours/ns, 40.089 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.484 | 24.484 | 24.484 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074909 | 0.074909 | 0.074909 | 0.0 | 0.30 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33286 | 0.33286 | 0.33286 | 0.0 | 1.33 Other | | 0.05264 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890902 ave 890902 max 890902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890902 Ave neighs/atom = 222.726 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.842896716134, Press = 1.98542435744425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15430.142 -15430.142 -15595.292 -15595.292 319.49384 319.49384 45536.367 45536.367 1129.0393 1129.0393 44000 -15434.248 -15434.248 -15596.731 -15596.731 314.33475 314.33475 45500.089 45500.089 2440.2583 2440.2583 Loop time of 19.2189 on 1 procs for 1000 steps with 4000 atoms Performance: 4.496 ns/day, 5.339 hours/ns, 52.032 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.87 | 18.87 | 18.87 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073008 | 0.073008 | 0.073008 | 0.0 | 0.38 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.24853 | 0.24853 | 0.24853 | 0.0 | 1.29 Other | | 0.02692 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891388 ave 891388 max 891388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891388 Ave neighs/atom = 222.847 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.872937947806, Press = 1.15160807218311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15434.248 -15434.248 -15596.731 -15596.731 314.33475 314.33475 45500.089 45500.089 2440.2583 2440.2583 45000 -15431.273 -15431.273 -15593.638 -15593.638 314.10452 314.10452 45530.616 45530.616 1455.0468 1455.0468 Loop time of 19.5393 on 1 procs for 1000 steps with 4000 atoms Performance: 4.422 ns/day, 5.428 hours/ns, 51.179 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.195 | 19.195 | 19.195 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072173 | 0.072173 | 0.072173 | 0.0 | 0.37 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24506 | 0.24506 | 0.24506 | 0.0 | 1.25 Other | | 0.02722 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891700 ave 891700 max 891700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891700 Ave neighs/atom = 222.925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.932494462164, Press = -0.0184032031324566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15431.273 -15431.273 -15593.638 -15593.638 314.10452 314.10452 45530.616 45530.616 1455.0468 1455.0468 46000 -15430.135 -15430.135 -15598.412 -15598.412 325.54391 325.54391 45563.299 45563.299 6.5659344 6.5659344 Loop time of 20.6795 on 1 procs for 1000 steps with 4000 atoms Performance: 4.178 ns/day, 5.744 hours/ns, 48.357 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.327 | 20.327 | 20.327 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075166 | 0.075166 | 0.075166 | 0.0 | 0.36 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.2446 | 0.2446 | 0.2446 | 0.0 | 1.18 Other | | 0.03273 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891480 ave 891480 max 891480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891480 Ave neighs/atom = 222.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 45565.4445962693 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0