# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.079999989271163*${_u_distance} variable latticeconst_converted equal 4.079999989271163*1 lattice fcc ${latticeconst_converted} lattice fcc 4.07999998927116 Lattice spacing in x,y,z = 4.08 4.08 4.08 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.8 40.8 40.8) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000458002 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Au__MO_559016907324_000 pair_coeff * * Au mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67917.3114642103 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67917.3114642103/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67917.3114642103/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67917.3114642103/(1*1*${_u_distance}) variable V0_metal equal 67917.3114642103/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67917.3114642103*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67917.3114642103 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55 ghost atom cutoff = 7.55 binsize = 3.775, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15547.791 -15547.791 -15720 -15720 333.15 333.15 67917.311 67917.311 2708.3213 2708.3213 1000 -15350.555 -15350.555 -15528.856 -15528.856 344.93466 344.93466 68710.358 68710.358 2408.6785 2408.6785 Loop time of 11.3777 on 1 procs for 1000 steps with 4000 atoms Performance: 7.594 ns/day, 3.160 hours/ns, 87.892 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.124 | 11.124 | 11.124 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039126 | 0.039126 | 0.039126 | 0.0 | 0.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.19551 | 0.19551 | 0.19551 | 0.0 | 1.72 Other | | 0.01936 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15350.555 -15350.555 -15528.856 -15528.856 344.93466 344.93466 68710.358 68710.358 2408.6785 2408.6785 2000 -15380.076 -15380.076 -15542.25 -15542.25 313.73581 313.73581 68742.278 68742.278 88.015294 88.015294 Loop time of 10.323 on 1 procs for 1000 steps with 4000 atoms Performance: 8.370 ns/day, 2.868 hours/ns, 96.871 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.015 | 10.015 | 10.015 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050379 | 0.050379 | 0.050379 | 0.0 | 0.49 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23767 | 0.23767 | 0.23767 | 0.0 | 2.30 Other | | 0.01954 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 387832 ave 387832 max 387832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387832 Ave neighs/atom = 96.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15380.076 -15380.076 -15542.25 -15542.25 313.73581 313.73581 68742.278 68742.278 88.015294 88.015294 3000 -15360.341 -15360.341 -15537.185 -15537.185 342.1168 342.1168 68775.968 68775.968 227.2013 227.2013 Loop time of 13.6715 on 1 procs for 1000 steps with 4000 atoms Performance: 6.320 ns/day, 3.798 hours/ns, 73.145 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.259 | 13.259 | 13.259 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0591 | 0.0591 | 0.0591 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33353 | 0.33353 | 0.33353 | 0.0 | 2.44 Other | | 0.01944 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385384 ave 385384 max 385384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385384 Ave neighs/atom = 96.346 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15360.341 -15360.341 -15537.185 -15537.185 342.1168 342.1168 68775.968 68775.968 227.2013 227.2013 4000 -15372.191 -15372.191 -15540.411 -15540.411 325.43246 325.43246 68745.276 68745.276 497.57268 497.57268 Loop time of 13.8708 on 1 procs for 1000 steps with 4000 atoms Performance: 6.229 ns/day, 3.853 hours/ns, 72.094 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.495 | 13.495 | 13.495 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079003 | 0.079003 | 0.079003 | 0.0 | 0.57 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.25685 | 0.25685 | 0.25685 | 0.0 | 1.85 Other | | 0.03952 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385398 ave 385398 max 385398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385398 Ave neighs/atom = 96.3495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15372.191 -15372.191 -15540.411 -15540.411 325.43246 325.43246 68745.276 68745.276 497.57268 497.57268 5000 -15377.835 -15377.835 -15545.656 -15545.656 324.66126 324.66126 68717.722 68717.722 549.17566 549.17566 Loop time of 12.4436 on 1 procs for 1000 steps with 4000 atoms Performance: 6.943 ns/day, 3.457 hours/ns, 80.363 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.147 | 12.147 | 12.147 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039143 | 0.039143 | 0.039143 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23752 | 0.23752 | 0.23752 | 0.0 | 1.91 Other | | 0.0196 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384956 ave 384956 max 384956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384956 Ave neighs/atom = 96.239 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 329.897131360798, Press = -431.647461513209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15377.835 -15377.835 -15545.656 -15545.656 324.66126 324.66126 68717.722 68717.722 549.17566 549.17566 6000 -15364.006 -15364.006 -15539.677 -15539.677 339.84771 339.84771 68796.204 68796.204 -445.70924 -445.70924 Loop time of 12.189 on 1 procs for 1000 steps with 4000 atoms Performance: 7.088 ns/day, 3.386 hours/ns, 82.041 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.848 | 11.848 | 11.848 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059057 | 0.059057 | 0.059057 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24194 | 0.24194 | 0.24194 | 0.0 | 1.98 Other | | 0.03965 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384502 ave 384502 max 384502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384502 Ave neighs/atom = 96.1255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.924004228511, Press = -48.1851478527215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15364.006 -15364.006 -15539.677 -15539.677 339.84771 339.84771 68796.204 68796.204 -445.70924 -445.70924 7000 -15370.537 -15370.537 -15542.813 -15542.813 333.2797 333.2797 68783.395 68783.395 -595.42732 -595.42732 Loop time of 13.0227 on 1 procs for 1000 steps with 4000 atoms Performance: 6.635 ns/day, 3.617 hours/ns, 76.789 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.602 | 12.602 | 12.602 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039209 | 0.039209 | 0.039209 | 0.0 | 0.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.36186 | 0.36186 | 0.36186 | 0.0 | 2.78 Other | | 0.01945 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383620 ave 383620 max 383620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383620 Ave neighs/atom = 95.905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.933300945952, Press = -3.37887789239825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15370.537 -15370.537 -15542.813 -15542.813 333.2797 333.2797 68783.395 68783.395 -595.42732 -595.42732 8000 -15372.662 -15372.662 -15544.391 -15544.391 332.22117 332.22117 68702.999 68702.999 1152.2764 1152.2764 Loop time of 14.3384 on 1 procs for 1000 steps with 4000 atoms Performance: 6.026 ns/day, 3.983 hours/ns, 69.743 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.978 | 13.978 | 13.978 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059504 | 0.059504 | 0.059504 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28169 | 0.28169 | 0.28169 | 0.0 | 1.96 Other | | 0.01955 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383998 ave 383998 max 383998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383998 Ave neighs/atom = 95.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.942134623294, Press = -5.04991838268857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15372.662 -15372.662 -15544.391 -15544.391 332.22117 332.22117 68702.999 68702.999 1152.2764 1152.2764 9000 -15368.954 -15368.954 -15541.353 -15541.353 333.51805 333.51805 68676.372 68676.372 2104.6664 2104.6664 Loop time of 13.4419 on 1 procs for 1000 steps with 4000 atoms Performance: 6.428 ns/day, 3.734 hours/ns, 74.394 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.182 | 13.182 | 13.182 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059096 | 0.059096 | 0.059096 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1812 | 0.1812 | 0.1812 | 0.0 | 1.35 Other | | 0.01932 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385092 ave 385092 max 385092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385092 Ave neighs/atom = 96.273 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.39170600657, Press = -5.84780507490439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15368.954 -15368.954 -15541.353 -15541.353 333.51805 333.51805 68676.372 68676.372 2104.6664 2104.6664 10000 -15371.457 -15371.457 -15541.576 -15541.576 329.10752 329.10752 68698.876 68698.876 1552.8285 1552.8285 Loop time of 13.4354 on 1 procs for 1000 steps with 4000 atoms Performance: 6.431 ns/day, 3.732 hours/ns, 74.430 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.076 | 13.076 | 13.076 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098996 | 0.098996 | 0.098996 | 0.0 | 0.74 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.20085 | 0.20085 | 0.20085 | 0.0 | 1.49 Other | | 0.05931 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385594 ave 385594 max 385594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385594 Ave neighs/atom = 96.3985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.551962493696, Press = -5.75754032116409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15371.457 -15371.457 -15541.576 -15541.576 329.10752 329.10752 68698.876 68698.876 1552.8285 1552.8285 11000 -15370.499 -15370.499 -15542.192 -15542.192 332.15169 332.15169 68772.02 68772.02 -139.82177 -139.82177 Loop time of 12.0771 on 1 procs for 1000 steps with 4000 atoms Performance: 7.154 ns/day, 3.355 hours/ns, 82.802 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.798 | 11.798 | 11.798 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058567 | 0.058567 | 0.058567 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20122 | 0.20122 | 0.20122 | 0.0 | 1.67 Other | | 0.01937 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384828 ave 384828 max 384828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384828 Ave neighs/atom = 96.207 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.74652960629, Press = -7.81390631750947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15370.499 -15370.499 -15542.192 -15542.192 332.15169 332.15169 68772.02 68772.02 -139.82177 -139.82177 12000 -15364.387 -15364.387 -15536.97 -15536.97 333.87241 333.87241 68817.91 68817.91 -731.69332 -731.69332 Loop time of 12.1012 on 1 procs for 1000 steps with 4000 atoms Performance: 7.140 ns/day, 3.361 hours/ns, 82.637 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.861 | 11.861 | 11.861 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038843 | 0.038843 | 0.038843 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18176 | 0.18176 | 0.18176 | 0.0 | 1.50 Other | | 0.01935 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383972 ave 383972 max 383972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383972 Ave neighs/atom = 95.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.99051372257, Press = -7.85585175334723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15364.387 -15364.387 -15536.97 -15536.97 333.87241 333.87241 68817.91 68817.91 -731.69332 -731.69332 13000 -15369.971 -15369.971 -15542.662 -15542.662 334.08368 334.08368 68742.359 68742.359 400.46122 400.46122 Loop time of 12.2478 on 1 procs for 1000 steps with 4000 atoms Performance: 7.054 ns/day, 3.402 hours/ns, 81.647 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.927 | 11.927 | 11.927 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059037 | 0.059037 | 0.059037 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2422 | 0.2422 | 0.2422 | 0.0 | 1.98 Other | | 0.01957 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384002 ave 384002 max 384002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384002 Ave neighs/atom = 96.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.887634109603, Press = -6.71890100389482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15369.971 -15369.971 -15542.662 -15542.662 334.08368 334.08368 68742.359 68742.359 400.46122 400.46122 14000 -15368.589 -15368.589 -15541.023 -15541.023 333.5855 333.5855 68837.675 68837.675 -1691.9791 -1691.9791 Loop time of 14.8461 on 1 procs for 1000 steps with 4000 atoms Performance: 5.820 ns/day, 4.124 hours/ns, 67.358 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.44 | 14.44 | 14.44 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039615 | 0.039615 | 0.039615 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32696 | 0.32696 | 0.32696 | 0.0 | 2.20 Other | | 0.0399 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384378 ave 384378 max 384378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384378 Ave neighs/atom = 96.0945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.9053157663, Press = -3.95915348853276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15368.589 -15368.589 -15541.023 -15541.023 333.5855 333.5855 68837.675 68837.675 -1691.9791 -1691.9791 15000 -15369.004 -15369.004 -15542.839 -15542.839 336.29571 336.29571 68754.909 68754.909 153.11042 153.11042 Loop time of 15.1797 on 1 procs for 1000 steps with 4000 atoms Performance: 5.692 ns/day, 4.217 hours/ns, 65.877 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.818 | 14.818 | 14.818 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039447 | 0.039447 | 0.039447 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28229 | 0.28229 | 0.28229 | 0.0 | 1.86 Other | | 0.03969 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383228 ave 383228 max 383228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383228 Ave neighs/atom = 95.807 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.896546799215, Press = -0.85655287637803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15369.004 -15369.004 -15542.839 -15542.839 336.29571 336.29571 68754.909 68754.909 153.11042 153.11042 16000 -15366.104 -15366.104 -15538.105 -15538.105 332.74646 332.74646 68800.589 68800.589 -451.81877 -451.81877 Loop time of 15.0257 on 1 procs for 1000 steps with 4000 atoms Performance: 5.750 ns/day, 4.174 hours/ns, 66.553 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.603 | 14.603 | 14.603 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088567 | 0.088567 | 0.088567 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29392 | 0.29392 | 0.29392 | 0.0 | 1.96 Other | | 0.03979 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384016 ave 384016 max 384016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384016 Ave neighs/atom = 96.004 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.948670833522, Press = -0.958305570117057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15366.104 -15366.104 -15538.105 -15538.105 332.74646 332.74646 68800.589 68800.589 -451.81877 -451.81877 17000 -15370.56 -15370.56 -15542.757 -15542.757 333.12613 333.12613 68751.458 68751.458 222.31532 222.31532 Loop time of 15.4572 on 1 procs for 1000 steps with 4000 atoms Performance: 5.590 ns/day, 4.294 hours/ns, 64.695 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.114 | 15.114 | 15.114 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059456 | 0.059456 | 0.059456 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24405 | 0.24405 | 0.24405 | 0.0 | 1.58 Other | | 0.03962 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383762 ave 383762 max 383762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383762 Ave neighs/atom = 95.9405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.099295534899, Press = -2.21714578583458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15370.56 -15370.56 -15542.757 -15542.757 333.12613 333.12613 68751.458 68751.458 222.31532 222.31532 18000 -15366.419 -15366.419 -15540.131 -15540.131 336.05681 336.05681 68754.261 68754.261 414.13071 414.13071 Loop time of 16.6304 on 1 procs for 1000 steps with 4000 atoms Performance: 5.195 ns/day, 4.620 hours/ns, 60.131 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.306 | 16.306 | 16.306 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039715 | 0.039715 | 0.039715 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24476 | 0.24476 | 0.24476 | 0.0 | 1.47 Other | | 0.03975 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384370 ave 384370 max 384370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384370 Ave neighs/atom = 96.0925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.160073847686, Press = -3.08021992297539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15366.419 -15366.419 -15540.131 -15540.131 336.05681 336.05681 68754.261 68754.261 414.13071 414.13071 19000 -15365.461 -15365.461 -15541.185 -15541.185 339.95009 339.95009 68742.907 68742.907 537.44419 537.44419 Loop time of 19.2464 on 1 procs for 1000 steps with 4000 atoms Performance: 4.489 ns/day, 5.346 hours/ns, 51.958 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.661 | 18.661 | 18.661 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080018 | 0.080018 | 0.080018 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44516 | 0.44516 | 0.44516 | 0.0 | 2.31 Other | | 0.05995 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384242 ave 384242 max 384242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384242 Ave neighs/atom = 96.0605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.142215581521, Press = -0.632045471365943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15365.461 -15365.461 -15541.185 -15541.185 339.95009 339.95009 68742.907 68742.907 537.44419 537.44419 20000 -15377.551 -15377.551 -15545.152 -15545.152 324.23557 324.23557 68738.241 68738.241 129.93193 129.93193 Loop time of 18.7636 on 1 procs for 1000 steps with 4000 atoms Performance: 4.605 ns/day, 5.212 hours/ns, 53.295 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.301 | 18.301 | 18.301 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079061 | 0.079061 | 0.079061 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34342 | 0.34342 | 0.34342 | 0.0 | 1.83 Other | | 0.03969 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384902 ave 384902 max 384902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384902 Ave neighs/atom = 96.2255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.180763127107, Press = -3.85771192747398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15377.551 -15377.551 -15545.152 -15545.152 324.23557 324.23557 68738.241 68738.241 129.93193 129.93193 21000 -15370.668 -15370.668 -15543.34 -15543.34 334.04613 334.04613 68824.302 68824.302 -1649.0348 -1649.0348 Loop time of 18.4069 on 1 procs for 1000 steps with 4000 atoms Performance: 4.694 ns/day, 5.113 hours/ns, 54.327 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.87 | 17.87 | 17.87 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1303 | 0.1303 | 0.1303 | 0.0 | 0.71 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32684 | 0.32684 | 0.32684 | 0.0 | 1.78 Other | | 0.08015 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384142 ave 384142 max 384142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384142 Ave neighs/atom = 96.0355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.103972559393, Press = -4.50487802232466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15370.668 -15370.668 -15543.34 -15543.34 334.04613 334.04613 68824.302 68824.302 -1649.0348 -1649.0348 22000 -15367.033 -15367.033 -15540.36 -15540.36 335.31388 335.31388 68783.926 68783.926 -458.05917 -458.05917 Loop time of 19.345 on 1 procs for 1000 steps with 4000 atoms Performance: 4.466 ns/day, 5.374 hours/ns, 51.693 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.891 | 18.891 | 18.891 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099926 | 0.099926 | 0.099926 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33459 | 0.33459 | 0.33459 | 0.0 | 1.73 Other | | 0.01952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383516 ave 383516 max 383516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383516 Ave neighs/atom = 95.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.175642983618, Press = -2.32352899750401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15367.033 -15367.033 -15540.36 -15540.36 335.31388 335.31388 68783.926 68783.926 -458.05917 -458.05917 23000 -15375.763 -15375.763 -15547.132 -15547.132 331.52575 331.52575 68777.164 68777.164 -926.05872 -926.05872 Loop time of 19.0056 on 1 procs for 1000 steps with 4000 atoms Performance: 4.546 ns/day, 5.279 hours/ns, 52.616 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.418 | 18.418 | 18.418 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09971 | 0.09971 | 0.09971 | 0.0 | 0.52 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.46777 | 0.46777 | 0.46777 | 0.0 | 2.46 Other | | 0.02011 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384730 ave 384730 max 384730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384730 Ave neighs/atom = 96.1825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.094076411216, Press = -0.963215331532383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15375.763 -15375.763 -15547.132 -15547.132 331.52575 331.52575 68777.164 68777.164 -926.05872 -926.05872 24000 -15362.054 -15362.054 -15535.753 -15535.753 336.03336 336.03336 68835.053 68835.053 -1125.5562 -1125.5562 Loop time of 18.3467 on 1 procs for 1000 steps with 4000 atoms Performance: 4.709 ns/day, 5.096 hours/ns, 54.506 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.879 | 17.879 | 17.879 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060068 | 0.060068 | 0.060068 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3476 | 0.3476 | 0.3476 | 0.0 | 1.89 Other | | 0.06003 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384000 ave 384000 max 384000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384000 Ave neighs/atom = 96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.081448126562, Press = -1.98519779409547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15362.054 -15362.054 -15535.753 -15535.753 336.03336 336.03336 68835.053 68835.053 -1125.5562 -1125.5562 25000 -15372.208 -15372.208 -15541.573 -15541.573 327.6483 327.6483 68792.918 68792.918 -746.47983 -746.47983 Loop time of 18.3449 on 1 procs for 1000 steps with 4000 atoms Performance: 4.710 ns/day, 5.096 hours/ns, 54.511 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.879 | 17.879 | 17.879 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060172 | 0.060172 | 0.060172 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38533 | 0.38533 | 0.38533 | 0.0 | 2.10 Other | | 0.02006 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384148 ave 384148 max 384148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384148 Ave neighs/atom = 96.037 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.051375011948, Press = 0.882142074768191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15372.208 -15372.208 -15541.573 -15541.573 327.6483 327.6483 68792.918 68792.918 -746.47983 -746.47983 26000 -15367.5 -15367.5 -15539.388 -15539.388 332.52885 332.52885 68794.595 68794.595 -447.41763 -447.41763 Loop time of 19.4215 on 1 procs for 1000 steps with 4000 atoms Performance: 4.449 ns/day, 5.395 hours/ns, 51.489 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.696 | 18.696 | 18.696 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13057 | 0.13057 | 0.13057 | 0.0 | 0.67 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5353 | 0.5353 | 0.5353 | 0.0 | 2.76 Other | | 0.05972 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383846 ave 383846 max 383846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383846 Ave neighs/atom = 95.9615 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 68765.0314456478 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0