# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.52000005543232*${_u_distance} variable latticeconst_converted equal 3.52000005543232*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52000005543232 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00046587 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 pair_coeff * * Ni 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 43614.2100604859 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2100604859/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2100604859/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2100604859/(1*1*${_u_distance}) variable V0_metal equal 43614.2100604859/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2100604859*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2100604859 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43614.21 43614.21 3964.2374 3964.2374 1000 -17463.155 -17463.155 -17627.337 -17627.337 317.62188 317.62188 43937.5 43937.5 394.67202 394.67202 Loop time of 41.0734 on 1 procs for 1000 steps with 4000 atoms Performance: 2.104 ns/day, 11.409 hours/ns, 24.347 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 | 40.546 | 40.546 | 40.546 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093184 | 0.093184 | 0.093184 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.39264 | 0.39264 | 0.39264 | 0.0 | 0.96 Other | | 0.04144 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17463.155 -17463.155 -17627.337 -17627.337 317.62188 317.62188 43937.5 43937.5 394.67202 394.67202 2000 -17475.917 -17475.917 -17628.002 -17628.002 294.21877 294.21877 43967.926 43967.926 -1377.119 -1377.119 Loop time of 42.7765 on 1 procs for 1000 steps with 4000 atoms Performance: 2.020 ns/day, 11.882 hours/ns, 23.377 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.144 | 42.144 | 42.144 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070734 | 0.070734 | 0.070734 | 0.0 | 0.17 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.46001 | 0.46001 | 0.46001 | 0.0 | 1.08 Other | | 0.1016 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852416 ave 852416 max 852416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852416 Ave neighs/atom = 213.104 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17475.917 -17475.917 -17628.002 -17628.002 294.21877 294.21877 43967.926 43967.926 -1377.119 -1377.119 3000 -17470.985 -17470.985 -17634.801 -17634.801 316.91263 316.91263 43943.268 43943.268 -275.04026 -275.04026 Loop time of 41.496 on 1 procs for 1000 steps with 4000 atoms Performance: 2.082 ns/day, 11.527 hours/ns, 24.099 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.022 | 41.022 | 41.022 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11325 | 0.11325 | 0.11325 | 0.0 | 0.27 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.25958 | 0.25958 | 0.25958 | 0.0 | 0.63 Other | | 0.1015 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 851650 ave 851650 max 851650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851650 Ave neighs/atom = 212.912 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17470.985 -17470.985 -17634.801 -17634.801 316.91263 316.91263 43943.268 43943.268 -275.04026 -275.04026 4000 -17470.976 -17470.976 -17638.533 -17638.533 324.15072 324.15072 43899.024 43899.024 1321.5803 1321.5803 Loop time of 40.4489 on 1 procs for 1000 steps with 4000 atoms Performance: 2.136 ns/day, 11.236 hours/ns, 24.723 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.825 | 39.825 | 39.825 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092583 | 0.092583 | 0.092583 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4702 | 0.4702 | 0.4702 | 0.0 | 1.16 Other | | 0.06138 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852526 ave 852526 max 852526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852526 Ave neighs/atom = 213.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17470.976 -17470.976 -17638.533 -17638.533 324.15072 324.15072 43899.024 43899.024 1321.5803 1321.5803 5000 -17474.654 -17474.654 -17635.499 -17635.499 311.16457 311.16457 43918.068 43918.068 463.57948 463.57948 Loop time of 40.8123 on 1 procs for 1000 steps with 4000 atoms Performance: 2.117 ns/day, 11.337 hours/ns, 24.502 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.246 | 40.246 | 40.246 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16309 | 0.16309 | 0.16309 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38164 | 0.38164 | 0.38164 | 0.0 | 0.94 Other | | 0.0216 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853474 ave 853474 max 853474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853474 Ave neighs/atom = 213.369 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.252995229836, Press = -680.297725155243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17474.654 -17474.654 -17635.499 -17635.499 311.16457 311.16457 43918.068 43918.068 463.57948 463.57948 6000 -17469.736 -17469.736 -17636.016 -17636.016 321.67992 321.67992 43975.099 43975.099 -1502.475 -1502.475 Loop time of 40.779 on 1 procs for 1000 steps with 4000 atoms Performance: 2.119 ns/day, 11.328 hours/ns, 24.522 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.262 | 40.262 | 40.262 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17056 | 0.17056 | 0.17056 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28495 | 0.28495 | 0.28495 | 0.0 | 0.70 Other | | 0.0615 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852828 ave 852828 max 852828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852828 Ave neighs/atom = 213.207 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.731151636739, Press = -58.2678869123859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17469.736 -17469.736 -17636.016 -17636.016 321.67992 321.67992 43975.099 43975.099 -1502.475 -1502.475 7000 -17476.236 -17476.236 -17636.24 -17636.24 309.53811 309.53811 43975.333 43975.333 -1857.7031 -1857.7031 Loop time of 41.4343 on 1 procs for 1000 steps with 4000 atoms Performance: 2.085 ns/day, 11.510 hours/ns, 24.135 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.884 | 40.884 | 40.884 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13324 | 0.13324 | 0.13324 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31583 | 0.31583 | 0.31583 | 0.0 | 0.76 Other | | 0.1015 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 851408 ave 851408 max 851408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851408 Ave neighs/atom = 212.852 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.062653885686, Press = 15.6068181392826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17476.236 -17476.236 -17636.24 -17636.24 309.53811 309.53811 43975.333 43975.333 -1857.7031 -1857.7031 8000 -17471.679 -17471.679 -17634.335 -17634.335 314.66812 314.66812 43881.393 43881.393 2100.5129 2100.5129 Loop time of 40.091 on 1 procs for 1000 steps with 4000 atoms Performance: 2.155 ns/day, 11.136 hours/ns, 24.943 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.482 | 39.482 | 39.482 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17315 | 0.17315 | 0.17315 | 0.0 | 0.43 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.41474 | 0.41474 | 0.41474 | 0.0 | 1.03 Other | | 0.02141 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 851486 ave 851486 max 851486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851486 Ave neighs/atom = 212.871 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.011666208658, Press = 4.87179171689784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17471.679 -17471.679 -17634.335 -17634.335 314.66812 314.66812 43881.393 43881.393 2100.5129 2100.5129 9000 -17476.4 -17476.4 -17637.921 -17637.921 312.47403 312.47403 43900.603 43900.603 1057.9015 1057.9015 Loop time of 40.4291 on 1 procs for 1000 steps with 4000 atoms Performance: 2.137 ns/day, 11.230 hours/ns, 24.735 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.83 | 39.83 | 39.83 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18192 | 0.18192 | 0.18192 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39558 | 0.39558 | 0.39558 | 0.0 | 0.98 Other | | 0.02167 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854250 ave 854250 max 854250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854250 Ave neighs/atom = 213.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.978285139336, Press = -13.7519507632209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17476.4 -17476.4 -17637.921 -17637.921 312.47403 312.47403 43900.603 43900.603 1057.9015 1057.9015 10000 -17474.101 -17474.101 -17634.489 -17634.489 310.2816 310.2816 43957.011 43957.011 -885.83953 -885.83953 Loop time of 40.5788 on 1 procs for 1000 steps with 4000 atoms Performance: 2.129 ns/day, 11.272 hours/ns, 24.643 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.17 | 40.17 | 40.17 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093269 | 0.093269 | 0.093269 | 0.0 | 0.23 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.25426 | 0.25426 | 0.25426 | 0.0 | 0.63 Other | | 0.06128 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853424 ave 853424 max 853424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853424 Ave neighs/atom = 213.356 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.88976231175, Press = -11.464952640043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17474.101 -17474.101 -17634.489 -17634.489 310.2816 310.2816 43957.011 43957.011 -885.83953 -885.83953 11000 -17471.931 -17471.931 -17633.929 -17633.929 313.39718 313.39718 43972.967 43972.967 -1565.7039 -1565.7039 Loop time of 41.3587 on 1 procs for 1000 steps with 4000 atoms Performance: 2.089 ns/day, 11.489 hours/ns, 24.179 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.79 | 40.79 | 40.79 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16277 | 0.16277 | 0.16277 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3446 | 0.3446 | 0.3446 | 0.0 | 0.83 Other | | 0.06162 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852022 ave 852022 max 852022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852022 Ave neighs/atom = 213.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.050155341236, Press = -0.475157426164147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17471.931 -17471.931 -17633.929 -17633.929 313.39718 313.39718 43972.967 43972.967 -1565.7039 -1565.7039 12000 -17472.72 -17472.72 -17632.781 -17632.781 309.64937 309.64937 43899.342 43899.342 1469.4656 1469.4656 Loop time of 39.9847 on 1 procs for 1000 steps with 4000 atoms Performance: 2.161 ns/day, 11.107 hours/ns, 25.010 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.597 | 39.597 | 39.597 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092634 | 0.092634 | 0.092634 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25403 | 0.25403 | 0.25403 | 0.0 | 0.64 Other | | 0.04133 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 851750 ave 851750 max 851750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851750 Ave neighs/atom = 212.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.940202072892, Press = 2.98978783709827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17472.72 -17472.72 -17632.781 -17632.781 309.64937 309.64937 43899.342 43899.342 1469.4656 1469.4656 13000 -17468.065 -17468.065 -17629.191 -17629.191 311.7095 311.7095 43889.272 43889.272 1991.2565 1991.2565 Loop time of 39.8666 on 1 procs for 1000 steps with 4000 atoms Performance: 2.167 ns/day, 11.074 hours/ns, 25.084 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.326 | 39.326 | 39.326 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073166 | 0.073166 | 0.073166 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44566 | 0.44566 | 0.44566 | 0.0 | 1.12 Other | | 0.02152 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853536 ave 853536 max 853536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853536 Ave neighs/atom = 213.384 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.075179871491, Press = -6.97052479943747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17468.065 -17468.065 -17629.191 -17629.191 311.7095 311.7095 43889.272 43889.272 1991.2565 1991.2565 14000 -17475.551 -17475.551 -17635.341 -17635.341 309.12326 309.12326 43956.757 43956.757 -1067.7431 -1067.7431 Loop time of 38.5602 on 1 procs for 1000 steps with 4000 atoms Performance: 2.241 ns/day, 10.711 hours/ns, 25.933 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.031 | 38.031 | 38.031 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072886 | 0.072886 | 0.072886 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4152 | 0.4152 | 0.4152 | 0.0 | 1.08 Other | | 0.04139 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853420 ave 853420 max 853420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853420 Ave neighs/atom = 213.355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.092606752561, Press = -9.34518033660138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17475.551 -17475.551 -17635.341 -17635.341 309.12326 309.12326 43956.757 43956.757 -1067.7431 -1067.7431 15000 -17471.365 -17471.365 -17632.423 -17632.423 311.57599 311.57599 43967.434 43967.434 -1166.5021 -1166.5021 Loop time of 37.4594 on 1 procs for 1000 steps with 4000 atoms Performance: 2.306 ns/day, 10.405 hours/ns, 26.696 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.925 | 36.925 | 36.925 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10274 | 0.10274 | 0.10274 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36409 | 0.36409 | 0.36409 | 0.0 | 0.97 Other | | 0.06763 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852094 ave 852094 max 852094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852094 Ave neighs/atom = 213.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.926904338475, Press = -1.78522272131471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17471.365 -17471.365 -17632.423 -17632.423 311.57599 311.57599 43967.434 43967.434 -1166.5021 -1166.5021 16000 -17474.808 -17474.808 -17634.342 -17634.342 308.62958 308.62958 43931.024 43931.024 137.22924 137.22924 Loop time of 38.5751 on 1 procs for 1000 steps with 4000 atoms Performance: 2.240 ns/day, 10.715 hours/ns, 25.923 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.008 | 38.008 | 38.008 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13281 | 0.13281 | 0.13281 | 0.0 | 0.34 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.36984 | 0.36984 | 0.36984 | 0.0 | 0.96 Other | | 0.06437 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 851862 ave 851862 max 851862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851862 Ave neighs/atom = 212.965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.858548417049, Press = 0.15339217806488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17474.808 -17474.808 -17634.342 -17634.342 308.62958 308.62958 43931.024 43931.024 137.22924 137.22924 17000 -17467.908 -17467.908 -17631.663 -17631.663 316.79576 316.79576 43918.317 43918.317 902.09471 902.09471 Loop time of 35.3655 on 1 procs for 1000 steps with 4000 atoms Performance: 2.443 ns/day, 9.824 hours/ns, 28.276 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.837 | 34.837 | 34.837 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11262 | 0.11262 | 0.11262 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3745 | 0.3745 | 0.3745 | 0.0 | 1.06 Other | | 0.04162 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852610 ave 852610 max 852610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852610 Ave neighs/atom = 213.153 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.904842151513, Press = -1.90529743455336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17467.908 -17467.908 -17631.663 -17631.663 316.79576 316.79576 43918.317 43918.317 902.09471 902.09471 18000 -17474.703 -17474.703 -17635.377 -17635.377 310.83488 310.83488 43920.259 43920.259 556.17536 556.17536 Loop time of 35.2672 on 1 procs for 1000 steps with 4000 atoms Performance: 2.450 ns/day, 9.796 hours/ns, 28.355 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.828 | 34.828 | 34.828 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11257 | 0.11257 | 0.11257 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24462 | 0.24462 | 0.24462 | 0.0 | 0.69 Other | | 0.08149 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853270 ave 853270 max 853270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853270 Ave neighs/atom = 213.317 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.020702694003, Press = -2.86194623543685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17474.703 -17474.703 -17635.377 -17635.377 310.83488 310.83488 43920.259 43920.259 556.17536 556.17536 19000 -17473.071 -17473.071 -17635.375 -17635.375 313.9883 313.9883 43938.911 43938.911 -84.996981 -84.996981 Loop time of 35.151 on 1 procs for 1000 steps with 4000 atoms Performance: 2.458 ns/day, 9.764 hours/ns, 28.449 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.632 | 34.632 | 34.632 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19294 | 0.19294 | 0.19294 | 0.0 | 0.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28466 | 0.28466 | 0.28466 | 0.0 | 0.81 Other | | 0.04155 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853098 ave 853098 max 853098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853098 Ave neighs/atom = 213.274 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.120959528533, Press = -3.22076040312508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17473.071 -17473.071 -17635.375 -17635.375 313.9883 313.9883 43938.911 43938.911 -84.996981 -84.996981 20000 -17472.767 -17472.767 -17632.988 -17632.988 309.95813 309.95813 43943.78 43943.78 -275.73456 -275.73456 Loop time of 35.2742 on 1 procs for 1000 steps with 4000 atoms Performance: 2.449 ns/day, 9.798 hours/ns, 28.349 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.796 | 34.796 | 34.796 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13243 | 0.13243 | 0.13243 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28449 | 0.28449 | 0.28449 | 0.0 | 0.81 Other | | 0.06165 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852582 ave 852582 max 852582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852582 Ave neighs/atom = 213.145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.146066294041, Press = -2.08170557601209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17472.767 -17472.767 -17632.988 -17632.988 309.95813 309.95813 43943.78 43943.78 -275.73456 -275.73456 21000 -17471.43 -17471.43 -17631.552 -17631.552 309.76683 309.76683 43935.888 43935.888 206.50465 206.50465 Loop time of 35.0542 on 1 procs for 1000 steps with 4000 atoms Performance: 2.465 ns/day, 9.737 hours/ns, 28.527 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.637 | 34.637 | 34.637 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052226 | 0.052226 | 0.052226 | 0.0 | 0.15 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.3037 | 0.3037 | 0.3037 | 0.0 | 0.87 Other | | 0.06142 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852418 ave 852418 max 852418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852418 Ave neighs/atom = 213.105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.102996985179, Press = -1.34823817647805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17471.43 -17471.43 -17631.552 -17631.552 309.76683 309.76683 43935.888 43935.888 206.50465 206.50465 22000 -17475.999 -17475.999 -17636.603 -17636.603 310.7003 310.7003 43890.842 43890.842 1610.9062 1610.9062 Loop time of 35.2882 on 1 procs for 1000 steps with 4000 atoms Performance: 2.448 ns/day, 9.802 hours/ns, 28.338 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.728 | 34.728 | 34.728 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092973 | 0.092973 | 0.092973 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4053 | 0.4053 | 0.4053 | 0.0 | 1.15 Other | | 0.06176 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852454 ave 852454 max 852454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852454 Ave neighs/atom = 213.113 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.119423371014, Press = -2.29712535081541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17475.999 -17475.999 -17636.603 -17636.603 310.7003 310.7003 43890.842 43890.842 1610.9062 1610.9062 23000 -17473.366 -17473.366 -17633.812 -17633.812 310.39235 310.39235 43931.952 43931.952 32.622443 32.622443 Loop time of 35.5655 on 1 procs for 1000 steps with 4000 atoms Performance: 2.429 ns/day, 9.879 hours/ns, 28.117 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.004 | 35.004 | 35.004 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11304 | 0.11304 | 0.11304 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42631 | 0.42631 | 0.42631 | 0.0 | 1.20 Other | | 0.0225 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 853770 ave 853770 max 853770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853770 Ave neighs/atom = 213.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.160036886719, Press = -5.84826201310398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17473.366 -17473.366 -17633.812 -17633.812 310.39235 310.39235 43931.952 43931.952 32.622443 32.622443 24000 -17468.849 -17468.849 -17630.354 -17630.354 312.44233 312.44233 43993.268 43993.268 -2037.4924 -2037.4924 Loop time of 35.1919 on 1 procs for 1000 steps with 4000 atoms Performance: 2.455 ns/day, 9.776 hours/ns, 28.416 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.835 | 34.835 | 34.835 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052017 | 0.052017 | 0.052017 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26381 | 0.26381 | 0.26381 | 0.0 | 0.75 Other | | 0.04129 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 852970 ave 852970 max 852970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852970 Ave neighs/atom = 213.243 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.193291953464, Press = -2.60373446700272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17468.849 -17468.849 -17630.354 -17630.354 312.44233 312.44233 43993.268 43993.268 -2037.4924 -2037.4924 25000 -17473.991 -17473.991 -17634.496 -17634.496 310.50833 310.50833 43948.204 43948.204 -587.96521 -587.96521 Loop time of 34.927 on 1 procs for 1000 steps with 4000 atoms Performance: 2.474 ns/day, 9.702 hours/ns, 28.631 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.449 | 34.449 | 34.449 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092479 | 0.092479 | 0.092479 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32397 | 0.32397 | 0.32397 | 0.0 | 0.93 Other | | 0.06169 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 850912 ave 850912 max 850912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850912 Ave neighs/atom = 212.728 Neighbor list builds = 0 Dangerous builds = 0 if "${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 43935.1626775849 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0