# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.616867050528526*${_u_distance} variable latticeconst_converted equal 5.616867050528526*1 lattice fcc ${latticeconst_converted} lattice fcc 5.61686705052853 Lattice spacing in x,y,z = 5.61687 5.61687 5.61687 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.1687 56.1687 56.1687) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00102091 secs variable mass_converted equal 40.078*${_u_mass} variable mass_converted equal 40.078*1 kim_interactions Ca #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ca__MO_887105884651_004 pair_coeff * * Ca #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 40.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 177207.636468567 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 177207.636468567/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 177207.636468567/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 177207.636468567/(1*1*${_u_distance}) variable V0_metal equal 177207.636468567/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 177207.636468567*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 177207.636468567 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.1448 ghost atom cutoff = 13.1448 binsize = 6.5724, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.1448 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6707.5407 -6707.5407 -6838.3968 -6838.3968 253.15 253.15 177207.64 177207.64 788.72985 788.72985 1000 -6564.3938 -6564.3938 -6699.5544 -6699.5544 261.47732 261.47732 179951.75 179951.75 255.31987 255.31987 Loop time of 32.4683 on 1 procs for 1000 steps with 4000 atoms Performance: 2.661 ns/day, 9.019 hours/ns, 30.799 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.845 | 31.845 | 31.845 | 0.0 | 98.08 Neigh | 0.09749 | 0.09749 | 0.09749 | 0.0 | 0.30 Comm | 0.1022 | 0.1022 | 0.1022 | 0.0 | 0.31 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.35273 | 0.35273 | 0.35273 | 0.0 | 1.09 Other | | 0.07064 | | | 0.22 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: 827096 ave 827096 max 827096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827096 Ave neighs/atom = 206.774 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6564.3938 -6564.3938 -6699.5544 -6699.5544 261.47732 261.47732 179951.75 179951.75 255.31987 255.31987 2000 -6581.9757 -6581.9757 -6706.9247 -6706.9247 241.7223 241.7223 179914.24 179914.24 120.85362 120.85362 Loop time of 34.4353 on 1 procs for 1000 steps with 4000 atoms Performance: 2.509 ns/day, 9.565 hours/ns, 29.040 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.652 | 33.652 | 33.652 | 0.0 | 97.73 Neigh | 0.34219 | 0.34219 | 0.34219 | 0.0 | 0.99 Comm | 0.1075 | 0.1075 | 0.1075 | 0.0 | 0.31 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.30563 | 0.30563 | 0.30563 | 0.0 | 0.89 Other | | 0.0276 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828248 ave 828248 max 828248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828248 Ave neighs/atom = 207.062 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6581.9757 -6581.9757 -6706.9247 -6706.9247 241.7223 241.7223 179914.24 179914.24 120.85362 120.85362 3000 -6566.3372 -6566.3372 -6702.7933 -6702.7933 263.98353 263.98353 180243.3 180243.3 -33.549755 -33.549755 Loop time of 37.8223 on 1 procs for 1000 steps with 4000 atoms Performance: 2.284 ns/day, 10.506 hours/ns, 26.439 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.145 | 37.145 | 37.145 | 0.0 | 98.21 Neigh | 0.15916 | 0.15916 | 0.15916 | 0.0 | 0.42 Comm | 0.1166 | 0.1166 | 0.1166 | 0.0 | 0.31 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.36067 | 0.36067 | 0.36067 | 0.0 | 0.95 Other | | 0.04082 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828418 ave 828418 max 828418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828418 Ave neighs/atom = 207.105 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6566.3372 -6566.3372 -6702.7933 -6702.7933 263.98353 263.98353 180243.3 180243.3 -33.549755 -33.549755 4000 -6576.3309 -6576.3309 -6705.3708 -6705.3708 249.63643 249.63643 180089.19 180089.19 9.5665283 9.5665283 Loop time of 36.6559 on 1 procs for 1000 steps with 4000 atoms Performance: 2.357 ns/day, 10.182 hours/ns, 27.281 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.955 | 35.955 | 35.955 | 0.0 | 98.09 Neigh | 0.26238 | 0.26238 | 0.26238 | 0.0 | 0.72 Comm | 0.099498 | 0.099498 | 0.099498 | 0.0 | 0.27 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.30031 | 0.30031 | 0.30031 | 0.0 | 0.82 Other | | 0.03895 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828590 ave 828590 max 828590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828590 Ave neighs/atom = 207.148 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6576.3309 -6576.3309 -6705.3708 -6705.3708 249.63643 249.63643 180089.19 180089.19 9.5665283 9.5665283 5000 -6572.216 -6572.216 -6703.5774 -6703.5774 254.12761 254.12761 180239.68 180239.68 -80.276731 -80.276731 Loop time of 35.9178 on 1 procs for 1000 steps with 4000 atoms Performance: 2.405 ns/day, 9.977 hours/ns, 27.841 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.46 | 35.46 | 35.46 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088999 | 0.088999 | 0.088999 | 0.0 | 0.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28737 | 0.28737 | 0.28737 | 0.0 | 0.80 Other | | 0.08137 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828232 ave 828232 max 828232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828232 Ave neighs/atom = 207.058 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 250.555438971626, Press = -124.798059916402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6572.216 -6572.216 -6703.5774 -6703.5774 254.12761 254.12761 180239.68 180239.68 -80.276731 -80.276731 6000 -6574.232 -6574.232 -6705.5436 -6705.5436 254.03135 254.03135 180393.37 180393.37 -241.89968 -241.89968 Loop time of 35.3166 on 1 procs for 1000 steps with 4000 atoms Performance: 2.446 ns/day, 9.810 hours/ns, 28.315 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.591 | 34.591 | 34.591 | 0.0 | 97.94 Neigh | 0.26606 | 0.26606 | 0.26606 | 0.0 | 0.75 Comm | 0.098314 | 0.098314 | 0.098314 | 0.0 | 0.28 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32183 | 0.32183 | 0.32183 | 0.0 | 0.91 Other | | 0.03957 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827496 ave 827496 max 827496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827496 Ave neighs/atom = 206.874 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.558023602482, Press = -13.371617906458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6574.232 -6574.232 -6705.5436 -6705.5436 254.03135 254.03135 180393.37 180393.37 -241.89968 -241.89968 7000 -6570.7304 -6570.7304 -6700.3199 -6700.3199 250.6997 250.6997 180654.6 180654.6 -403.37358 -403.37358 Loop time of 33.9694 on 1 procs for 1000 steps with 4000 atoms Performance: 2.543 ns/day, 9.436 hours/ns, 29.438 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.136 | 33.136 | 33.136 | 0.0 | 97.55 Neigh | 0.3704 | 0.3704 | 0.3704 | 0.0 | 1.09 Comm | 0.088717 | 0.088717 | 0.088717 | 0.0 | 0.26 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.34877 | 0.34877 | 0.34877 | 0.0 | 1.03 Other | | 0.02595 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826860 ave 826860 max 826860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826860 Ave neighs/atom = 206.715 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.00877290984, Press = -3.80609802387386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6570.7304 -6570.7304 -6700.3199 -6700.3199 250.6997 250.6997 180654.6 180654.6 -403.37358 -403.37358 8000 -6573.6559 -6573.6559 -6705.9264 -6705.9264 255.8861 255.8861 180393.75 180393.75 -242.97117 -242.97117 Loop time of 34.7337 on 1 procs for 1000 steps with 4000 atoms Performance: 2.487 ns/day, 9.648 hours/ns, 28.790 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.971 | 33.971 | 33.971 | 0.0 | 97.80 Neigh | 0.33476 | 0.33476 | 0.33476 | 0.0 | 0.96 Comm | 0.086028 | 0.086028 | 0.086028 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.27666 | 0.27666 | 0.27666 | 0.0 | 0.80 Other | | 0.06493 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 829508 ave 829508 max 829508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 829508 Ave neighs/atom = 207.377 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.196378699084, Press = -0.943829682403385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6573.6559 -6573.6559 -6705.9264 -6705.9264 255.8861 255.8861 180393.75 180393.75 -242.97117 -242.97117 9000 -6571.046 -6571.046 -6702.1479 -6702.1479 253.62553 253.62553 180277.15 180277.15 -83.121581 -83.121581 Loop time of 36.8389 on 1 procs for 1000 steps with 4000 atoms Performance: 2.345 ns/day, 10.233 hours/ns, 27.145 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.047 | 36.047 | 36.047 | 0.0 | 97.85 Neigh | 0.27942 | 0.27942 | 0.27942 | 0.0 | 0.76 Comm | 0.11835 | 0.11835 | 0.11835 | 0.0 | 0.32 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.35391 | 0.35391 | 0.35391 | 0.0 | 0.96 Other | | 0.04024 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828346 ave 828346 max 828346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828346 Ave neighs/atom = 207.087 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178172394588, Press = -0.671651161654918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6571.046 -6571.046 -6702.1479 -6702.1479 253.62553 253.62553 180277.15 180277.15 -83.121581 -83.121581 10000 -6576.2152 -6576.2152 -6704.0367 -6704.0367 247.27933 247.27933 180199.7 180199.7 -70.652808 -70.652808 Loop time of 34.0181 on 1 procs for 1000 steps with 4000 atoms Performance: 2.540 ns/day, 9.449 hours/ns, 29.396 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.257 | 33.257 | 33.257 | 0.0 | 97.76 Neigh | 0.30293 | 0.30293 | 0.30293 | 0.0 | 0.89 Comm | 0.12158 | 0.12158 | 0.12158 | 0.0 | 0.36 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.31015 | 0.31015 | 0.31015 | 0.0 | 0.91 Other | | 0.02633 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828708 ave 828708 max 828708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828708 Ave neighs/atom = 207.177 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.373371840478, Press = -0.392261139004544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6576.2152 -6576.2152 -6704.0367 -6704.0367 247.27933 247.27933 180199.7 180199.7 -70.652808 -70.652808 11000 -6572.791 -6572.791 -6704.9422 -6704.9422 255.65557 255.65557 180200.2 180200.2 -61.408253 -61.408253 Loop time of 33.4554 on 1 procs for 1000 steps with 4000 atoms Performance: 2.583 ns/day, 9.293 hours/ns, 29.891 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.856 | 32.856 | 32.856 | 0.0 | 98.21 Neigh | 0.18754 | 0.18754 | 0.18754 | 0.0 | 0.56 Comm | 0.093878 | 0.093878 | 0.093878 | 0.0 | 0.28 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27865 | 0.27865 | 0.27865 | 0.0 | 0.83 Other | | 0.03938 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 829150 ave 829150 max 829150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 829150 Ave neighs/atom = 207.287 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.524127558741, Press = 0.461093496497586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6572.791 -6572.791 -6704.9422 -6704.9422 255.65557 255.65557 180200.2 180200.2 -61.408253 -61.408253 12000 -6569.5146 -6569.5146 -6703.2559 -6703.2559 258.73145 258.73145 179966.71 179966.71 178.2773 178.2773 Loop time of 32.2665 on 1 procs for 1000 steps with 4000 atoms Performance: 2.678 ns/day, 8.963 hours/ns, 30.992 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.514 | 31.514 | 31.514 | 0.0 | 97.67 Neigh | 0.26905 | 0.26905 | 0.26905 | 0.0 | 0.83 Comm | 0.090643 | 0.090643 | 0.090643 | 0.0 | 0.28 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.35529 | 0.35529 | 0.35529 | 0.0 | 1.10 Other | | 0.0374 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 830508 ave 830508 max 830508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 830508 Ave neighs/atom = 207.627 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.613795994747, Press = 2.17409277958671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6569.5146 -6569.5146 -6703.2559 -6703.2559 258.73145 258.73145 179966.71 179966.71 178.2773 178.2773 13000 -6574.3491 -6574.3491 -6704.7466 -6704.7466 252.26278 252.26278 179901.73 179901.73 199.75348 199.75348 Loop time of 44.1138 on 1 procs for 1000 steps with 4000 atoms Performance: 1.959 ns/day, 12.254 hours/ns, 22.669 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.977 | 42.977 | 42.977 | 0.0 | 97.42 Neigh | 0.4175 | 0.4175 | 0.4175 | 0.0 | 0.95 Comm | 0.10559 | 0.10559 | 0.10559 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.51878 | 0.51878 | 0.51878 | 0.0 | 1.18 Other | | 0.09523 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828512 ave 828512 max 828512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828512 Ave neighs/atom = 207.128 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.536029788359, Press = 0.510176772810194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6574.3491 -6574.3491 -6704.7466 -6704.7466 252.26278 252.26278 179901.73 179901.73 199.75348 199.75348 14000 -6570.1943 -6570.1943 -6701.9178 -6701.9178 254.82802 254.82802 179977.59 179977.59 179.83979 179.83979 Loop time of 32.8107 on 1 procs for 1000 steps with 4000 atoms Performance: 2.633 ns/day, 9.114 hours/ns, 30.478 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.043 | 32.043 | 32.043 | 0.0 | 97.66 Neigh | 0.36765 | 0.36765 | 0.36765 | 0.0 | 1.12 Comm | 0.091247 | 0.091247 | 0.091247 | 0.0 | 0.28 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.28234 | 0.28234 | 0.28234 | 0.0 | 0.86 Other | | 0.02651 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828622 ave 828622 max 828622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828622 Ave neighs/atom = 207.155 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.649059853115, Press = -0.276019396273095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6570.1943 -6570.1943 -6701.9178 -6701.9178 254.82802 254.82802 179977.59 179977.59 179.83979 179.83979 15000 -6576.9155 -6576.9155 -6705.0649 -6705.0649 247.91375 247.91375 179882.37 179882.37 193.92976 193.92976 Loop time of 30.9728 on 1 procs for 1000 steps with 4000 atoms Performance: 2.790 ns/day, 8.604 hours/ns, 32.286 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.49 | 30.49 | 30.49 | 0.0 | 98.44 Neigh | 0.094834 | 0.094834 | 0.094834 | 0.0 | 0.31 Comm | 0.085119 | 0.085119 | 0.085119 | 0.0 | 0.27 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.26327 | 0.26327 | 0.26327 | 0.0 | 0.85 Other | | 0.03933 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827366 ave 827366 max 827366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827366 Ave neighs/atom = 206.841 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.590753412433, Press = -0.556792893147079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6576.9155 -6576.9155 -6705.0649 -6705.0649 247.91375 247.91375 179882.37 179882.37 193.92976 193.92976 16000 -6571.6687 -6571.6687 -6703.3607 -6703.3607 254.76714 254.76714 179917.93 179917.93 208.30893 208.30893 Loop time of 43.6805 on 1 procs for 1000 steps with 4000 atoms Performance: 1.978 ns/day, 12.133 hours/ns, 22.894 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.804 | 42.804 | 42.804 | 0.0 | 97.99 Neigh | 0.33493 | 0.33493 | 0.33493 | 0.0 | 0.77 Comm | 0.097044 | 0.097044 | 0.097044 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.4095 | 0.4095 | 0.4095 | 0.0 | 0.94 Other | | 0.03533 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827004 ave 827004 max 827004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827004 Ave neighs/atom = 206.751 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.468927016491, Press = -0.937316794071454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6571.6687 -6571.6687 -6703.3607 -6703.3607 254.76714 254.76714 179917.93 179917.93 208.30893 208.30893 17000 -6575.8022 -6575.8022 -6707.1686 -6707.1686 254.13714 254.13714 179752.18 179752.18 298.11779 298.11779 Loop time of 45.5443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.651 hours/ns, 21.957 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.471 | 44.471 | 44.471 | 0.0 | 97.64 Neigh | 0.34438 | 0.34438 | 0.34438 | 0.0 | 0.76 Comm | 0.16124 | 0.16124 | 0.16124 | 0.0 | 0.35 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.51986 | 0.51986 | 0.51986 | 0.0 | 1.14 Other | | 0.04768 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825532 ave 825532 max 825532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825532 Ave neighs/atom = 206.383 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.368869555536, Press = -1.86217853174979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6575.8022 -6575.8022 -6707.1686 -6707.1686 254.13714 254.13714 179752.18 179752.18 298.11779 298.11779 18000 -6567.9556 -6567.9556 -6699.695 -6699.695 254.85879 254.85879 180146.37 180146.37 55.645234 55.645234 Loop time of 41.5471 on 1 procs for 1000 steps with 4000 atoms Performance: 2.080 ns/day, 11.541 hours/ns, 24.069 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.64 | 40.64 | 40.64 | 0.0 | 97.82 Neigh | 0.35591 | 0.35591 | 0.35591 | 0.0 | 0.86 Comm | 0.086814 | 0.086814 | 0.086814 | 0.0 | 0.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.42555 | 0.42555 | 0.42555 | 0.0 | 1.02 Other | | 0.03921 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826270 ave 826270 max 826270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826270 Ave neighs/atom = 206.567 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.446698321208, Press = -1.48213915477951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6567.9556 -6567.9556 -6699.695 -6699.695 254.85879 254.85879 180146.37 180146.37 55.645234 55.645234 19000 -6573.3848 -6573.3848 -6704.4782 -6704.4782 253.609 253.609 180216.89 180216.89 -73.613641 -73.613641 Loop time of 37.7274 on 1 procs for 1000 steps with 4000 atoms Performance: 2.290 ns/day, 10.480 hours/ns, 26.506 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.901 | 36.901 | 36.901 | 0.0 | 97.81 Neigh | 0.29905 | 0.29905 | 0.29905 | 0.0 | 0.79 Comm | 0.074634 | 0.074634 | 0.074634 | 0.0 | 0.20 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.40765 | 0.40765 | 0.40765 | 0.0 | 1.08 Other | | 0.0447 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827066 ave 827066 max 827066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827066 Ave neighs/atom = 206.767 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.517111855717, Press = -0.932205460396618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6573.3848 -6573.3848 -6704.4782 -6704.4782 253.609 253.609 180216.89 180216.89 -73.613641 -73.613641 20000 -6570.9965 -6570.9965 -6700.8784 -6700.8784 251.26532 251.26532 180323.76 180323.76 -122.09894 -122.09894 Loop time of 35.4991 on 1 procs for 1000 steps with 4000 atoms Performance: 2.434 ns/day, 9.861 hours/ns, 28.170 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.751 | 34.751 | 34.751 | 0.0 | 97.89 Neigh | 0.32231 | 0.32231 | 0.32231 | 0.0 | 0.91 Comm | 0.098651 | 0.098651 | 0.098651 | 0.0 | 0.28 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.30116 | 0.30116 | 0.30116 | 0.0 | 0.85 Other | | 0.02606 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827550 ave 827550 max 827550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827550 Ave neighs/atom = 206.887 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.487528117762, Press = -0.78116508959194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6570.9965 -6570.9965 -6700.8784 -6700.8784 251.26532 251.26532 180323.76 180323.76 -122.09894 -122.09894 21000 -6574.2966 -6574.2966 -6705.7987 -6705.7987 254.3998 254.3998 180361.43 180361.43 -214.84868 -214.84868 Loop time of 33.2014 on 1 procs for 1000 steps with 4000 atoms Performance: 2.602 ns/day, 9.223 hours/ns, 30.119 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.419 | 32.419 | 32.419 | 0.0 | 97.64 Neigh | 0.29913 | 0.29913 | 0.29913 | 0.0 | 0.90 Comm | 0.09037 | 0.09037 | 0.09037 | 0.0 | 0.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.36481 | 0.36481 | 0.36481 | 0.0 | 1.10 Other | | 0.0282 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827156 ave 827156 max 827156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827156 Ave neighs/atom = 206.789 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.494979314734, Press = -0.573715131487721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6574.2966 -6574.2966 -6705.7987 -6705.7987 254.3998 254.3998 180361.43 180361.43 -214.84868 -214.84868 22000 -6570.812 -6570.812 -6700.7528 -6700.7528 251.37921 251.37921 180572.47 180572.47 -338.96187 -338.96187 Loop time of 35.3336 on 1 procs for 1000 steps with 4000 atoms Performance: 2.445 ns/day, 9.815 hours/ns, 28.302 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.367 | 34.367 | 34.367 | 0.0 | 97.26 Neigh | 0.4518 | 0.4518 | 0.4518 | 0.0 | 1.28 Comm | 0.11335 | 0.11335 | 0.11335 | 0.0 | 0.32 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.3622 | 0.3622 | 0.3622 | 0.0 | 1.03 Other | | 0.03906 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826250 ave 826250 max 826250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826250 Ave neighs/atom = 206.562 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.577850695639, Press = -0.459229204402651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6570.812 -6570.812 -6700.7528 -6700.7528 251.37921 251.37921 180572.47 180572.47 -338.96187 -338.96187 23000 -6574.5138 -6574.5138 -6702.7623 -6702.7623 248.10545 248.10545 180610.95 180610.95 -409.47475 -409.47475 Loop time of 35.2224 on 1 procs for 1000 steps with 4000 atoms Performance: 2.453 ns/day, 9.784 hours/ns, 28.391 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.389 | 34.389 | 34.389 | 0.0 | 97.63 Neigh | 0.40346 | 0.40346 | 0.40346 | 0.0 | 1.15 Comm | 0.089723 | 0.089723 | 0.089723 | 0.0 | 0.25 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.31397 | 0.31397 | 0.31397 | 0.0 | 0.89 Other | | 0.02594 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 829710 ave 829710 max 829710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 829710 Ave neighs/atom = 207.428 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.618430643353, Press = 0.0842282673244569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6574.5138 -6574.5138 -6702.7623 -6702.7623 248.10545 248.10545 180610.95 180610.95 -409.47475 -409.47475 24000 -6573.1255 -6573.1255 -6703.4803 -6703.4803 252.18025 252.18025 180292.71 180292.71 -133.67725 -133.67725 Loop time of 35.094 on 1 procs for 1000 steps with 4000 atoms Performance: 2.462 ns/day, 9.748 hours/ns, 28.495 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.358 | 34.358 | 34.358 | 0.0 | 97.90 Neigh | 0.29616 | 0.29616 | 0.29616 | 0.0 | 0.84 Comm | 0.086421 | 0.086421 | 0.086421 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.32667 | 0.32667 | 0.32667 | 0.0 | 0.93 Other | | 0.02634 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828892 ave 828892 max 828892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828892 Ave neighs/atom = 207.223 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.64713580537, Press = -0.0570807649827134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6573.1255 -6573.1255 -6703.4803 -6703.4803 252.18025 252.18025 180292.71 180292.71 -133.67725 -133.67725 25000 -6574.2296 -6574.2296 -6705.1513 -6705.1513 253.27688 253.27688 180215.64 180215.64 -82.884566 -82.884566 Loop time of 46.3664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.863 ns/day, 12.880 hours/ns, 21.567 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.263 | 45.263 | 45.263 | 0.0 | 97.62 Neigh | 0.48583 | 0.48583 | 0.48583 | 0.0 | 1.05 Comm | 0.12558 | 0.12558 | 0.12558 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.43986 | 0.43986 | 0.43986 | 0.0 | 0.95 Other | | 0.0521 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828694 ave 828694 max 828694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828694 Ave neighs/atom = 207.173 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.556905738667, Press = 0.0143183961253673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6574.2296 -6574.2296 -6705.1513 -6705.1513 253.27688 253.27688 180215.64 180215.64 -82.884566 -82.884566 26000 -6575.5107 -6575.5107 -6704.5548 -6704.5548 249.64445 249.64445 180112.56 180112.56 3.5887319 3.5887319 Loop time of 42.1591 on 1 procs for 1000 steps with 4000 atoms Performance: 2.049 ns/day, 11.711 hours/ns, 23.720 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.382 | 41.382 | 41.382 | 0.0 | 98.16 Neigh | 0.32098 | 0.32098 | 0.32098 | 0.0 | 0.76 Comm | 0.11279 | 0.11279 | 0.11279 | 0.0 | 0.27 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.31764 | 0.31764 | 0.31764 | 0.0 | 0.75 Other | | 0.02594 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 828830 ave 828830 max 828830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828830 Ave neighs/atom = 207.208 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.519029941857, Press = 0.0298594808407422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6575.5107 -6575.5107 -6704.5548 -6704.5548 249.64445 249.64445 180112.56 180112.56 3.5887319 3.5887319 27000 -6573.9666 -6573.9666 -6704.9507 -6704.9507 253.39766 253.39766 180035.05 180035.05 82.888232 82.888232 Loop time of 41.7454 on 1 procs for 1000 steps with 4000 atoms Performance: 2.070 ns/day, 11.596 hours/ns, 23.955 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.726 | 40.726 | 40.726 | 0.0 | 97.56 Neigh | 0.41488 | 0.41488 | 0.41488 | 0.0 | 0.99 Comm | 0.11103 | 0.11103 | 0.11103 | 0.0 | 0.27 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.46728 | 0.46728 | 0.46728 | 0.0 | 1.12 Other | | 0.02647 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 829130 ave 829130 max 829130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 829130 Ave neighs/atom = 207.282 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.405048308346, Press = 0.252808184187603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6573.9666 -6573.9666 -6704.9507 -6704.9507 253.39766 253.39766 180035.05 180035.05 82.888232 82.888232 28000 -6572.9652 -6572.9652 -6703.0495 -6703.0495 251.65686 251.65686 179757.52 179757.52 345.65629 345.65629 Loop time of 51.6769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.672 ns/day, 14.355 hours/ns, 19.351 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.59 | 50.59 | 50.59 | 0.0 | 97.90 Neigh | 0.49096 | 0.49096 | 0.49096 | 0.0 | 0.95 Comm | 0.10748 | 0.10748 | 0.10748 | 0.0 | 0.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.43655 | 0.43655 | 0.43655 | 0.0 | 0.84 Other | | 0.05217 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 829854 ave 829854 max 829854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 829854 Ave neighs/atom = 207.464 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.402582542037, Press = 0.263664147969417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6572.9652 -6572.9652 -6703.0495 -6703.0495 251.65686 251.65686 179757.52 179757.52 345.65629 345.65629 29000 -6568.0439 -6568.0439 -6702.3418 -6702.3418 259.80835 259.80835 179870.9 179870.9 285.47064 285.47064 Loop time of 32.3365 on 1 procs for 1000 steps with 4000 atoms Performance: 2.672 ns/day, 8.982 hours/ns, 30.925 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.674 | 31.674 | 31.674 | 0.0 | 97.95 Neigh | 0.23218 | 0.23218 | 0.23218 | 0.0 | 0.72 Comm | 0.087988 | 0.087988 | 0.087988 | 0.0 | 0.27 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.31554 | 0.31554 | 0.31554 | 0.0 | 0.98 Other | | 0.02644 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826648 ave 826648 max 826648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826648 Ave neighs/atom = 206.662 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.417376161634, Press = -0.0732530943875985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -6568.0439 -6568.0439 -6702.3418 -6702.3418 259.80835 259.80835 179870.9 179870.9 285.47064 285.47064 30000 -6573.4813 -6573.4813 -6703.6813 -6703.6813 251.8807 251.8807 179885.69 179885.69 225.9353 225.9353 Loop time of 35.1284 on 1 procs for 1000 steps with 4000 atoms Performance: 2.460 ns/day, 9.758 hours/ns, 28.467 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.425 | 34.425 | 34.425 | 0.0 | 98.00 Neigh | 0.2423 | 0.2423 | 0.2423 | 0.0 | 0.69 Comm | 0.12835 | 0.12835 | 0.12835 | 0.0 | 0.37 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.30589 | 0.30589 | 0.30589 | 0.0 | 0.87 Other | | 0.02679 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827000 ave 827000 max 827000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827000 Ave neighs/atom = 206.75 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.414952220702, Press = -0.288869025494634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -6573.4813 -6573.4813 -6703.6813 -6703.6813 251.8807 251.8807 179885.69 179885.69 225.9353 225.9353 31000 -6573.7459 -6573.7459 -6704.0989 -6704.0989 252.17667 252.17667 180009.16 180009.16 111.67826 111.67826 Loop time of 30.6651 on 1 procs for 1000 steps with 4000 atoms Performance: 2.818 ns/day, 8.518 hours/ns, 32.610 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.034 | 30.034 | 30.034 | 0.0 | 97.94 Neigh | 0.17543 | 0.17543 | 0.17543 | 0.0 | 0.57 Comm | 0.10907 | 0.10907 | 0.10907 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.32075 | 0.32075 | 0.32075 | 0.0 | 1.05 Other | | 0.02632 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827936 ave 827936 max 827936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827936 Ave neighs/atom = 206.984 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.446241378214, Press = -0.420616168156142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -6573.7459 -6573.7459 -6704.0989 -6704.0989 252.17667 252.17667 180009.16 180009.16 111.67826 111.67826 32000 -6570.13 -6570.13 -6699.6865 -6699.6865 250.63582 250.63582 180108.08 180108.08 79.846734 79.846734 Loop time of 32.2304 on 1 procs for 1000 steps with 4000 atoms Performance: 2.681 ns/day, 8.953 hours/ns, 31.027 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.629 | 31.629 | 31.629 | 0.0 | 98.13 Neigh | 0.19449 | 0.19449 | 0.19449 | 0.0 | 0.60 Comm | 0.11375 | 0.11375 | 0.11375 | 0.0 | 0.35 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.26653 | 0.26653 | 0.26653 | 0.0 | 0.83 Other | | 0.02649 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826850 ave 826850 max 826850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826850 Ave neighs/atom = 206.713 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.433021435465, Press = -0.430801097616136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -6570.13 -6570.13 -6699.6865 -6699.6865 250.63582 250.63582 180108.08 180108.08 79.846734 79.846734 33000 -6573.1329 -6573.1329 -6704.0878 -6704.0878 253.34129 253.34129 180156.74 180156.74 -12.076512 -12.076512 Loop time of 32.5199 on 1 procs for 1000 steps with 4000 atoms Performance: 2.657 ns/day, 9.033 hours/ns, 30.750 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.839 | 31.839 | 31.839 | 0.0 | 97.91 Neigh | 0.21963 | 0.21963 | 0.21963 | 0.0 | 0.68 Comm | 0.087703 | 0.087703 | 0.087703 | 0.0 | 0.27 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.34668 | 0.34668 | 0.34668 | 0.0 | 1.07 Other | | 0.02671 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827510 ave 827510 max 827510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827510 Ave neighs/atom = 206.877 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.420025071684, Press = -0.44098206549338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -6573.1329 -6573.1329 -6704.0878 -6704.0878 253.34129 253.34129 180156.74 180156.74 -12.076512 -12.076512 34000 -6572.5655 -6572.5655 -6702.3676 -6702.3676 251.11097 251.11097 180269.41 180269.41 -98.3756 -98.3756 Loop time of 27.1578 on 1 procs for 1000 steps with 4000 atoms Performance: 3.181 ns/day, 7.544 hours/ns, 36.822 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.582 | 26.582 | 26.582 | 0.0 | 97.88 Neigh | 0.19887 | 0.19887 | 0.19887 | 0.0 | 0.73 Comm | 0.086664 | 0.086664 | 0.086664 | 0.0 | 0.32 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26426 | 0.26426 | 0.26426 | 0.0 | 0.97 Other | | 0.0263 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827088 ave 827088 max 827088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827088 Ave neighs/atom = 206.772 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.403098315327, Press = -0.45972860662299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -6572.5655 -6572.5655 -6702.3676 -6702.3676 251.11097 251.11097 180269.41 180269.41 -98.3756 -98.3756 35000 -6572.9393 -6572.9393 -6704.7584 -6704.7584 255.01315 255.01315 180449.21 180449.21 -275.50955 -275.50955 Loop time of 29.734 on 1 procs for 1000 steps with 4000 atoms Performance: 2.906 ns/day, 8.259 hours/ns, 33.632 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.09 | 29.09 | 29.09 | 0.0 | 97.83 Neigh | 0.29197 | 0.29197 | 0.29197 | 0.0 | 0.98 Comm | 0.074257 | 0.074257 | 0.074257 | 0.0 | 0.25 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.23829 | 0.23829 | 0.23829 | 0.0 | 0.80 Other | | 0.03941 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826522 ave 826522 max 826522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826522 Ave neighs/atom = 206.631 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.359690179545, Press = -0.419187153410222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -6572.9393 -6572.9393 -6704.7584 -6704.7584 255.01315 255.01315 180449.21 180449.21 -275.50955 -275.50955 36000 -6575.7984 -6575.7984 -6704.4679 -6704.4679 248.91977 248.91977 180558.7 180558.7 -385.18782 -385.18782 Loop time of 27.3051 on 1 procs for 1000 steps with 4000 atoms Performance: 3.164 ns/day, 7.585 hours/ns, 36.623 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.676 | 26.676 | 26.676 | 0.0 | 97.70 Neigh | 0.25766 | 0.25766 | 0.25766 | 0.0 | 0.94 Comm | 0.074686 | 0.074686 | 0.074686 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.27047 | 0.27047 | 0.27047 | 0.0 | 0.99 Other | | 0.02641 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826770 ave 826770 max 826770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826770 Ave neighs/atom = 206.692 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 180142.420410713 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0