# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.653344042599202*${_u_distance} variable latticeconst_converted equal 3.653344042599202*1 lattice fcc ${latticeconst_converted} lattice fcc 3.6533440425992 Lattice spacing in x,y,z = 3.65334 3.65334 3.65334 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.5334 36.5334 36.5334) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00103092 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_004 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 48760.9005096776 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48760.9005096776/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48760.9005096776/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48760.9005096776/(1*1*${_u_distance}) variable V0_metal equal 48760.9005096776/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48760.9005096776*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48760.9005096776 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12945.224 -12945.224 -13096.756 -13096.756 293.15 293.15 48760.901 48760.901 3319.36 3319.36 1000 -12781.903 -12781.903 -12940.466 -12940.466 306.75033 306.75033 49017.607 49017.607 660.6328 660.6328 Loop time of 24.9249 on 1 procs for 1000 steps with 4000 atoms Performance: 3.466 ns/day, 6.924 hours/ns, 40.121 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.52 | 24.52 | 24.52 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096374 | 0.096374 | 0.096374 | 0.0 | 0.39 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.2738 | 0.2738 | 0.2738 | 0.0 | 1.10 Other | | 0.03479 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12781.903 -12781.903 -12940.466 -12940.466 306.75033 306.75033 49017.607 49017.607 660.6328 660.6328 2000 -12793.811 -12793.811 -12940.12 -12940.12 283.04493 283.04493 49029.422 49029.422 -162.70525 -162.70525 Loop time of 28.9941 on 1 procs for 1000 steps with 4000 atoms Performance: 2.980 ns/day, 8.054 hours/ns, 34.490 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.554 | 28.554 | 28.554 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11069 | 0.11069 | 0.11069 | 0.0 | 0.38 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.28442 | 0.28442 | 0.28442 | 0.0 | 0.98 Other | | 0.04455 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894990 ave 894990 max 894990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894990 Ave neighs/atom = 223.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12793.811 -12793.811 -12940.12 -12940.12 283.04493 283.04493 49029.422 49029.422 -162.70525 -162.70525 3000 -12791.799 -12791.799 -12942.57 -12942.57 291.67743 291.67743 49049.942 49049.942 -502.69782 -502.69782 Loop time of 30.8451 on 1 procs for 1000 steps with 4000 atoms Performance: 2.801 ns/day, 8.568 hours/ns, 32.420 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.393 | 30.393 | 30.393 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.39 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.28093 | 0.28093 | 0.28093 | 0.0 | 0.91 Other | | 0.0496 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894934 ave 894934 max 894934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894934 Ave neighs/atom = 223.733 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12791.799 -12791.799 -12942.57 -12942.57 291.67743 291.67743 49049.942 49049.942 -502.69782 -502.69782 4000 -12789.657 -12789.657 -12940.079 -12940.079 291.00165 291.00165 49063.543 49063.543 -837.3056 -837.3056 Loop time of 30.6186 on 1 procs for 1000 steps with 4000 atoms Performance: 2.822 ns/day, 8.505 hours/ns, 32.660 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.16 | 30.16 | 30.16 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10005 | 0.10005 | 0.10005 | 0.0 | 0.33 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.32429 | 0.32429 | 0.32429 | 0.0 | 1.06 Other | | 0.0346 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894758 ave 894758 max 894758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894758 Ave neighs/atom = 223.69 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12789.657 -12789.657 -12940.079 -12940.079 291.00165 291.00165 49063.543 49063.543 -837.3056 -837.3056 5000 -12792.693 -12792.693 -12943.455 -12943.455 291.65933 291.65933 49125.302 49125.302 -2364.9287 -2364.9287 Loop time of 25.8762 on 1 procs for 1000 steps with 4000 atoms Performance: 3.339 ns/day, 7.188 hours/ns, 38.646 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.461 | 25.461 | 25.461 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073035 | 0.073035 | 0.073035 | 0.0 | 0.28 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.3005 | 0.3005 | 0.3005 | 0.0 | 1.16 Other | | 0.04187 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894532 ave 894532 max 894532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894532 Ave neighs/atom = 223.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.105327888643, Press = -109.267911446408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12792.693 -12792.693 -12943.455 -12943.455 291.65933 291.65933 49125.302 49125.302 -2364.9287 -2364.9287 6000 -12787.865 -12787.865 -12941.679 -12941.679 297.56388 297.56388 49095.395 49095.395 -1598.5468 -1598.5468 Loop time of 25.0489 on 1 procs for 1000 steps with 4000 atoms Performance: 3.449 ns/day, 6.958 hours/ns, 39.922 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.631 | 24.631 | 24.631 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072756 | 0.072756 | 0.072756 | 0.0 | 0.29 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.304 | 0.304 | 0.304 | 0.0 | 1.21 Other | | 0.0411 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894292 ave 894292 max 894292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894292 Ave neighs/atom = 223.573 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.600877373676, Press = -18.3037389205929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12787.865 -12787.865 -12941.679 -12941.679 297.56388 297.56388 49095.395 49095.395 -1598.5468 -1598.5468 7000 -12794.001 -12794.001 -12942.956 -12942.956 288.16356 288.16356 49069.521 49069.521 -1079.6273 -1079.6273 Loop time of 31.7206 on 1 procs for 1000 steps with 4000 atoms Performance: 2.724 ns/day, 8.811 hours/ns, 31.525 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.167 | 31.167 | 31.167 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085447 | 0.085447 | 0.085447 | 0.0 | 0.27 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.44042 | 0.44042 | 0.44042 | 0.0 | 1.39 Other | | 0.02748 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894452 ave 894452 max 894452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894452 Ave neighs/atom = 223.613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.954085869814, Press = -10.4460306761196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12794.001 -12794.001 -12942.956 -12942.956 288.16356 288.16356 49069.521 49069.521 -1079.6273 -1079.6273 8000 -12790.331 -12790.331 -12942.891 -12942.891 295.13743 295.13743 49048.856 49048.856 -518.29586 -518.29586 Loop time of 30.601 on 1 procs for 1000 steps with 4000 atoms Performance: 2.823 ns/day, 8.500 hours/ns, 32.679 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.135 | 30.135 | 30.135 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097943 | 0.097943 | 0.097943 | 0.0 | 0.32 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.31244 | 0.31244 | 0.31244 | 0.0 | 1.02 Other | | 0.05591 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894866 ave 894866 max 894866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894866 Ave neighs/atom = 223.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.84893995987, Press = -10.8379687046187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12790.331 -12790.331 -12942.891 -12942.891 295.13743 295.13743 49048.856 49048.856 -518.29586 -518.29586 9000 -12789.61 -12789.61 -12942.393 -12942.393 295.56935 295.56935 49034.47 49034.47 -100.06567 -100.06567 Loop time of 26.614 on 1 procs for 1000 steps with 4000 atoms Performance: 3.246 ns/day, 7.393 hours/ns, 37.574 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.209 | 26.209 | 26.209 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07391 | 0.07391 | 0.07391 | 0.0 | 0.28 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.29092 | 0.29092 | 0.29092 | 0.0 | 1.09 Other | | 0.03983 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894676 ave 894676 max 894676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894676 Ave neighs/atom = 223.669 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.59764600621, Press = -8.64343217015959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12789.61 -12789.61 -12942.393 -12942.393 295.56935 295.56935 49034.47 49034.47 -100.06567 -100.06567 10000 -12793.019 -12793.019 -12943.114 -12943.114 290.36902 290.36902 48997.242 48997.242 561.3884 561.3884 Loop time of 25.6353 on 1 procs for 1000 steps with 4000 atoms Performance: 3.370 ns/day, 7.121 hours/ns, 39.009 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.27 | 25.27 | 25.27 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08637 | 0.08637 | 0.08637 | 0.0 | 0.34 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.25114 | 0.25114 | 0.25114 | 0.0 | 0.98 Other | | 0.02782 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894950 ave 894950 max 894950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894950 Ave neighs/atom = 223.738 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.726260025125, Press = -7.42346090409193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12793.019 -12793.019 -12943.114 -12943.114 290.36902 290.36902 48997.242 48997.242 561.3884 561.3884 11000 -12789.301 -12789.301 -12940.906 -12940.906 293.2895 293.2895 48971.287 48971.287 1368.4785 1368.4785 Loop time of 34.2772 on 1 procs for 1000 steps with 4000 atoms Performance: 2.521 ns/day, 9.521 hours/ns, 29.174 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.783 | 33.783 | 33.783 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10353 | 0.10353 | 0.10353 | 0.0 | 0.30 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.35111 | 0.35111 | 0.35111 | 0.0 | 1.02 Other | | 0.03988 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895086 ave 895086 max 895086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895086 Ave neighs/atom = 223.772 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.032318850542, Press = -3.87312581914372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12789.301 -12789.301 -12940.906 -12940.906 293.2895 293.2895 48971.287 48971.287 1368.4785 1368.4785 12000 -12790.853 -12790.853 -12942.517 -12942.517 293.40344 293.40344 48962.036 48962.036 1517.0288 1517.0288 Loop time of 30.4444 on 1 procs for 1000 steps with 4000 atoms Performance: 2.838 ns/day, 8.457 hours/ns, 32.847 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.001 | 30.001 | 30.001 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12291 | 0.12291 | 0.12291 | 0.0 | 0.40 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.27981 | 0.27981 | 0.27981 | 0.0 | 0.92 Other | | 0.04044 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895356 ave 895356 max 895356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895356 Ave neighs/atom = 223.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.141393687023, Press = -1.95940718531793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12790.853 -12790.853 -12942.517 -12942.517 293.40344 293.40344 48962.036 48962.036 1517.0288 1517.0288 13000 -12786.933 -12786.933 -12940.776 -12940.776 297.61853 297.61853 48984.391 48984.391 1033.6224 1033.6224 Loop time of 36.4994 on 1 procs for 1000 steps with 4000 atoms Performance: 2.367 ns/day, 10.139 hours/ns, 27.398 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.797 | 35.797 | 35.797 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16881 | 0.16881 | 0.16881 | 0.0 | 0.46 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.48348 | 0.48348 | 0.48348 | 0.0 | 1.32 Other | | 0.04968 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895560 ave 895560 max 895560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895560 Ave neighs/atom = 223.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.087976276388, Press = 0.829579935704434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12786.933 -12786.933 -12940.776 -12940.776 297.61853 297.61853 48984.391 48984.391 1033.6224 1033.6224 14000 -12790.292 -12790.292 -12941.399 -12941.399 292.32765 292.32765 49001.303 49001.303 711.75629 711.75629 Loop time of 26.9243 on 1 procs for 1000 steps with 4000 atoms Performance: 3.209 ns/day, 7.479 hours/ns, 37.141 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.418 | 26.418 | 26.418 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11392 | 0.11392 | 0.11392 | 0.0 | 0.42 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.36465 | 0.36465 | 0.36465 | 0.0 | 1.35 Other | | 0.02767 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895292 ave 895292 max 895292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895292 Ave neighs/atom = 223.823 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.340756414192, Press = 3.09255352153146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12790.292 -12790.292 -12941.399 -12941.399 292.32765 292.32765 49001.303 49001.303 711.75629 711.75629 15000 -12791.701 -12791.701 -12942.596 -12942.596 291.91808 291.91808 49035.68 49035.68 -33.070939 -33.070939 Loop time of 41.6078 on 1 procs for 1000 steps with 4000 atoms Performance: 2.077 ns/day, 11.558 hours/ns, 24.034 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.868 | 40.868 | 40.868 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16555 | 0.16555 | 0.16555 | 0.0 | 0.40 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.48752 | 0.48752 | 0.48752 | 0.0 | 1.17 Other | | 0.0862 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895012 ave 895012 max 895012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895012 Ave neighs/atom = 223.753 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.259039375701, Press = 2.5932092456719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12791.701 -12791.701 -12942.596 -12942.596 291.91808 291.91808 49035.68 49035.68 -33.070939 -33.070939 16000 -12791.603 -12791.603 -12941.725 -12941.725 290.42087 290.42087 49026.194 49026.194 105.61179 105.61179 Loop time of 28.7358 on 1 procs for 1000 steps with 4000 atoms Performance: 3.007 ns/day, 7.982 hours/ns, 34.800 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.282 | 28.282 | 28.282 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14325 | 0.14325 | 0.14325 | 0.0 | 0.50 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.28294 | 0.28294 | 0.28294 | 0.0 | 0.98 Other | | 0.02782 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895014 ave 895014 max 895014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895014 Ave neighs/atom = 223.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.285919415042, Press = 0.870454434041549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12791.603 -12791.603 -12941.725 -12941.725 290.42087 290.42087 49026.194 49026.194 105.61179 105.61179 17000 -12789.6 -12789.6 -12943.307 -12943.307 297.35634 297.35634 49028.846 49028.846 0.11197464 0.11197464 Loop time of 26.6927 on 1 procs for 1000 steps with 4000 atoms Performance: 3.237 ns/day, 7.415 hours/ns, 37.463 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.335 | 26.335 | 26.335 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084647 | 0.084647 | 0.084647 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24524 | 0.24524 | 0.24524 | 0.0 | 0.92 Other | | 0.02746 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894852 ave 894852 max 894852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894852 Ave neighs/atom = 223.713 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.387261437143, Press = 0.559306825026667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12789.6 -12789.6 -12943.307 -12943.307 297.35634 297.35634 49028.846 49028.846 0.11197464 0.11197464 18000 -12792.625 -12792.625 -12941.417 -12941.417 287.8483 287.8483 49024.583 49024.583 71.355833 71.355833 Loop time of 25.7458 on 1 procs for 1000 steps with 4000 atoms Performance: 3.356 ns/day, 7.152 hours/ns, 38.841 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.338 | 25.338 | 25.338 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085169 | 0.085169 | 0.085169 | 0.0 | 0.33 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26779 | 0.26779 | 0.26779 | 0.0 | 1.04 Other | | 0.05497 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895026 ave 895026 max 895026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895026 Ave neighs/atom = 223.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.489477913101, Press = 0.145517891840143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12792.625 -12792.625 -12941.417 -12941.417 287.8483 287.8483 49024.583 49024.583 71.355833 71.355833 19000 -12789.276 -12789.276 -12941.545 -12941.545 294.57531 294.57531 49025.254 49025.254 93.518843 93.518843 Loop time of 28.4937 on 1 procs for 1000 steps with 4000 atoms Performance: 3.032 ns/day, 7.915 hours/ns, 35.095 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.031 | 28.031 | 28.031 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098583 | 0.098583 | 0.098583 | 0.0 | 0.35 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.32344 | 0.32344 | 0.32344 | 0.0 | 1.14 Other | | 0.04037 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894850 ave 894850 max 894850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894850 Ave neighs/atom = 223.713 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.470320209548, Press = -0.368384822896512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12789.276 -12789.276 -12941.545 -12941.545 294.57531 294.57531 49025.254 49025.254 93.518843 93.518843 20000 -12793.906 -12793.906 -12945.29 -12945.29 292.86336 292.86336 49017.76 49017.76 63.540207 63.540207 Loop time of 29.4777 on 1 procs for 1000 steps with 4000 atoms Performance: 2.931 ns/day, 8.188 hours/ns, 33.924 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.992 | 28.992 | 28.992 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097358 | 0.097358 | 0.097358 | 0.0 | 0.33 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.34842 | 0.34842 | 0.34842 | 0.0 | 1.18 Other | | 0.04016 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895068 ave 895068 max 895068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895068 Ave neighs/atom = 223.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.371011198156, Press = -0.247359714327447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12793.906 -12793.906 -12945.29 -12945.29 292.86336 292.86336 49017.76 49017.76 63.540207 63.540207 21000 -12792.042 -12792.042 -12942.472 -12942.472 291.01662 291.01662 48985.322 48985.322 927.49827 927.49827 Loop time of 25.3871 on 1 procs for 1000 steps with 4000 atoms Performance: 3.403 ns/day, 7.052 hours/ns, 39.390 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.945 | 24.945 | 24.945 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1088 | 0.1088 | 0.1088 | 0.0 | 0.43 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.30642 | 0.30642 | 0.30642 | 0.0 | 1.21 Other | | 0.02693 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895188 ave 895188 max 895188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895188 Ave neighs/atom = 223.797 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.413339905867, Press = 0.698963902218355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12792.042 -12792.042 -12942.472 -12942.472 291.01662 291.01662 48985.322 48985.322 927.49827 927.49827 22000 -12787.548 -12787.548 -12940.933 -12940.933 296.73213 296.73213 49011.832 49011.832 489.81552 489.81552 Loop time of 28.5346 on 1 procs for 1000 steps with 4000 atoms Performance: 3.028 ns/day, 7.926 hours/ns, 35.045 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.936 | 27.936 | 27.936 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14248 | 0.14248 | 0.14248 | 0.0 | 0.50 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.42866 | 0.42866 | 0.42866 | 0.0 | 1.50 Other | | 0.02774 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895154 ave 895154 max 895154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895154 Ave neighs/atom = 223.788 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.452592766606, Press = 1.72181960654376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12787.548 -12787.548 -12940.933 -12940.933 296.73213 296.73213 49011.832 49011.832 489.81552 489.81552 23000 -12793.411 -12793.411 -12943.324 -12943.324 290.01543 290.01543 49024.845 49024.845 52.927115 52.927115 Loop time of 25.3051 on 1 procs for 1000 steps with 4000 atoms Performance: 3.414 ns/day, 7.029 hours/ns, 39.518 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.902 | 24.902 | 24.902 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097979 | 0.097979 | 0.097979 | 0.0 | 0.39 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27732 | 0.27732 | 0.27732 | 0.0 | 1.10 Other | | 0.02741 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895022 ave 895022 max 895022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895022 Ave neighs/atom = 223.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.509520805466, Press = 1.83685114589234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12793.411 -12793.411 -12943.324 -12943.324 290.01543 290.01543 49024.845 49024.845 52.927115 52.927115 24000 -12786.605 -12786.605 -12940.887 -12940.887 298.46967 298.46967 49068.03 49068.03 -847.64132 -847.64132 Loop time of 27.1896 on 1 procs for 1000 steps with 4000 atoms Performance: 3.178 ns/day, 7.553 hours/ns, 36.779 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.723 | 26.723 | 26.723 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075543 | 0.075543 | 0.075543 | 0.0 | 0.28 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.36354 | 0.36354 | 0.36354 | 0.0 | 1.34 Other | | 0.02704 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894942 ave 894942 max 894942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894942 Ave neighs/atom = 223.736 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.556257104251, Press = 2.19264232367498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12786.605 -12786.605 -12940.887 -12940.887 298.46967 298.46967 49068.03 49068.03 -847.64132 -847.64132 25000 -12791.467 -12791.467 -12942.43 -12942.43 292.04687 292.04687 49096.084 49096.084 -1453.7315 -1453.7315 Loop time of 25.4698 on 1 procs for 1000 steps with 4000 atoms Performance: 3.392 ns/day, 7.075 hours/ns, 39.262 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.006 | 25.006 | 25.006 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09007 | 0.09007 | 0.09007 | 0.0 | 0.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31476 | 0.31476 | 0.31476 | 0.0 | 1.24 Other | | 0.05844 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894716 ave 894716 max 894716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894716 Ave neighs/atom = 223.679 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.592232337043, Press = 2.02812976463279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12791.467 -12791.467 -12942.43 -12942.43 292.04687 292.04687 49096.084 49096.084 -1453.7315 -1453.7315 26000 -12788.369 -12788.369 -12940.42 -12940.42 294.15402 294.15402 49070.203 49070.203 -894.60558 -894.60558 Loop time of 24.0409 on 1 procs for 1000 steps with 4000 atoms Performance: 3.594 ns/day, 6.678 hours/ns, 41.596 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.681 | 23.681 | 23.681 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084358 | 0.084358 | 0.084358 | 0.0 | 0.35 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.24831 | 0.24831 | 0.24831 | 0.0 | 1.03 Other | | 0.0272 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894620 ave 894620 max 894620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894620 Ave neighs/atom = 223.655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.65682609792, Press = 0.397767288270376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12788.369 -12788.369 -12940.42 -12940.42 294.15402 294.15402 49070.203 49070.203 -894.60558 -894.60558 27000 -12787.928 -12787.928 -12943.706 -12943.706 301.36398 301.36398 49063.435 49063.435 -665.06516 -665.06516 Loop time of 26.2655 on 1 procs for 1000 steps with 4000 atoms Performance: 3.289 ns/day, 7.296 hours/ns, 38.073 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.834 | 25.834 | 25.834 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11647 | 0.11647 | 0.11647 | 0.0 | 0.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26737 | 0.26737 | 0.26737 | 0.0 | 1.02 Other | | 0.04745 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894516 ave 894516 max 894516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894516 Ave neighs/atom = 223.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.626466677059, Press = -0.0931858879029547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12787.928 -12787.928 -12943.706 -12943.706 301.36398 301.36398 49063.435 49063.435 -665.06516 -665.06516 28000 -12796.486 -12796.486 -12944.897 -12944.897 287.10953 287.10953 49050.711 49050.711 -645.78719 -645.78719 Loop time of 27.5588 on 1 procs for 1000 steps with 4000 atoms Performance: 3.135 ns/day, 7.655 hours/ns, 36.286 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.068 | 27.068 | 27.068 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11009 | 0.11009 | 0.11009 | 0.0 | 0.40 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.35307 | 0.35307 | 0.35307 | 0.0 | 1.28 Other | | 0.02718 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894700 ave 894700 max 894700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894700 Ave neighs/atom = 223.675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.551224155783, Press = -0.557598281039285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12796.486 -12796.486 -12944.897 -12944.897 287.10953 287.10953 49050.711 49050.711 -645.78719 -645.78719 29000 -12791.393 -12791.393 -12943.536 -12943.536 294.33218 294.33218 49081.844 49081.844 -1222.447 -1222.447 Loop time of 26.5832 on 1 procs for 1000 steps with 4000 atoms Performance: 3.250 ns/day, 7.384 hours/ns, 37.618 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.088 | 26.088 | 26.088 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11318 | 0.11318 | 0.11318 | 0.0 | 0.43 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.32817 | 0.32817 | 0.32817 | 0.0 | 1.23 Other | | 0.05413 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894790 ave 894790 max 894790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894790 Ave neighs/atom = 223.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.498230166527, Press = -1.57662882298349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12791.393 -12791.393 -12943.536 -12943.536 294.33218 294.33218 49081.844 49081.844 -1222.447 -1222.447 30000 -12790.898 -12790.898 -12942.011 -12942.011 292.33734 292.33734 49083.057 49083.057 -1196.8187 -1196.8187 Loop time of 23.2693 on 1 procs for 1000 steps with 4000 atoms Performance: 3.713 ns/day, 6.464 hours/ns, 42.975 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.909 | 22.909 | 22.909 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10263 | 0.10263 | 0.10263 | 0.0 | 0.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23052 | 0.23052 | 0.23052 | 0.0 | 0.99 Other | | 0.02709 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894464 ave 894464 max 894464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894464 Ave neighs/atom = 223.616 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.440877542234, Press = -2.4717242724293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12790.898 -12790.898 -12942.011 -12942.011 292.33734 292.33734 49083.057 49083.057 -1196.8187 -1196.8187 31000 -12786.188 -12786.188 -12940.126 -12940.126 297.8034 297.8034 49053.519 49053.519 -423.66217 -423.66217 Loop time of 24.4673 on 1 procs for 1000 steps with 4000 atoms Performance: 3.531 ns/day, 6.796 hours/ns, 40.871 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.041 | 24.041 | 24.041 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10114 | 0.10114 | 0.10114 | 0.0 | 0.41 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27089 | 0.27089 | 0.27089 | 0.0 | 1.11 Other | | 0.0539 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894558 ave 894558 max 894558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894558 Ave neighs/atom = 223.639 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.495082546663, Press = -2.35563625364686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12786.188 -12786.188 -12940.126 -12940.126 297.8034 297.8034 49053.519 49053.519 -423.66217 -423.66217 32000 -12791.267 -12791.267 -12945.342 -12945.342 298.06755 298.06755 49009.245 49009.245 317.32893 317.32893 Loop time of 23.4854 on 1 procs for 1000 steps with 4000 atoms Performance: 3.679 ns/day, 6.524 hours/ns, 42.580 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.079 | 23.079 | 23.079 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088212 | 0.088212 | 0.088212 | 0.0 | 0.38 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27598 | 0.27598 | 0.27598 | 0.0 | 1.18 Other | | 0.04206 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894732 ave 894732 max 894732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894732 Ave neighs/atom = 223.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.514361322256, Press = -2.06550582974928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12791.267 -12791.267 -12945.342 -12945.342 298.06755 298.06755 49009.245 49009.245 317.32893 317.32893 33000 -12788.766 -12788.766 -12942.754 -12942.754 297.90056 297.90056 48995.844 48995.844 765.27047 765.27047 Loop time of 23.0758 on 1 procs for 1000 steps with 4000 atoms Performance: 3.744 ns/day, 6.410 hours/ns, 43.335 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.689 | 22.689 | 22.689 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072326 | 0.072326 | 0.072326 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28719 | 0.28719 | 0.28719 | 0.0 | 1.24 Other | | 0.02766 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895062 ave 895062 max 895062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895062 Ave neighs/atom = 223.766 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.570843000091, Press = -0.990848835721876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12788.766 -12788.766 -12942.754 -12942.754 297.90056 297.90056 48995.844 48995.844 765.27047 765.27047 34000 -12789.34 -12789.34 -12942.486 -12942.486 296.27071 296.27071 49004.26 49004.26 528.41744 528.41744 Loop time of 21.2069 on 1 procs for 1000 steps with 4000 atoms Performance: 4.074 ns/day, 5.891 hours/ns, 47.154 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.834 | 20.834 | 20.834 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085491 | 0.085491 | 0.085491 | 0.0 | 0.40 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.24612 | 0.24612 | 0.24612 | 0.0 | 1.16 Other | | 0.04089 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895158 ave 895158 max 895158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895158 Ave neighs/atom = 223.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.546279295512, Press = -0.303854281932905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12789.34 -12789.34 -12942.486 -12942.486 296.27071 296.27071 49004.26 49004.26 528.41744 528.41744 35000 -12796.071 -12796.071 -12945.513 -12945.513 289.10395 289.10395 49000.708 49000.708 462.12089 462.12089 Loop time of 24.107 on 1 procs for 1000 steps with 4000 atoms Performance: 3.584 ns/day, 6.696 hours/ns, 41.482 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.644 | 23.644 | 23.644 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11278 | 0.11278 | 0.11278 | 0.0 | 0.47 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.31039 | 0.31039 | 0.31039 | 0.0 | 1.29 Other | | 0.04024 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895020 ave 895020 max 895020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895020 Ave neighs/atom = 223.755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.492419788202, Press = -0.325211001779216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12796.071 -12796.071 -12945.513 -12945.513 289.10395 289.10395 49000.708 49000.708 462.12089 462.12089 36000 -12789.44 -12789.44 -12942.603 -12942.603 296.30402 296.30402 49002.747 49002.747 723.08153 723.08153 Loop time of 20.4515 on 1 procs for 1000 steps with 4000 atoms Performance: 4.225 ns/day, 5.681 hours/ns, 48.896 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.121 | 20.121 | 20.121 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071337 | 0.071337 | 0.071337 | 0.0 | 0.35 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23219 | 0.23219 | 0.23219 | 0.0 | 1.14 Other | | 0.02722 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895040 ave 895040 max 895040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895040 Ave neighs/atom = 223.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.474367993448, Press = -0.15650062325614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12789.44 -12789.44 -12942.603 -12942.603 296.30402 296.30402 49002.747 49002.747 723.08153 723.08153 37000 -12792.599 -12792.599 -12945.701 -12945.701 296.18469 296.18469 48965.798 48965.798 1213.6387 1213.6387 Loop time of 20.2377 on 1 procs for 1000 steps with 4000 atoms Performance: 4.269 ns/day, 5.622 hours/ns, 49.413 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.906 | 19.906 | 19.906 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07165 | 0.07165 | 0.07165 | 0.0 | 0.35 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.23226 | 0.23226 | 0.23226 | 0.0 | 1.15 Other | | 0.02742 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895078 ave 895078 max 895078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895078 Ave neighs/atom = 223.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.457398116873, Press = 0.493120150295823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12792.599 -12792.599 -12945.701 -12945.701 296.18469 296.18469 48965.798 48965.798 1213.6387 1213.6387 38000 -12789.291 -12789.291 -12939.163 -12939.163 289.93608 289.93608 48971.143 48971.143 1402.8951 1402.8951 Loop time of 20.5665 on 1 procs for 1000 steps with 4000 atoms Performance: 4.201 ns/day, 5.713 hours/ns, 48.623 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.234 | 20.234 | 20.234 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071463 | 0.071463 | 0.071463 | 0.0 | 0.35 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23291 | 0.23291 | 0.23291 | 0.0 | 1.13 Other | | 0.02758 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895102 ave 895102 max 895102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895102 Ave neighs/atom = 223.775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.460333214917, Press = 1.2636167340612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12789.291 -12789.291 -12939.163 -12939.163 289.93608 289.93608 48971.143 48971.143 1402.8951 1402.8951 39000 -12790.098 -12790.098 -12944.59 -12944.59 298.87645 298.87645 48995.631 48995.631 661.75281 661.75281 Loop time of 25.5616 on 1 procs for 1000 steps with 4000 atoms Performance: 3.380 ns/day, 7.100 hours/ns, 39.121 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.197 | 25.197 | 25.197 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084024 | 0.084024 | 0.084024 | 0.0 | 0.33 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.25276 | 0.25276 | 0.25276 | 0.0 | 0.99 Other | | 0.02772 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895256 ave 895256 max 895256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895256 Ave neighs/atom = 223.814 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.444067123685, Press = 1.65059781834007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12790.098 -12790.098 -12944.59 -12944.59 298.87645 298.87645 48995.631 48995.631 661.75281 661.75281 40000 -12798.394 -12798.394 -12947.024 -12947.024 287.53626 287.53626 49016.413 49016.413 -3.2403457 -3.2403457 Loop time of 20.5436 on 1 procs for 1000 steps with 4000 atoms Performance: 4.206 ns/day, 5.707 hours/ns, 48.677 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.202 | 20.202 | 20.202 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083117 | 0.083117 | 0.083117 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23174 | 0.23174 | 0.23174 | 0.0 | 1.13 Other | | 0.027 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895268 ave 895268 max 895268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895268 Ave neighs/atom = 223.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.415791256384, Press = 0.336259957603768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12798.394 -12798.394 -12947.024 -12947.024 287.53626 287.53626 49016.413 49016.413 -3.2403457 -3.2403457 41000 -12788.954 -12788.954 -12942.578 -12942.578 297.19689 297.19689 49045.469 49045.469 -363.58377 -363.58377 Loop time of 21.1396 on 1 procs for 1000 steps with 4000 atoms Performance: 4.087 ns/day, 5.872 hours/ns, 47.305 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.798 | 20.798 | 20.798 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071218 | 0.071218 | 0.071218 | 0.0 | 0.34 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.2438 | 0.2438 | 0.2438 | 0.0 | 1.15 Other | | 0.02675 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895128 ave 895128 max 895128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895128 Ave neighs/atom = 223.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.378725032704, Press = 0.0759590962503924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12788.954 -12788.954 -12942.578 -12942.578 297.19689 297.19689 49045.469 49045.469 -363.58377 -363.58377 42000 -12795.115 -12795.115 -12944.986 -12944.986 289.93596 289.93596 49033.984 49033.984 -298.31098 -298.31098 Loop time of 22.7329 on 1 procs for 1000 steps with 4000 atoms Performance: 3.801 ns/day, 6.315 hours/ns, 43.989 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.346 | 22.346 | 22.346 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084605 | 0.084605 | 0.084605 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27467 | 0.27467 | 0.27467 | 0.0 | 1.21 Other | | 0.02732 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894816 ave 894816 max 894816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894816 Ave neighs/atom = 223.704 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 49028.2023645211 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0