# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.158251941204071*${_u_distance} variable latticeconst_converted equal 3.158251941204071*1 lattice bcc ${latticeconst_converted} lattice bcc 3.15825194120407 Lattice spacing in x,y,z = 3.15825 3.15825 3.15825 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.5825 31.5825 31.5825) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000468016 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 kim_interactions Mo #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Mo__MO_228581001644_004 pair_coeff * * Mo #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31502.1587150471 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31502.1587150471/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31502.1587150471/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31502.1587150471/(1*1*${_u_distance}) variable V0_metal equal 31502.1587150471/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31502.1587150471*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31502.1587150471 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12674.08 -12674.08 -12760.163 -12760.163 333.15 333.15 31502.159 31502.159 2918.8155 2918.8155 1000 -12588.031 -12588.031 -12675.454 -12675.454 338.3391 338.3391 31732.23 31732.23 -4148.0283 -4148.0283 Loop time of 15.6967 on 1 procs for 1000 steps with 2000 atoms Performance: 5.504 ns/day, 4.360 hours/ns, 63.708 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.36 | 15.36 | 15.36 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098886 | 0.098886 | 0.098886 | 0.0 | 0.63 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.19434 | 0.19434 | 0.19434 | 0.0 | 1.24 Other | | 0.04325 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12588.031 -12588.031 -12675.454 -12675.454 338.3391 338.3391 31732.23 31732.23 -4148.0283 -4148.0283 2000 -12585.076 -12585.076 -12671.56 -12671.56 334.69917 334.69917 31659.406 31659.406 3046.1379 3046.1379 Loop time of 13.1626 on 1 procs for 1000 steps with 2000 atoms Performance: 6.564 ns/day, 3.656 hours/ns, 75.973 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.805 | 12.805 | 12.805 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065174 | 0.065174 | 0.065174 | 0.0 | 0.50 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.24901 | 0.24901 | 0.24901 | 0.0 | 1.89 Other | | 0.04293 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334314 ave 334314 max 334314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334314 Ave neighs/atom = 167.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12585.076 -12585.076 -12671.56 -12671.56 334.69917 334.69917 31659.406 31659.406 3046.1379 3046.1379 3000 -12590.492 -12590.492 -12674.553 -12674.553 325.32344 325.32344 31696.308 31696.308 -1210.6061 -1210.6061 Loop time of 10.1892 on 1 procs for 1000 steps with 2000 atoms Performance: 8.480 ns/day, 2.830 hours/ns, 98.143 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9144 | 9.9144 | 9.9144 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072404 | 0.072404 | 0.072404 | 0.0 | 0.71 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.18501 | 0.18501 | 0.18501 | 0.0 | 1.82 Other | | 0.01738 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334188 ave 334188 max 334188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334188 Ave neighs/atom = 167.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12590.492 -12590.492 -12674.553 -12674.553 325.32344 325.32344 31696.308 31696.308 -1210.6061 -1210.6061 4000 -12584.824 -12584.824 -12672.945 -12672.945 341.03716 341.03716 31676.374 31676.374 1074.3786 1074.3786 Loop time of 9.7139 on 1 procs for 1000 steps with 2000 atoms Performance: 8.894 ns/day, 2.698 hours/ns, 102.945 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4636 | 9.4636 | 9.4636 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07656 | 0.07656 | 0.07656 | 0.0 | 0.79 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.15679 | 0.15679 | 0.15679 | 0.0 | 1.61 Other | | 0.0169 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335282 ave 335282 max 335282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335282 Ave neighs/atom = 167.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12584.824 -12584.824 -12672.945 -12672.945 341.03716 341.03716 31676.374 31676.374 1074.3786 1074.3786 5000 -12589.21 -12589.21 -12673.112 -12673.112 324.70843 324.70843 31709.256 31709.256 -2002.8642 -2002.8642 Loop time of 9.80654 on 1 procs for 1000 steps with 2000 atoms Performance: 8.810 ns/day, 2.724 hours/ns, 101.973 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5561 | 9.5561 | 9.5561 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056797 | 0.056797 | 0.056797 | 0.0 | 0.58 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.16307 | 0.16307 | 0.16307 | 0.0 | 1.66 Other | | 0.03051 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334952 ave 334952 max 334952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334952 Ave neighs/atom = 167.476 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 327.44393395383, Press = 45.8701137403491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12589.21 -12589.21 -12673.112 -12673.112 324.70843 324.70843 31709.256 31709.256 -2002.8642 -2002.8642 6000 -12590.612 -12590.612 -12674.456 -12674.456 324.4861 324.4861 31636.641 31636.641 3951.0157 3951.0157 Loop time of 10.1889 on 1 procs for 1000 steps with 2000 atoms Performance: 8.480 ns/day, 2.830 hours/ns, 98.146 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8725 | 9.8725 | 9.8725 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050037 | 0.050037 | 0.050037 | 0.0 | 0.49 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.22337 | 0.22337 | 0.22337 | 0.0 | 2.19 Other | | 0.043 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334730 ave 334730 max 334730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334730 Ave neighs/atom = 167.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.925026394863, Press = 91.8188223849054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12590.612 -12590.612 -12674.456 -12674.456 324.4861 324.4861 31636.641 31636.641 3951.0157 3951.0157 7000 -12585.625 -12585.625 -12671.138 -12671.138 330.94573 330.94573 31725.716 31725.716 -2840.0117 -2840.0117 Loop time of 10.944 on 1 procs for 1000 steps with 2000 atoms Performance: 7.895 ns/day, 3.040 hours/ns, 91.374 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.664 | 10.664 | 10.664 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062397 | 0.062397 | 0.062397 | 0.0 | 0.57 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.20067 | 0.20067 | 0.20067 | 0.0 | 1.83 Other | | 0.01687 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335276 ave 335276 max 335276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335276 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.519975401748, Press = 6.31697396241788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12585.625 -12585.625 -12671.138 -12671.138 330.94573 330.94573 31725.716 31725.716 -2840.0117 -2840.0117 8000 -12588.323 -12588.323 -12675.683 -12675.683 338.09568 338.09568 31662.433 31662.433 1618.8792 1618.8792 Loop time of 11.2725 on 1 procs for 1000 steps with 2000 atoms Performance: 7.665 ns/day, 3.131 hours/ns, 88.711 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.018 | 11.018 | 11.018 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050648 | 0.050648 | 0.050648 | 0.0 | 0.45 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17828 | 0.17828 | 0.17828 | 0.0 | 1.58 Other | | 0.02578 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333960 ave 333960 max 333960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333960 Ave neighs/atom = 166.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.885036408338, Press = 20.5017226661131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12588.323 -12588.323 -12675.683 -12675.683 338.09568 338.09568 31662.433 31662.433 1618.8792 1618.8792 9000 -12584.317 -12584.317 -12671.63 -12671.63 337.91091 337.91091 31703.899 31703.899 -1419.3457 -1419.3457 Loop time of 10.5572 on 1 procs for 1000 steps with 2000 atoms Performance: 8.184 ns/day, 2.933 hours/ns, 94.722 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.3 | 10.3 | 10.3 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089182 | 0.089182 | 0.089182 | 0.0 | 0.84 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15175 | 0.15175 | 0.15175 | 0.0 | 1.44 Other | | 0.01647 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335394 ave 335394 max 335394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335394 Ave neighs/atom = 167.697 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.749480318489, Press = 3.56654774228228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12584.317 -12584.317 -12671.63 -12671.63 337.91091 337.91091 31703.899 31703.899 -1419.3457 -1419.3457 10000 -12588.611 -12588.611 -12672.769 -12672.769 325.69969 325.69969 31666.688 31666.688 1581.3265 1581.3265 Loop time of 9.52312 on 1 procs for 1000 steps with 2000 atoms Performance: 9.073 ns/day, 2.645 hours/ns, 105.008 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3264 | 9.3264 | 9.3264 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049742 | 0.049742 | 0.049742 | 0.0 | 0.52 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.13024 | 0.13024 | 0.13024 | 0.0 | 1.37 Other | | 0.01664 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335184 ave 335184 max 335184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335184 Ave neighs/atom = 167.592 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.029091570566, Press = 14.9977863039692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12588.611 -12588.611 -12672.769 -12672.769 325.69969 325.69969 31666.688 31666.688 1581.3265 1581.3265 11000 -12585.68 -12585.68 -12672.941 -12672.941 337.70859 337.70859 31707.74 31707.74 -2057.199 -2057.199 Loop time of 9.78377 on 1 procs for 1000 steps with 2000 atoms Performance: 8.831 ns/day, 2.718 hours/ns, 102.210 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5343 | 9.5343 | 9.5343 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051502 | 0.051502 | 0.051502 | 0.0 | 0.53 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.18102 | 0.18102 | 0.18102 | 0.0 | 1.85 Other | | 0.01696 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335356 ave 335356 max 335356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335356 Ave neighs/atom = 167.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.69918697475, Press = 2.03112472319209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12585.68 -12585.68 -12672.941 -12672.941 337.70859 337.70859 31707.74 31707.74 -2057.199 -2057.199 12000 -12586.304 -12586.304 -12674.904 -12674.904 342.89274 342.89274 31653.67 31653.67 2666.9258 2666.9258 Loop time of 9.03299 on 1 procs for 1000 steps with 2000 atoms Performance: 9.565 ns/day, 2.509 hours/ns, 110.705 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8207 | 8.8207 | 8.8207 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063169 | 0.063169 | 0.063169 | 0.0 | 0.70 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13226 | 0.13226 | 0.13226 | 0.0 | 1.46 Other | | 0.0168 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335438 ave 335438 max 335438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335438 Ave neighs/atom = 167.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.654852767717, Press = 18.2981809155453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12586.304 -12586.304 -12674.904 -12674.904 342.89274 342.89274 31653.67 31653.67 2666.9258 2666.9258 13000 -12587.231 -12587.231 -12673.383 -12673.383 333.4157 333.4157 31710.249 31710.249 -2554.3374 -2554.3374 Loop time of 9.93981 on 1 procs for 1000 steps with 2000 atoms Performance: 8.692 ns/day, 2.761 hours/ns, 100.606 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6621 | 9.6621 | 9.6621 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076175 | 0.076175 | 0.076175 | 0.0 | 0.77 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.18409 | 0.18409 | 0.18409 | 0.0 | 1.85 Other | | 0.01745 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335128 ave 335128 max 335128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335128 Ave neighs/atom = 167.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.068122080452, Press = -2.75817353526574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12587.231 -12587.231 -12673.383 -12673.383 333.4157 333.4157 31710.249 31710.249 -2554.3374 -2554.3374 14000 -12584.717 -12584.717 -12671.863 -12671.863 337.26386 337.26386 31668.497 31668.497 1367.1567 1367.1567 Loop time of 10.8588 on 1 procs for 1000 steps with 2000 atoms Performance: 7.957 ns/day, 3.016 hours/ns, 92.091 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.592 | 10.592 | 10.592 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075651 | 0.075651 | 0.075651 | 0.0 | 0.70 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.16121 | 0.16121 | 0.16121 | 0.0 | 1.48 Other | | 0.02964 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335520 ave 335520 max 335520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335520 Ave neighs/atom = 167.76 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.051725363501, Press = 10.331143695874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12584.717 -12584.717 -12671.863 -12671.863 337.26386 337.26386 31668.497 31668.497 1367.1567 1367.1567 15000 -12588.646 -12588.646 -12673.983 -12673.983 330.26266 330.26266 31683.683 31683.683 -129.27785 -129.27785 Loop time of 9.57321 on 1 procs for 1000 steps with 2000 atoms Performance: 9.025 ns/day, 2.659 hours/ns, 104.458 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3665 | 9.3665 | 9.3665 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049349 | 0.049349 | 0.049349 | 0.0 | 0.52 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14057 | 0.14057 | 0.14057 | 0.0 | 1.47 Other | | 0.01675 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335748 ave 335748 max 335748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335748 Ave neighs/atom = 167.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.844697611412, Press = 2.94684673173122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12588.646 -12588.646 -12673.983 -12673.983 330.26266 330.26266 31683.683 31683.683 -129.27785 -129.27785 16000 -12587.827 -12587.827 -12673.86 -12673.86 332.95736 332.95736 31674.484 31674.484 635.29117 635.29117 Loop time of 11.2142 on 1 procs for 1000 steps with 2000 atoms Performance: 7.705 ns/day, 3.115 hours/ns, 89.173 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050521 | 0.050521 | 0.050521 | 0.0 | 0.45 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.19874 | 0.19874 | 0.19874 | 0.0 | 1.77 Other | | 0.01697 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335452 ave 335452 max 335452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335452 Ave neighs/atom = 167.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.762539056231, Press = 7.71202880345454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12587.827 -12587.827 -12673.86 -12673.86 332.95736 332.95736 31674.484 31674.484 635.29117 635.29117 17000 -12585.396 -12585.396 -12672.782 -12672.782 338.19522 338.19522 31686.829 31686.829 -323.79529 -323.79529 Loop time of 9.99287 on 1 procs for 1000 steps with 2000 atoms Performance: 8.646 ns/day, 2.776 hours/ns, 100.071 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.767 | 9.767 | 9.767 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050892 | 0.050892 | 0.050892 | 0.0 | 0.51 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15725 | 0.15725 | 0.15725 | 0.0 | 1.57 Other | | 0.01768 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335594 ave 335594 max 335594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335594 Ave neighs/atom = 167.797 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.620715034363, Press = 0.674766637401402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12585.396 -12585.396 -12672.782 -12672.782 338.19522 338.19522 31686.829 31686.829 -323.79529 -323.79529 18000 -12589.481 -12589.481 -12674.04 -12674.04 327.25234 327.25234 31682.342 31682.342 -225.08218 -225.08218 Loop time of 9.60185 on 1 procs for 1000 steps with 2000 atoms Performance: 8.998 ns/day, 2.667 hours/ns, 104.147 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3704 | 9.3704 | 9.3704 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051918 | 0.051918 | 0.051918 | 0.0 | 0.54 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.16184 | 0.16184 | 0.16184 | 0.0 | 1.69 Other | | 0.0176 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335626 ave 335626 max 335626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335626 Ave neighs/atom = 167.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.519381993368, Press = 11.7756162328049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12589.481 -12589.481 -12674.04 -12674.04 327.25234 327.25234 31682.342 31682.342 -225.08218 -225.08218 19000 -12589.228 -12589.228 -12675.038 -12675.038 332.09352 332.09352 31682.864 31682.864 -521.29969 -521.29969 Loop time of 10.0578 on 1 procs for 1000 steps with 2000 atoms Performance: 8.590 ns/day, 2.794 hours/ns, 99.426 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8286 | 9.8286 | 9.8286 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064804 | 0.064804 | 0.064804 | 0.0 | 0.64 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.14761 | 0.14761 | 0.14761 | 0.0 | 1.47 Other | | 0.01668 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335666 ave 335666 max 335666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335666 Ave neighs/atom = 167.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.359180197575, Press = -0.676157368927005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12589.228 -12589.228 -12675.038 -12675.038 332.09352 332.09352 31682.864 31682.864 -521.29969 -521.29969 20000 -12585.071 -12585.071 -12672.126 -12672.126 336.91243 336.91243 31687.719 31687.719 -498.22309 -498.22309 Loop time of 10.0664 on 1 procs for 1000 steps with 2000 atoms Performance: 8.583 ns/day, 2.796 hours/ns, 99.340 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8381 | 9.8381 | 9.8381 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049941 | 0.049941 | 0.049941 | 0.0 | 0.50 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.16176 | 0.16176 | 0.16176 | 0.0 | 1.61 Other | | 0.01656 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335644 ave 335644 max 335644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335644 Ave neighs/atom = 167.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.32808821234, Press = 6.44531983466965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12585.071 -12585.071 -12672.126 -12672.126 336.91243 336.91243 31687.719 31687.719 -498.22309 -498.22309 21000 -12584.173 -12584.173 -12672.136 -12672.136 340.42795 340.42795 31679.37 31679.37 444.11795 444.11795 Loop time of 10.5442 on 1 procs for 1000 steps with 2000 atoms Performance: 8.194 ns/day, 2.929 hours/ns, 94.839 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.291 | 10.291 | 10.291 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050185 | 0.050185 | 0.050185 | 0.0 | 0.48 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.17284 | 0.17284 | 0.17284 | 0.0 | 1.64 Other | | 0.03007 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335658 ave 335658 max 335658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335658 Ave neighs/atom = 167.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.307081048365, Press = 0.649157953938299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12584.173 -12584.173 -12672.136 -12672.136 340.42795 340.42795 31679.37 31679.37 444.11795 444.11795 22000 -12586.841 -12586.841 -12673.382 -12673.382 334.9232 334.9232 31700.781 31700.781 -1719.1778 -1719.1778 Loop time of 9.62516 on 1 procs for 1000 steps with 2000 atoms Performance: 8.976 ns/day, 2.674 hours/ns, 103.894 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4223 | 9.4223 | 9.4223 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050602 | 0.050602 | 0.050602 | 0.0 | 0.53 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1353 | 0.1353 | 0.1353 | 0.0 | 1.41 Other | | 0.01689 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335538 ave 335538 max 335538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335538 Ave neighs/atom = 167.769 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.504678273097, Press = 5.17490719650232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12586.841 -12586.841 -12673.382 -12673.382 334.9232 334.9232 31700.781 31700.781 -1719.1778 -1719.1778 23000 -12586.4 -12586.4 -12674.953 -12674.953 342.71033 342.71033 31651.248 31651.248 2454.1711 2454.1711 Loop time of 11.8553 on 1 procs for 1000 steps with 2000 atoms Performance: 7.288 ns/day, 3.293 hours/ns, 84.350 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.559 | 11.559 | 11.559 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085471 | 0.085471 | 0.085471 | 0.0 | 0.72 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.19363 | 0.19363 | 0.19363 | 0.0 | 1.63 Other | | 0.01699 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335620 ave 335620 max 335620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335620 Ave neighs/atom = 167.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.472764578087, Press = 1.3403100886222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12586.4 -12586.4 -12674.953 -12674.953 342.71033 342.71033 31651.248 31651.248 2454.1711 2454.1711 24000 -12587.071 -12587.071 -12672.698 -12672.698 331.38728 331.38728 31742.204 31742.204 -5035.7584 -5035.7584 Loop time of 9.87128 on 1 procs for 1000 steps with 2000 atoms Performance: 8.753 ns/day, 2.742 hours/ns, 101.304 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6226 | 9.6226 | 9.6226 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058644 | 0.058644 | 0.058644 | 0.0 | 0.59 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.1726 | 0.1726 | 0.1726 | 0.0 | 1.75 Other | | 0.01742 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335680 ave 335680 max 335680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335680 Ave neighs/atom = 167.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.644277693258, Press = 7.21190212038531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12587.071 -12587.071 -12672.698 -12672.698 331.38728 331.38728 31742.204 31742.204 -5035.7584 -5035.7584 25000 -12583.825 -12583.825 -12672.771 -12672.771 344.22841 344.22841 31652.815 31652.815 2699.1102 2699.1102 Loop time of 10.0917 on 1 procs for 1000 steps with 2000 atoms Performance: 8.561 ns/day, 2.803 hours/ns, 99.091 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8673 | 9.8673 | 9.8673 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062727 | 0.062727 | 0.062727 | 0.0 | 0.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14467 | 0.14467 | 0.14467 | 0.0 | 1.43 Other | | 0.01703 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335106 ave 335106 max 335106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335106 Ave neighs/atom = 167.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.654989490696, Press = 1.44262311565224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12583.825 -12583.825 -12672.771 -12672.771 344.22841 344.22841 31652.815 31652.815 2699.1102 2699.1102 26000 -12587.612 -12587.612 -12671.57 -12671.57 324.92635 324.92635 31713.344 31713.344 -2287.2366 -2287.2366 Loop time of 10.9434 on 1 procs for 1000 steps with 2000 atoms Performance: 7.895 ns/day, 3.040 hours/ns, 91.380 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.657 | 10.657 | 10.657 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089055 | 0.089055 | 0.089055 | 0.0 | 0.81 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18065 | 0.18065 | 0.18065 | 0.0 | 1.65 Other | | 0.01683 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335688 ave 335688 max 335688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335688 Ave neighs/atom = 167.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.595982892547, Press = 3.77745270782607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12587.612 -12587.612 -12671.57 -12671.57 324.92635 324.92635 31713.344 31713.344 -2287.2366 -2287.2366 27000 -12588.308 -12588.308 -12673.034 -12673.034 327.90144 327.90144 31653.448 31653.448 2601.6124 2601.6124 Loop time of 9.13274 on 1 procs for 1000 steps with 2000 atoms Performance: 9.460 ns/day, 2.537 hours/ns, 109.496 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8908 | 8.8908 | 8.8908 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056224 | 0.056224 | 0.056224 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15534 | 0.15534 | 0.15534 | 0.0 | 1.70 Other | | 0.03031 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335122 ave 335122 max 335122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335122 Ave neighs/atom = 167.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.466153892541, Press = 3.40346716221984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12588.308 -12588.308 -12673.034 -12673.034 327.90144 327.90144 31653.448 31653.448 2601.6124 2601.6124 28000 -12587.223 -12587.223 -12672.749 -12672.749 330.99529 330.99529 31706.158 31706.158 -1832.1765 -1832.1765 Loop time of 8.64112 on 1 procs for 1000 steps with 2000 atoms Performance: 9.999 ns/day, 2.400 hours/ns, 115.726 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4282 | 8.4282 | 8.4282 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050792 | 0.050792 | 0.050792 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13231 | 0.13231 | 0.13231 | 0.0 | 1.53 Other | | 0.0298 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335534 ave 335534 max 335534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335534 Ave neighs/atom = 167.767 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.485758023222, Press = 2.78542993404439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12587.223 -12587.223 -12672.749 -12672.749 330.99529 330.99529 31706.158 31706.158 -1832.1765 -1832.1765 29000 -12582.57 -12582.57 -12673.427 -12673.427 351.62521 351.62521 31658.659 31658.659 2247.916 2247.916 Loop time of 8.93314 on 1 procs for 1000 steps with 2000 atoms Performance: 9.672 ns/day, 2.481 hours/ns, 111.943 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7238 | 8.7238 | 8.7238 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051374 | 0.051374 | 0.051374 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14113 | 0.14113 | 0.14113 | 0.0 | 1.58 Other | | 0.01684 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335162 ave 335162 max 335162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335162 Ave neighs/atom = 167.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.527766711254, Press = 2.37913565723524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12582.57 -12582.57 -12673.427 -12673.427 351.62521 351.62521 31658.659 31658.659 2247.916 2247.916 30000 -12588.283 -12588.283 -12674.41 -12674.41 333.32339 333.32339 31747.813 31747.813 -5622.0406 -5622.0406 Loop time of 7.96058 on 1 procs for 1000 steps with 2000 atoms Performance: 10.853 ns/day, 2.211 hours/ns, 125.619 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7604 | 7.7604 | 7.7604 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050632 | 0.050632 | 0.050632 | 0.0 | 0.64 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.13211 | 0.13211 | 0.13211 | 0.0 | 1.66 Other | | 0.01737 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335660 ave 335660 max 335660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335660 Ave neighs/atom = 167.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.580967262196, Press = 1.26727040224492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12588.283 -12588.283 -12674.41 -12674.41 333.32339 333.32339 31747.813 31747.813 -5622.0406 -5622.0406 31000 -12583.67 -12583.67 -12672.134 -12672.134 342.36735 342.36735 31646.453 31646.453 3568.5077 3568.5077 Loop time of 9.29904 on 1 procs for 1000 steps with 2000 atoms Performance: 9.291 ns/day, 2.583 hours/ns, 107.538 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0413 | 9.0413 | 9.0413 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063438 | 0.063438 | 0.063438 | 0.0 | 0.68 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.1772 | 0.1772 | 0.1772 | 0.0 | 1.91 Other | | 0.01711 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334972 ave 334972 max 334972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334972 Ave neighs/atom = 167.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.679508174866, Press = 3.44268203542947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12583.67 -12583.67 -12672.134 -12672.134 342.36735 342.36735 31646.453 31646.453 3568.5077 3568.5077 32000 -12589.901 -12589.901 -12675.692 -12675.692 332.01799 332.01799 31704.824 31704.824 -2074.3311 -2074.3311 Loop time of 9.21208 on 1 procs for 1000 steps with 2000 atoms Performance: 9.379 ns/day, 2.559 hours/ns, 108.553 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9876 | 8.9876 | 8.9876 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06312 | 0.06312 | 0.06312 | 0.0 | 0.69 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13137 | 0.13137 | 0.13137 | 0.0 | 1.43 Other | | 0.02996 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335266 ave 335266 max 335266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335266 Ave neighs/atom = 167.633 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.682412744097, Press = 1.83484178597213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12589.901 -12589.901 -12675.692 -12675.692 332.01799 332.01799 31704.824 31704.824 -2074.3311 -2074.3311 33000 -12587.879 -12587.879 -12673.035 -12673.035 329.56269 329.56269 31667.33 31667.33 1573.0836 1573.0836 Loop time of 11.0071 on 1 procs for 1000 steps with 2000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.850 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.755 | 10.755 | 10.755 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050237 | 0.050237 | 0.050237 | 0.0 | 0.46 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18382 | 0.18382 | 0.18382 | 0.0 | 1.67 Other | | 0.01756 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335110 ave 335110 max 335110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335110 Ave neighs/atom = 167.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.725501943688, Press = 3.2653765676618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12587.879 -12587.879 -12673.035 -12673.035 329.56269 329.56269 31667.33 31667.33 1573.0836 1573.0836 34000 -12583.985 -12583.985 -12670.958 -12670.958 336.59219 336.59219 31702.996 31702.996 -1170.6078 -1170.6078 Loop time of 9.61317 on 1 procs for 1000 steps with 2000 atoms Performance: 8.988 ns/day, 2.670 hours/ns, 104.024 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3843 | 9.3843 | 9.3843 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068171 | 0.068171 | 0.068171 | 0.0 | 0.71 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.14381 | 0.14381 | 0.14381 | 0.0 | 1.50 Other | | 0.01688 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335064 ave 335064 max 335064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335064 Ave neighs/atom = 167.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.754739610826, Press = 1.37369079095817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12583.985 -12583.985 -12670.958 -12670.958 336.59219 336.59219 31702.996 31702.996 -1170.6078 -1170.6078 35000 -12588.022 -12588.022 -12674.378 -12674.378 334.20405 334.20405 31684.787 31684.787 -42.957545 -42.957545 Loop time of 8.46881 on 1 procs for 1000 steps with 2000 atoms Performance: 10.202 ns/day, 2.352 hours/ns, 118.080 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2204 | 8.2204 | 8.2204 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050539 | 0.050539 | 0.050539 | 0.0 | 0.60 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1808 | 0.1808 | 0.1808 | 0.0 | 2.13 Other | | 0.01708 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335166 ave 335166 max 335166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335166 Ave neighs/atom = 167.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.771450471834, Press = 2.59946278442647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12588.022 -12588.022 -12674.378 -12674.378 334.20405 334.20405 31684.787 31684.787 -42.957545 -42.957545 36000 -12590.792 -12590.792 -12674.648 -12674.648 324.53041 324.53041 31699.394 31699.394 -1666.8195 -1666.8195 Loop time of 8.65236 on 1 procs for 1000 steps with 2000 atoms Performance: 9.986 ns/day, 2.403 hours/ns, 115.575 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4347 | 8.4347 | 8.4347 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050535 | 0.050535 | 0.050535 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14863 | 0.14863 | 0.14863 | 0.0 | 1.72 Other | | 0.01843 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334900 ave 334900 max 334900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334900 Ave neighs/atom = 167.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.756749882059, Press = 0.448194949205632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12590.792 -12590.792 -12674.648 -12674.648 324.53041 324.53041 31699.394 31699.394 -1666.8195 -1666.8195 37000 -12585.628 -12585.628 -12671.249 -12671.249 331.36162 331.36162 31676.262 31676.262 1173.8723 1173.8723 Loop time of 8.88192 on 1 procs for 1000 steps with 2000 atoms Performance: 9.728 ns/day, 2.467 hours/ns, 112.588 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.669 | 8.669 | 8.669 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063527 | 0.063527 | 0.063527 | 0.0 | 0.72 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13235 | 0.13235 | 0.13235 | 0.0 | 1.49 Other | | 0.01696 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335648 ave 335648 max 335648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335648 Ave neighs/atom = 167.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.695007405306, Press = 3.43771951929412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12585.628 -12585.628 -12671.249 -12671.249 331.36162 331.36162 31676.262 31676.262 1173.8723 1173.8723 38000 -12587.86 -12587.86 -12672.644 -12672.644 328.11993 328.11993 31700.712 31700.712 -1480.7444 -1480.7444 Loop time of 7.97382 on 1 procs for 1000 steps with 2000 atoms Performance: 10.835 ns/day, 2.215 hours/ns, 125.410 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7779 | 7.7779 | 7.7779 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04902 | 0.04902 | 0.04902 | 0.0 | 0.61 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13009 | 0.13009 | 0.13009 | 0.0 | 1.63 Other | | 0.01677 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334712 ave 334712 max 334712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334712 Ave neighs/atom = 167.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.683361750552, Press = 0.307072951970863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12587.86 -12587.86 -12672.644 -12672.644 328.11993 328.11993 31700.712 31700.712 -1480.7444 -1480.7444 39000 -12585.806 -12585.806 -12672.659 -12672.659 336.13264 336.13264 31670.119 31670.119 1286.2603 1286.2603 Loop time of 9.45088 on 1 procs for 1000 steps with 2000 atoms Performance: 9.142 ns/day, 2.625 hours/ns, 105.810 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2146 | 9.2146 | 9.2146 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060106 | 0.060106 | 0.060106 | 0.0 | 0.64 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.15861 | 0.15861 | 0.15861 | 0.0 | 1.68 Other | | 0.01753 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335348 ave 335348 max 335348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335348 Ave neighs/atom = 167.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.722992723805, Press = 3.14443396990758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12585.806 -12585.806 -12672.659 -12672.659 336.13264 336.13264 31670.119 31670.119 1286.2603 1286.2603 40000 -12589.038 -12589.038 -12672.646 -12672.646 323.57076 323.57076 31703.321 31703.321 -1137.5482 -1137.5482 Loop time of 9.81348 on 1 procs for 1000 steps with 2000 atoms Performance: 8.804 ns/day, 2.726 hours/ns, 101.901 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5854 | 9.5854 | 9.5854 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063386 | 0.063386 | 0.063386 | 0.0 | 0.65 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13417 | 0.13417 | 0.13417 | 0.0 | 1.37 Other | | 0.03048 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335230 ave 335230 max 335230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335230 Ave neighs/atom = 167.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.724203615085, Press = 0.639940429527301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12589.038 -12589.038 -12672.646 -12672.646 323.57076 323.57076 31703.321 31703.321 -1137.5482 -1137.5482 41000 -12588.386 -12588.386 -12674.751 -12674.751 334.24532 334.24532 31674.748 31674.748 556.69107 556.69107 Loop time of 8.5562 on 1 procs for 1000 steps with 2000 atoms Performance: 10.098 ns/day, 2.377 hours/ns, 116.874 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3271 | 8.3271 | 8.3271 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050546 | 0.050546 | 0.050546 | 0.0 | 0.59 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.16115 | 0.16115 | 0.16115 | 0.0 | 1.88 Other | | 0.01734 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333874 ave 333874 max 333874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333874 Ave neighs/atom = 166.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.667320606499, Press = 2.40251502895372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12588.386 -12588.386 -12674.751 -12674.751 334.24532 334.24532 31674.748 31674.748 556.69107 556.69107 42000 -12588.943 -12588.943 -12673.562 -12673.562 327.48326 327.48326 31693.596 31693.596 -493.39143 -493.39143 Loop time of 9.04672 on 1 procs for 1000 steps with 2000 atoms Performance: 9.550 ns/day, 2.513 hours/ns, 110.537 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8133 | 8.8133 | 8.8133 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051683 | 0.051683 | 0.051683 | 0.0 | 0.57 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.16453 | 0.16453 | 0.16453 | 0.0 | 1.82 Other | | 0.01716 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335474 ave 335474 max 335474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335474 Ave neighs/atom = 167.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.651182367436, Press = 1.15254068473082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12588.943 -12588.943 -12673.562 -12673.562 327.48326 327.48326 31693.596 31693.596 -493.39143 -493.39143 43000 -12580.877 -12580.877 -12667.776 -12667.776 336.30693 336.30693 31682.246 31682.246 1058.4432 1058.4432 Loop time of 8.27136 on 1 procs for 1000 steps with 2000 atoms Performance: 10.446 ns/day, 2.298 hours/ns, 120.899 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0534 | 8.0534 | 8.0534 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054265 | 0.054265 | 0.054265 | 0.0 | 0.66 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14672 | 0.14672 | 0.14672 | 0.0 | 1.77 Other | | 0.01694 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334390 ave 334390 max 334390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334390 Ave neighs/atom = 167.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.688719494002, Press = 2.3176797295843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12580.877 -12580.877 -12667.776 -12667.776 336.30693 336.30693 31682.246 31682.246 1058.4432 1058.4432 44000 -12587.587 -12587.587 -12674.378 -12674.378 335.89064 335.89064 31691.677 31691.677 -822.91138 -822.91138 Loop time of 9.46147 on 1 procs for 1000 steps with 2000 atoms Performance: 9.132 ns/day, 2.628 hours/ns, 105.692 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2354 | 9.2354 | 9.2354 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050432 | 0.050432 | 0.050432 | 0.0 | 0.53 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14542 | 0.14542 | 0.14542 | 0.0 | 1.54 Other | | 0.03015 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335064 ave 335064 max 335064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335064 Ave neighs/atom = 167.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.743115406238, Press = -0.466718331365762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12587.587 -12587.587 -12674.378 -12674.378 335.89064 335.89064 31691.677 31691.677 -822.91138 -822.91138 45000 -12586.313 -12586.313 -12672.503 -12672.503 333.56585 333.56585 31684.297 31684.297 312.15978 312.15978 Loop time of 9.81561 on 1 procs for 1000 steps with 2000 atoms Performance: 8.802 ns/day, 2.727 hours/ns, 101.879 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5826 | 9.5826 | 9.5826 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063217 | 0.063217 | 0.063217 | 0.0 | 0.64 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.15248 | 0.15248 | 0.15248 | 0.0 | 1.55 Other | | 0.01724 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335230 ave 335230 max 335230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335230 Ave neighs/atom = 167.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.715812235096, Press = 2.53361791371962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12586.313 -12586.313 -12672.503 -12672.503 333.56585 333.56585 31684.297 31684.297 312.15978 312.15978 46000 -12592.077 -12592.077 -12676.48 -12676.48 326.64824 326.64824 31664.148 31664.148 889.24109 889.24109 Loop time of 9.32312 on 1 procs for 1000 steps with 2000 atoms Performance: 9.267 ns/day, 2.590 hours/ns, 107.260 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1195 | 9.1195 | 9.1195 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051347 | 0.051347 | 0.051347 | 0.0 | 0.55 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.13463 | 0.13463 | 0.13463 | 0.0 | 1.44 Other | | 0.0176 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334658 ave 334658 max 334658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334658 Ave neighs/atom = 167.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.646203877484, Press = 0.196201674604227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12592.077 -12592.077 -12676.48 -12676.48 326.64824 326.64824 31664.148 31664.148 889.24109 889.24109 47000 -12585.108 -12585.108 -12669.427 -12669.427 326.32151 326.32151 31709.016 31709.016 -1231.7571 -1231.7571 Loop time of 11.655 on 1 procs for 1000 steps with 2000 atoms Performance: 7.413 ns/day, 3.237 hours/ns, 85.800 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.357 | 11.357 | 11.357 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07019 | 0.07019 | 0.07019 | 0.0 | 0.60 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.20696 | 0.20696 | 0.20696 | 0.0 | 1.78 Other | | 0.02076 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335724 ave 335724 max 335724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335724 Ave neighs/atom = 167.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.614312243054, Press = 2.00400436504283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -12585.108 -12585.108 -12669.427 -12669.427 326.32151 326.32151 31709.016 31709.016 -1231.7571 -1231.7571 48000 -12588.774 -12588.774 -12673.78 -12673.78 328.9853 328.9853 31666.277 31666.277 1123.8866 1123.8866 Loop time of 10.7809 on 1 procs for 1000 steps with 2000 atoms Performance: 8.014 ns/day, 2.995 hours/ns, 92.756 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.511 | 10.511 | 10.511 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075521 | 0.075521 | 0.075521 | 0.0 | 0.70 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.17605 | 0.17605 | 0.17605 | 0.0 | 1.63 Other | | 0.01825 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333992 ave 333992 max 333992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333992 Ave neighs/atom = 166.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.650497282154, Press = 1.06371351091988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -12588.774 -12588.774 -12673.78 -12673.78 328.9853 328.9853 31666.277 31666.277 1123.8866 1123.8866 49000 -12586.954 -12586.954 -12672.951 -12672.951 332.81662 332.81662 31708.038 31708.038 -1575.7203 -1575.7203 Loop time of 8.76344 on 1 procs for 1000 steps with 2000 atoms Performance: 9.859 ns/day, 2.434 hours/ns, 114.110 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.552 | 8.552 | 8.552 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053445 | 0.053445 | 0.053445 | 0.0 | 0.61 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.13955 | 0.13955 | 0.13955 | 0.0 | 1.59 Other | | 0.01839 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335730 ave 335730 max 335730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335730 Ave neighs/atom = 167.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.694100447746, Press = 2.0115550247692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -12586.954 -12586.954 -12672.951 -12672.951 332.81662 332.81662 31708.038 31708.038 -1575.7203 -1575.7203 50000 -12589.524 -12589.524 -12674.032 -12674.032 327.05472 327.05472 31658.729 31658.729 2078.4622 2078.4622 Loop time of 8.2805 on 1 procs for 1000 steps with 2000 atoms Performance: 10.434 ns/day, 2.300 hours/ns, 120.766 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0673 | 8.0673 | 8.0673 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051174 | 0.051174 | 0.051174 | 0.0 | 0.62 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.14507 | 0.14507 | 0.14507 | 0.0 | 1.75 Other | | 0.01694 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334166 ave 334166 max 334166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334166 Ave neighs/atom = 167.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.686589508753, Press = 0.719849347066673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -12589.524 -12589.524 -12674.032 -12674.032 327.05472 327.05472 31658.729 31658.729 2078.4622 2078.4622 51000 -12583.532 -12583.532 -12671.258 -12671.258 339.51163 339.51163 31743.756 31743.756 -4644.3044 -4644.3044 Loop time of 8.47973 on 1 procs for 1000 steps with 2000 atoms Performance: 10.189 ns/day, 2.355 hours/ns, 117.928 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2749 | 8.2749 | 8.2749 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05447 | 0.05447 | 0.05447 | 0.0 | 0.64 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13333 | 0.13333 | 0.13333 | 0.0 | 1.57 Other | | 0.01698 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335286 ave 335286 max 335286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335286 Ave neighs/atom = 167.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.714399634449, Press = 2.27863805278233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -12583.532 -12583.532 -12671.258 -12671.258 339.51163 339.51163 31743.756 31743.756 -4644.3044 -4644.3044 52000 -12584.392 -12584.392 -12671.602 -12671.602 337.50892 337.50892 31651.241 31651.241 3529.325 3529.325 Loop time of 8.59559 on 1 procs for 1000 steps with 2000 atoms Performance: 10.052 ns/day, 2.388 hours/ns, 116.339 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3804 | 8.3804 | 8.3804 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053101 | 0.053101 | 0.053101 | 0.0 | 0.62 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.14504 | 0.14504 | 0.14504 | 0.0 | 1.69 Other | | 0.01697 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334812 ave 334812 max 334812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334812 Ave neighs/atom = 167.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.713423907051, Press = 0.633296532610324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -12584.392 -12584.392 -12671.602 -12671.602 337.50892 337.50892 31651.241 31651.241 3529.325 3529.325 53000 -12585.235 -12585.235 -12671.673 -12671.673 334.52445 334.52445 31707.875 31707.875 -2071.2829 -2071.2829 Loop time of 9.40401 on 1 procs for 1000 steps with 2000 atoms Performance: 9.188 ns/day, 2.612 hours/ns, 106.338 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1806 | 9.1806 | 9.1806 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052334 | 0.052334 | 0.052334 | 0.0 | 0.56 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15314 | 0.15314 | 0.15314 | 0.0 | 1.63 Other | | 0.01788 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334594 ave 334594 max 334594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334594 Ave neighs/atom = 167.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.68491903069, Press = 1.61916893662633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -12585.235 -12585.235 -12671.673 -12671.673 334.52445 334.52445 31707.875 31707.875 -2071.2829 -2071.2829 54000 -12587.356 -12587.356 -12674.792 -12674.792 338.38487 338.38487 31669.656 31669.656 1147.8704 1147.8704 Loop time of 8.4229 on 1 procs for 1000 steps with 2000 atoms Performance: 10.258 ns/day, 2.340 hours/ns, 118.724 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2216 | 8.2216 | 8.2216 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050617 | 0.050617 | 0.050617 | 0.0 | 0.60 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13328 | 0.13328 | 0.13328 | 0.0 | 1.58 Other | | 0.01741 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335652 ave 335652 max 335652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335652 Ave neighs/atom = 167.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.708887262999, Press = 1.21137384631055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -12587.356 -12587.356 -12674.792 -12674.792 338.38487 338.38487 31669.656 31669.656 1147.8704 1147.8704 55000 -12584.534 -12584.534 -12669.463 -12669.463 328.68367 328.68367 31693.564 31693.564 -458.0405 -458.0405 Loop time of 9.91925 on 1 procs for 1000 steps with 2000 atoms Performance: 8.710 ns/day, 2.755 hours/ns, 100.814 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6704 | 9.6704 | 9.6704 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050569 | 0.050569 | 0.050569 | 0.0 | 0.51 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.1807 | 0.1807 | 0.1807 | 0.0 | 1.82 Other | | 0.01749 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335318 ave 335318 max 335318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335318 Ave neighs/atom = 167.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.760014210121, Press = 1.32559656630674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -12584.534 -12584.534 -12669.463 -12669.463 328.68367 328.68367 31693.564 31693.564 -458.0405 -458.0405 56000 -12584.946 -12584.946 -12670.353 -12670.353 330.53359 330.53359 31682.213 31682.213 773.31019 773.31019 Loop time of 8.76063 on 1 procs for 1000 steps with 2000 atoms Performance: 9.862 ns/day, 2.434 hours/ns, 114.147 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5379 | 8.5379 | 8.5379 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063429 | 0.063429 | 0.063429 | 0.0 | 0.72 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.14048 | 0.14048 | 0.14048 | 0.0 | 1.60 Other | | 0.0187 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335500 ave 335500 max 335500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335500 Ave neighs/atom = 167.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.744662781491, Press = 0.683208446806198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -12584.946 -12584.946 -12670.353 -12670.353 330.53359 330.53359 31682.213 31682.213 773.31019 773.31019 57000 -12587.473 -12587.473 -12673.941 -12673.941 334.63924 334.63924 31690.867 31690.867 -977.76859 -977.76859 Loop time of 9.91576 on 1 procs for 1000 steps with 2000 atoms Performance: 8.713 ns/day, 2.754 hours/ns, 100.850 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7022 | 9.7022 | 9.7022 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053873 | 0.053873 | 0.053873 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14145 | 0.14145 | 0.14145 | 0.0 | 1.43 Other | | 0.01819 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334786 ave 334786 max 334786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334786 Ave neighs/atom = 167.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.730844058214, Press = 1.91815106792111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -12587.473 -12587.473 -12673.941 -12673.941 334.63924 334.63924 31690.867 31690.867 -977.76859 -977.76859 58000 -12584.052 -12584.052 -12671.81 -12671.81 339.63575 339.63575 31688.448 31688.448 -183.55983 -183.55983 Loop time of 8.47407 on 1 procs for 1000 steps with 2000 atoms Performance: 10.196 ns/day, 2.354 hours/ns, 118.007 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2661 | 8.2661 | 8.2661 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051291 | 0.051291 | 0.051291 | 0.0 | 0.61 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.13764 | 0.13764 | 0.13764 | 0.0 | 1.62 Other | | 0.01897 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335758 ave 335758 max 335758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335758 Ave neighs/atom = 167.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.721912992431, Press = 0.219010044847704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -12584.052 -12584.052 -12671.81 -12671.81 339.63575 339.63575 31688.448 31688.448 -183.55983 -183.55983 59000 -12585.828 -12585.828 -12671.98 -12671.98 333.42045 333.42045 31692.423 31692.423 -597.40806 -597.40806 Loop time of 8.43575 on 1 procs for 1000 steps with 2000 atoms Performance: 10.242 ns/day, 2.343 hours/ns, 118.543 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2271 | 8.2271 | 8.2271 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052417 | 0.052417 | 0.052417 | 0.0 | 0.62 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.13805 | 0.13805 | 0.13805 | 0.0 | 1.64 Other | | 0.01812 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335348 ave 335348 max 335348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335348 Ave neighs/atom = 167.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.690541406655, Press = 2.44364736389811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -12585.828 -12585.828 -12671.98 -12671.98 333.42045 333.42045 31692.423 31692.423 -597.40806 -597.40806 60000 -12591.843 -12591.843 -12675.247 -12675.247 322.78201 322.78201 31667.903 31667.903 1081.0322 1081.0322 Loop time of 9.53845 on 1 procs for 1000 steps with 2000 atoms Performance: 9.058 ns/day, 2.650 hours/ns, 104.839 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3287 | 9.3287 | 9.3287 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05359 | 0.05359 | 0.05359 | 0.0 | 0.56 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13721 | 0.13721 | 0.13721 | 0.0 | 1.44 Other | | 0.01891 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335398 ave 335398 max 335398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335398 Ave neighs/atom = 167.699 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.638654724051, Press = 0.111841998722563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -12591.843 -12591.843 -12675.247 -12675.247 322.78201 322.78201 31667.903 31667.903 1081.0322 1081.0322 61000 -12586.661 -12586.661 -12671.778 -12671.778 329.41208 329.41208 31691.805 31691.805 32.763054 32.763054 Loop time of 11.7911 on 1 procs for 1000 steps with 2000 atoms Performance: 7.328 ns/day, 3.275 hours/ns, 84.810 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.489 | 11.489 | 11.489 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068151 | 0.068151 | 0.068151 | 0.0 | 0.58 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.21609 | 0.21609 | 0.21609 | 0.0 | 1.83 Other | | 0.01734 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335402 ave 335402 max 335402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335402 Ave neighs/atom = 167.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.604967965356, Press = 1.49449772633995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -12586.661 -12586.661 -12671.778 -12671.778 329.41208 329.41208 31691.805 31691.805 32.763054 32.763054 62000 -12586.944 -12586.944 -12674.334 -12674.334 338.20698 338.20698 31680.816 31680.816 170.72713 170.72713 Loop time of 9.46678 on 1 procs for 1000 steps with 2000 atoms Performance: 9.127 ns/day, 2.630 hours/ns, 105.633 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2347 | 9.2347 | 9.2347 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051801 | 0.051801 | 0.051801 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16258 | 0.16258 | 0.16258 | 0.0 | 1.72 Other | | 0.01765 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334138 ave 334138 max 334138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334138 Ave neighs/atom = 167.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.588975695068, Press = 0.656498704040715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -12586.944 -12586.944 -12674.334 -12674.334 338.20698 338.20698 31680.816 31680.816 170.72713 170.72713 63000 -12589.985 -12589.985 -12675.202 -12675.202 329.7956 329.7956 31687.28 31687.28 -85.945258 -85.945258 Loop time of 9.12335 on 1 procs for 1000 steps with 2000 atoms Performance: 9.470 ns/day, 2.534 hours/ns, 109.609 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8865 | 8.8865 | 8.8865 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054668 | 0.054668 | 0.054668 | 0.0 | 0.60 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16451 | 0.16451 | 0.16451 | 0.0 | 1.80 Other | | 0.01762 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335336 ave 335336 max 335336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335336 Ave neighs/atom = 167.668 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.548271902916, Press = 1.41924392384013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -12589.985 -12589.985 -12675.202 -12675.202 329.7956 329.7956 31687.28 31687.28 -85.945258 -85.945258 64000 -12586.264 -12586.264 -12675.155 -12675.155 344.01721 344.01721 31681.364 31681.364 326.74071 326.74071 Loop time of 8.93732 on 1 procs for 1000 steps with 2000 atoms Performance: 9.667 ns/day, 2.483 hours/ns, 111.890 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7097 | 8.7097 | 8.7097 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055986 | 0.055986 | 0.055986 | 0.0 | 0.63 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15037 | 0.15037 | 0.15037 | 0.0 | 1.68 Other | | 0.02126 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334134 ave 334134 max 334134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334134 Ave neighs/atom = 167.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.520588778909, Press = 0.321399037191971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -12586.264 -12586.264 -12675.155 -12675.155 344.01721 344.01721 31681.364 31681.364 326.74071 326.74071 65000 -12589.672 -12589.672 -12674.465 -12674.465 328.15474 328.15474 31700.249 31700.249 -1560.2563 -1560.2563 Loop time of 9.93427 on 1 procs for 1000 steps with 2000 atoms Performance: 8.697 ns/day, 2.760 hours/ns, 100.662 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7007 | 9.7007 | 9.7007 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054763 | 0.054763 | 0.054763 | 0.0 | 0.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16093 | 0.16093 | 0.16093 | 0.0 | 1.62 Other | | 0.01781 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334952 ave 334952 max 334952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334952 Ave neighs/atom = 167.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.478136421632, Press = 1.87765204243037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -12589.672 -12589.672 -12674.465 -12674.465 328.15474 328.15474 31700.249 31700.249 -1560.2563 -1560.2563 66000 -12582.422 -12582.422 -12671.215 -12671.215 343.63729 343.63729 31680.335 31680.335 1155.0943 1155.0943 Loop time of 10.213 on 1 procs for 1000 steps with 2000 atoms Performance: 8.460 ns/day, 2.837 hours/ns, 97.915 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9685 | 9.9685 | 9.9685 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072521 | 0.072521 | 0.072521 | 0.0 | 0.71 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15367 | 0.15367 | 0.15367 | 0.0 | 1.50 Other | | 0.01823 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335230 ave 335230 max 335230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335230 Ave neighs/atom = 167.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.513408437085, Press = -0.238549111579351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -12582.422 -12582.422 -12671.215 -12671.215 343.63729 343.63729 31680.335 31680.335 1155.0943 1155.0943 67000 -12590.026 -12590.026 -12676.264 -12676.264 333.74848 333.74848 31692.529 31692.529 -1281.7052 -1281.7052 Loop time of 10.4979 on 1 procs for 1000 steps with 2000 atoms Performance: 8.230 ns/day, 2.916 hours/ns, 95.257 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.243 | 10.243 | 10.243 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051443 | 0.051443 | 0.051443 | 0.0 | 0.49 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.18604 | 0.18604 | 0.18604 | 0.0 | 1.77 Other | | 0.01762 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334530 ave 334530 max 334530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334530 Ave neighs/atom = 167.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.514357792904, Press = 1.53889212172418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -12590.026 -12590.026 -12676.264 -12676.264 333.74848 333.74848 31692.529 31692.529 -1281.7052 -1281.7052 68000 -12585.689 -12585.689 -12673.089 -12673.089 338.24748 338.24748 31674.086 31674.086 1055.443 1055.443 Loop time of 11.0802 on 1 procs for 1000 steps with 2000 atoms Performance: 7.798 ns/day, 3.078 hours/ns, 90.251 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.858 | 10.858 | 10.858 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051131 | 0.051131 | 0.051131 | 0.0 | 0.46 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.15311 | 0.15311 | 0.15311 | 0.0 | 1.38 Other | | 0.0181 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335484 ave 335484 max 335484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335484 Ave neighs/atom = 167.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.539777978501, Press = 0.432796777202057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -12585.689 -12585.689 -12673.089 -12673.089 338.24748 338.24748 31674.086 31674.086 1055.443 1055.443 69000 -12588.617 -12588.617 -12672.743 -12672.743 325.57783 325.57783 31696.266 31696.266 -1175.2922 -1175.2922 Loop time of 8.91288 on 1 procs for 1000 steps with 2000 atoms Performance: 9.694 ns/day, 2.476 hours/ns, 112.197 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6982 | 8.6982 | 8.6982 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054159 | 0.054159 | 0.054159 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14255 | 0.14255 | 0.14255 | 0.0 | 1.60 Other | | 0.0179 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335152 ave 335152 max 335152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335152 Ave neighs/atom = 167.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.568894226067, Press = 1.21135545833752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -12588.617 -12588.617 -12672.743 -12672.743 325.57783 325.57783 31696.266 31696.266 -1175.2922 -1175.2922 70000 -12583.809 -12583.809 -12672.151 -12672.151 341.89455 341.89455 31678.046 31678.046 1240.5182 1240.5182 Loop time of 8.9186 on 1 procs for 1000 steps with 2000 atoms Performance: 9.688 ns/day, 2.477 hours/ns, 112.125 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6983 | 8.6983 | 8.6983 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05079 | 0.05079 | 0.05079 | 0.0 | 0.57 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15233 | 0.15233 | 0.15233 | 0.0 | 1.71 Other | | 0.01711 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335414 ave 335414 max 335414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335414 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.574629655515, Press = 0.575598129229866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -12583.809 -12583.809 -12672.151 -12672.151 341.89455 341.89455 31678.046 31678.046 1240.5182 1240.5182 71000 -12586.309 -12586.309 -12670.141 -12670.141 324.44177 324.44177 31718.359 31718.359 -2603.8861 -2603.8861 Loop time of 9.008 on 1 procs for 1000 steps with 2000 atoms Performance: 9.591 ns/day, 2.502 hours/ns, 111.012 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7943 | 8.7943 | 8.7943 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063336 | 0.063336 | 0.063336 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13341 | 0.13341 | 0.13341 | 0.0 | 1.48 Other | | 0.01692 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333966 ave 333966 max 333966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333966 Ave neighs/atom = 166.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.583164177523, Press = 0.932055157067086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -12586.309 -12586.309 -12670.141 -12670.141 324.44177 324.44177 31718.359 31718.359 -2603.8861 -2603.8861 72000 -12587.175 -12587.175 -12671.292 -12671.292 325.54128 325.54128 31639.673 31639.673 4183.8931 4183.8931 Loop time of 8.93384 on 1 procs for 1000 steps with 2000 atoms Performance: 9.671 ns/day, 2.482 hours/ns, 111.934 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6947 | 8.6947 | 8.6947 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064369 | 0.064369 | 0.064369 | 0.0 | 0.72 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15781 | 0.15781 | 0.15781 | 0.0 | 1.77 Other | | 0.01696 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335208 ave 335208 max 335208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335208 Ave neighs/atom = 167.604 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.629821163402, Press = 1.10778030872214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -12587.175 -12587.175 -12671.292 -12671.292 325.54128 325.54128 31639.673 31639.673 4183.8931 4183.8931 73000 -12584.987 -12584.987 -12670.969 -12670.969 332.7615 332.7615 31711.859 31711.859 -1972.9473 -1972.9473 Loop time of 8.1894 on 1 procs for 1000 steps with 2000 atoms Performance: 10.550 ns/day, 2.275 hours/ns, 122.109 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9731 | 7.9731 | 7.9731 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062808 | 0.062808 | 0.062808 | 0.0 | 0.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13609 | 0.13609 | 0.13609 | 0.0 | 1.66 Other | | 0.01737 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335428 ave 335428 max 335428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335428 Ave neighs/atom = 167.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.624290684935, Press = 0.494834164289054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -12584.987 -12584.987 -12670.969 -12670.969 332.7615 332.7615 31711.859 31711.859 -1972.9473 -1972.9473 74000 -12590.313 -12590.313 -12675.247 -12675.247 328.70325 328.70325 31662.415 31662.415 1236.1079 1236.1079 Loop time of 8.30479 on 1 procs for 1000 steps with 2000 atoms Performance: 10.404 ns/day, 2.307 hours/ns, 120.412 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0924 | 8.0924 | 8.0924 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052602 | 0.052602 | 0.052602 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14267 | 0.14267 | 0.14267 | 0.0 | 1.72 Other | | 0.01714 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334926 ave 334926 max 334926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334926 Ave neighs/atom = 167.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.591919188191, Press = 0.924220068943808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -12590.313 -12590.313 -12675.247 -12675.247 328.70325 328.70325 31662.415 31662.415 1236.1079 1236.1079 75000 -12586.146 -12586.146 -12671.511 -12671.511 330.36846 330.36846 31695.034 31695.034 -843.80268 -843.80268 Loop time of 8.87651 on 1 procs for 1000 steps with 2000 atoms Performance: 9.734 ns/day, 2.466 hours/ns, 112.657 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6246 | 8.6246 | 8.6246 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065789 | 0.065789 | 0.065789 | 0.0 | 0.74 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.16884 | 0.16884 | 0.16884 | 0.0 | 1.90 Other | | 0.01722 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335806 ave 335806 max 335806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335806 Ave neighs/atom = 167.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.574763970929, Press = 0.430966066216989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -12586.146 -12586.146 -12671.511 -12671.511 330.36846 330.36846 31695.034 31695.034 -843.80268 -843.80268 76000 -12586.454 -12586.454 -12670.19 -12670.19 324.0686 324.0686 31673.128 31673.128 1065.3593 1065.3593 Loop time of 8.78968 on 1 procs for 1000 steps with 2000 atoms Performance: 9.830 ns/day, 2.442 hours/ns, 113.770 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5734 | 8.5734 | 8.5734 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050829 | 0.050829 | 0.050829 | 0.0 | 0.58 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14803 | 0.14803 | 0.14803 | 0.0 | 1.68 Other | | 0.01734 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335482 ave 335482 max 335482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335482 Ave neighs/atom = 167.741 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.536800385746, Press = 1.20947100054479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -12586.454 -12586.454 -12670.19 -12670.19 324.0686 324.0686 31673.128 31673.128 1065.3593 1065.3593 77000 -12587.335 -12587.335 -12674.173 -12674.173 336.07229 336.07229 31688.368 31688.368 -51.681988 -51.681988 Loop time of 8.69617 on 1 procs for 1000 steps with 2000 atoms Performance: 9.935 ns/day, 2.416 hours/ns, 114.993 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4783 | 8.4783 | 8.4783 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049598 | 0.049598 | 0.049598 | 0.0 | 0.57 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1513 | 0.1513 | 0.1513 | 0.0 | 1.74 Other | | 0.01694 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335778 ave 335778 max 335778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335778 Ave neighs/atom = 167.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.529772844581, Press = 0.17205316753589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -12587.335 -12587.335 -12674.173 -12674.173 336.07229 336.07229 31688.368 31688.368 -51.681988 -51.681988 78000 -12587.148 -12587.148 -12673.011 -12673.011 332.29842 332.29842 31703.449 31703.449 -1437.578 -1437.578 Loop time of 8.40637 on 1 procs for 1000 steps with 2000 atoms Performance: 10.278 ns/day, 2.335 hours/ns, 118.957 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1823 | 8.1823 | 8.1823 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049975 | 0.049975 | 0.049975 | 0.0 | 0.59 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.14417 | 0.14417 | 0.14417 | 0.0 | 1.71 Other | | 0.02987 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334396 ave 334396 max 334396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334396 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.490825239309, Press = 1.5595927002598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -12587.148 -12587.148 -12673.011 -12673.011 332.29842 332.29842 31703.449 31703.449 -1437.578 -1437.578 79000 -12587.304 -12587.304 -12674.001 -12674.001 335.52526 335.52526 31665.57 31665.57 1681.6821 1681.6821 Loop time of 8.62984 on 1 procs for 1000 steps with 2000 atoms Performance: 10.012 ns/day, 2.397 hours/ns, 115.877 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.39 | 8.39 | 8.39 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064664 | 0.064664 | 0.064664 | 0.0 | 0.75 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15828 | 0.15828 | 0.15828 | 0.0 | 1.83 Other | | 0.01688 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334734 ave 334734 max 334734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334734 Ave neighs/atom = 167.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.45611243208, Press = -0.0126244494489994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -12587.304 -12587.304 -12674.001 -12674.001 335.52526 335.52526 31665.57 31665.57 1681.6821 1681.6821 80000 -12590.005 -12590.005 -12675.632 -12675.632 331.38338 331.38338 31692.985 31692.985 -1009.0643 -1009.0643 Loop time of 8.62862 on 1 procs for 1000 steps with 2000 atoms Performance: 10.013 ns/day, 2.397 hours/ns, 115.893 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3912 | 8.3912 | 8.3912 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076075 | 0.076075 | 0.076075 | 0.0 | 0.88 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14459 | 0.14459 | 0.14459 | 0.0 | 1.68 Other | | 0.01667 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335212 ave 335212 max 335212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335212 Ave neighs/atom = 167.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.4152484256, Press = 1.15013983862167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -12590.005 -12590.005 -12675.632 -12675.632 331.38338 331.38338 31692.985 31692.985 -1009.0643 -1009.0643 81000 -12587.604 -12587.604 -12673.664 -12673.664 333.06216 333.06216 31675.924 31675.924 617.14816 617.14816 Loop time of 8.5523 on 1 procs for 1000 steps with 2000 atoms Performance: 10.103 ns/day, 2.376 hours/ns, 116.928 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3146 | 8.3146 | 8.3146 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051402 | 0.051402 | 0.051402 | 0.0 | 0.60 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14198 | 0.14198 | 0.14198 | 0.0 | 1.66 Other | | 0.0443 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335298 ave 335298 max 335298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335298 Ave neighs/atom = 167.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.399458908667, Press = 0.558564196608582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -12587.604 -12587.604 -12673.664 -12673.664 333.06216 333.06216 31675.924 31675.924 617.14816 617.14816 82000 -12584.375 -12584.375 -12673.234 -12673.234 343.89724 343.89724 31705.446 31705.446 -1258.1486 -1258.1486 Loop time of 8.79073 on 1 procs for 1000 steps with 2000 atoms Performance: 9.829 ns/day, 2.442 hours/ns, 113.756 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5889 | 8.5889 | 8.5889 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050065 | 0.050065 | 0.050065 | 0.0 | 0.57 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13387 | 0.13387 | 0.13387 | 0.0 | 1.52 Other | | 0.01786 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335460 ave 335460 max 335460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335460 Ave neighs/atom = 167.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.391023106147, Press = 0.684258191081599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -12584.375 -12584.375 -12673.234 -12673.234 343.89724 343.89724 31705.446 31705.446 -1258.1486 -1258.1486 83000 -12587.985 -12587.985 -12671.775 -12671.775 324.27249 324.27249 31672.729 31672.729 1180.899 1180.899 Loop time of 9.87253 on 1 procs for 1000 steps with 2000 atoms Performance: 8.752 ns/day, 2.742 hours/ns, 101.291 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6005 | 9.6005 | 9.6005 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063562 | 0.063562 | 0.063562 | 0.0 | 0.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19149 | 0.19149 | 0.19149 | 0.0 | 1.94 Other | | 0.01694 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334288 ave 334288 max 334288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334288 Ave neighs/atom = 167.144 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.415769758805, Press = 1.12262807417259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -12587.985 -12587.985 -12671.775 -12671.775 324.27249 324.27249 31672.729 31672.729 1180.899 1180.899 84000 -12581.759 -12581.759 -12671.422 -12671.422 347.00528 347.00528 31705.787 31705.787 -1441.96 -1441.96 Loop time of 9.99657 on 1 procs for 1000 steps with 2000 atoms Performance: 8.643 ns/day, 2.777 hours/ns, 100.034 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6947 | 9.6947 | 9.6947 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070958 | 0.070958 | 0.070958 | 0.0 | 0.71 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20061 | 0.20061 | 0.20061 | 0.0 | 2.01 Other | | 0.03026 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335360 ave 335360 max 335360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335360 Ave neighs/atom = 167.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.445882109467, Press = -0.101869683647422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -12581.759 -12581.759 -12671.422 -12671.422 347.00528 347.00528 31705.787 31705.787 -1441.96 -1441.96 85000 -12588.605 -12588.605 -12674.629 -12674.629 332.92432 332.92432 31658.717 31658.717 1991.8721 1991.8721 Loop time of 8.95758 on 1 procs for 1000 steps with 2000 atoms Performance: 9.645 ns/day, 2.488 hours/ns, 111.637 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7318 | 8.7318 | 8.7318 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062387 | 0.062387 | 0.062387 | 0.0 | 0.70 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.14647 | 0.14647 | 0.14647 | 0.0 | 1.64 Other | | 0.0168 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335166 ave 335166 max 335166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335166 Ave neighs/atom = 167.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.455831358906, Press = 1.72110282667422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -12588.605 -12588.605 -12674.629 -12674.629 332.92432 332.92432 31658.717 31658.717 1991.8721 1991.8721 86000 -12583.435 -12583.435 -12671.533 -12671.533 340.9506 340.9506 31695.714 31695.714 -663.55189 -663.55189 Loop time of 8.50994 on 1 procs for 1000 steps with 2000 atoms Performance: 10.153 ns/day, 2.364 hours/ns, 117.510 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3081 | 8.3081 | 8.3081 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052058 | 0.052058 | 0.052058 | 0.0 | 0.61 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13273 | 0.13273 | 0.13273 | 0.0 | 1.56 Other | | 0.01704 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335552 ave 335552 max 335552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335552 Ave neighs/atom = 167.776 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.486639178013, Press = 0.0181076665516551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -12583.435 -12583.435 -12671.533 -12671.533 340.9506 340.9506 31695.714 31695.714 -663.55189 -663.55189 87000 -12587.356 -12587.356 -12672.664 -12672.664 330.14977 330.14977 31682.253 31682.253 67.879546 67.879546 Loop time of 9.10386 on 1 procs for 1000 steps with 2000 atoms Performance: 9.490 ns/day, 2.529 hours/ns, 109.844 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8455 | 8.8455 | 8.8455 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071362 | 0.071362 | 0.071362 | 0.0 | 0.78 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16996 | 0.16996 | 0.16996 | 0.0 | 1.87 Other | | 0.01697 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335226 ave 335226 max 335226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335226 Ave neighs/atom = 167.613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.466142116342, Press = 1.11292289124201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -12587.356 -12587.356 -12672.664 -12672.664 330.14977 330.14977 31682.253 31682.253 67.879546 67.879546 88000 -12590.705 -12590.705 -12675.383 -12675.383 327.71176 327.71176 31682.872 31682.872 -260.73408 -260.73408 Loop time of 9.65078 on 1 procs for 1000 steps with 2000 atoms Performance: 8.953 ns/day, 2.681 hours/ns, 103.619 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4039 | 9.4039 | 9.4039 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054741 | 0.054741 | 0.054741 | 0.0 | 0.57 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.17463 | 0.17463 | 0.17463 | 0.0 | 1.81 Other | | 0.01742 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335412 ave 335412 max 335412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335412 Ave neighs/atom = 167.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.443607856889, Press = 0.204369593511928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -12590.705 -12590.705 -12675.383 -12675.383 327.71176 327.71176 31682.872 31682.872 -260.73408 -260.73408 89000 -12586.807 -12586.807 -12673.601 -12673.601 335.89967 335.89967 31684.387 31684.387 -329.80545 -329.80545 Loop time of 9.88709 on 1 procs for 1000 steps with 2000 atoms Performance: 8.739 ns/day, 2.746 hours/ns, 101.142 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6497 | 9.6497 | 9.6497 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076214 | 0.076214 | 0.076214 | 0.0 | 0.77 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14428 | 0.14428 | 0.14428 | 0.0 | 1.46 Other | | 0.01681 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335380 ave 335380 max 335380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335380 Ave neighs/atom = 167.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.410490086018, Press = 1.06014647685572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -12586.807 -12586.807 -12673.601 -12673.601 335.89967 335.89967 31684.387 31684.387 -329.80545 -329.80545 90000 -12589.048 -12589.048 -12673.865 -12673.865 328.25405 328.25405 31673.327 31673.327 655.15697 655.15697 Loop time of 8.08642 on 1 procs for 1000 steps with 2000 atoms Performance: 10.685 ns/day, 2.246 hours/ns, 123.664 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8484 | 7.8484 | 7.8484 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063441 | 0.063441 | 0.063441 | 0.0 | 0.78 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.15741 | 0.15741 | 0.15741 | 0.0 | 1.95 Other | | 0.01711 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335734 ave 335734 max 335734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335734 Ave neighs/atom = 167.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.400429714277, Press = 0.0969586938767764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -12589.048 -12589.048 -12673.865 -12673.865 328.25405 328.25405 31673.327 31673.327 655.15697 655.15697 91000 -12589.23 -12589.23 -12676.291 -12676.291 336.93476 336.93476 31695.696 31695.696 -1622.5025 -1622.5025 Loop time of 8.83074 on 1 procs for 1000 steps with 2000 atoms Performance: 9.784 ns/day, 2.453 hours/ns, 113.241 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5967 | 8.5967 | 8.5967 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050666 | 0.050666 | 0.050666 | 0.0 | 0.57 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15326 | 0.15326 | 0.15326 | 0.0 | 1.74 Other | | 0.03012 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335540 ave 335540 max 335540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335540 Ave neighs/atom = 167.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.348960770164, Press = 0.930221483810695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -12589.23 -12589.23 -12676.291 -12676.291 336.93476 336.93476 31695.696 31695.696 -1622.5025 -1622.5025 92000 -12588.158 -12588.158 -12675.994 -12675.994 339.93511 339.93511 31674.877 31674.877 531.77321 531.77321 Loop time of 9.59701 on 1 procs for 1000 steps with 2000 atoms Performance: 9.003 ns/day, 2.666 hours/ns, 104.199 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3311 | 9.3311 | 9.3311 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064279 | 0.064279 | 0.064279 | 0.0 | 0.67 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16999 | 0.16999 | 0.16999 | 0.0 | 1.77 Other | | 0.03155 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335672 ave 335672 max 335672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335672 Ave neighs/atom = 167.836 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 31684.309682491 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0