# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.195095829665661*${_u_distance} variable latticeconst_converted equal 4.195095829665661*1 lattice bcc ${latticeconst_converted} lattice bcc 4.19509582966566 Lattice spacing in x,y,z = 4.1950958 4.1950958 4.1950958 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.950958 41.950958 41.950958) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 kim_interactions Na #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimKoLee_2020_Na__MO_321355778754_000 pair_coeff * * Na #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 22.98977 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 73828.7742291291 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 73828.7742291291/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 73828.7742291291/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 73828.7742291291/(1*1*${_u_distance}) variable V0_metal equal 73828.7742291291/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 73828.7742291291*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 73828.7742291291 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2139.8514 -2139.8514 -2225.9344 -2225.9344 333.15 333.15 73828.774 73828.774 1245.4039 1245.4039 1000 -2037.8936 -2037.8936 -2123.007 -2123.007 329.39777 329.39777 78125.94 78125.94 -100.59519 -100.59519 Loop time of 20.0141 on 1 procs for 1000 steps with 2000 atoms Performance: 4.317 ns/day, 5.559 hours/ns, 49.965 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 | 19.827 | 19.827 | 19.827 | 0.0 | 99.06 Neigh | 0.06457 | 0.06457 | 0.06457 | 0.0 | 0.32 Comm | 0.020527 | 0.020527 | 0.020527 | 0.0 | 0.10 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.092058 | 0.092058 | 0.092058 | 0.0 | 0.46 Other | | 0.01006 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2797.00 ave 2797 max 2797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63500.0 ave 63500 max 63500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63500 Ave neighs/atom = 31.750000 Neighbor list builds = 13 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2037.8936 -2037.8936 -2123.007 -2123.007 329.39777 329.39777 78125.94 78125.94 -100.59519 -100.59519 2000 -2045.4009 -2045.4009 -2133.0513 -2133.0513 339.21618 339.21618 77868.818 77868.818 -102.76888 -102.76888 Loop time of 19.8188 on 1 procs for 1000 steps with 2000 atoms Performance: 4.359 ns/day, 5.505 hours/ns, 50.457 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.646 | 19.646 | 19.646 | 0.0 | 99.13 Neigh | 0.046483 | 0.046483 | 0.046483 | 0.0 | 0.23 Comm | 0.028511 | 0.028511 | 0.028511 | 0.0 | 0.14 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.087598 | 0.087598 | 0.087598 | 0.0 | 0.44 Other | | 0.01008 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2801.00 ave 2801 max 2801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62956.0 ave 62956 max 62956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62956 Ave neighs/atom = 31.478000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2045.4009 -2045.4009 -2133.0513 -2133.0513 339.21618 339.21618 77868.818 77868.818 -102.76888 -102.76888 3000 -2047.5722 -2047.5722 -2131.2947 -2131.2947 324.01489 324.01489 77479.576 77479.576 187.42585 187.42585 Loop time of 19.7143 on 1 procs for 1000 steps with 2000 atoms Performance: 4.383 ns/day, 5.476 hours/ns, 50.725 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.53 | 19.53 | 19.53 | 0.0 | 99.06 Neigh | 0.06497 | 0.06497 | 0.06497 | 0.0 | 0.33 Comm | 0.02083 | 0.02083 | 0.02083 | 0.0 | 0.11 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.088938 | 0.088938 | 0.088938 | 0.0 | 0.45 Other | | 0.009988 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2847.00 ave 2847 max 2847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63224.0 ave 63224 max 63224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63224 Ave neighs/atom = 31.612000 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -2047.5722 -2047.5722 -2131.2947 -2131.2947 324.01489 324.01489 77479.576 77479.576 187.42585 187.42585 4000 -2047.644 -2047.644 -2133.1659 -2133.1659 330.97869 330.97869 77659.127 77659.127 21.555076 21.555076 Loop time of 19.0209 on 1 procs for 1000 steps with 2000 atoms Performance: 4.542 ns/day, 5.284 hours/ns, 52.574 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.86 | 18.86 | 18.86 | 0.0 | 99.15 Neigh | 0.044277 | 0.044277 | 0.044277 | 0.0 | 0.23 Comm | 0.020421 | 0.020421 | 0.020421 | 0.0 | 0.11 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.086495 | 0.086495 | 0.086495 | 0.0 | 0.45 Other | | 0.009845 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2799.00 ave 2799 max 2799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62894.0 ave 62894 max 62894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62894 Ave neighs/atom = 31.447000 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2047.644 -2047.644 -2133.1659 -2133.1659 330.97869 330.97869 77659.127 77659.127 21.555076 21.555076 5000 -2044.9437 -2044.9437 -2132.0387 -2132.0387 337.06667 337.06667 78068.698 78068.698 -291.4125 -291.4125 Loop time of 18.8902 on 1 procs for 1000 steps with 2000 atoms Performance: 4.574 ns/day, 5.247 hours/ns, 52.937 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.727 | 18.727 | 18.727 | 0.0 | 99.14 Neigh | 0.045519 | 0.045519 | 0.045519 | 0.0 | 0.24 Comm | 0.020175 | 0.020175 | 0.020175 | 0.0 | 0.11 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.087455 | 0.087455 | 0.087455 | 0.0 | 0.46 Other | | 0.009931 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2819.00 ave 2819 max 2819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62730.0 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 31.365000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.831920375793, Press = -303.118250805195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -2044.9437 -2044.9437 -2132.0387 -2132.0387 337.06667 337.06667 78068.698 78068.698 -291.4125 -291.4125 6000 -2044.2555 -2044.2555 -2131.9351 -2131.9351 339.32939 339.32939 77687.692 77687.692 132.39411 132.39411 Loop time of 18.9544 on 1 procs for 1000 steps with 2000 atoms Performance: 4.558 ns/day, 5.265 hours/ns, 52.758 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.787 | 18.787 | 18.787 | 0.0 | 99.11 Neigh | 0.048121 | 0.048121 | 0.048121 | 0.0 | 0.25 Comm | 0.020092 | 0.020092 | 0.020092 | 0.0 | 0.11 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.089623 | 0.089623 | 0.089623 | 0.0 | 0.47 Other | | 0.009894 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2859.00 ave 2859 max 2859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63048.0 ave 63048 max 63048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63048 Ave neighs/atom = 31.524000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.29541406399, Press = -27.1686025594184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -2044.2555 -2044.2555 -2131.9351 -2131.9351 339.32939 339.32939 77687.692 77687.692 132.39411 132.39411 7000 -2047.1576 -2047.1576 -2133.7568 -2133.7568 335.14778 335.14778 77551.408 77551.408 47.843905 47.843905 Loop time of 18.6967 on 1 procs for 1000 steps with 2000 atoms Performance: 4.621 ns/day, 5.194 hours/ns, 53.485 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.534 | 18.534 | 18.534 | 0.0 | 99.13 Neigh | 0.042795 | 0.042795 | 0.042795 | 0.0 | 0.23 Comm | 0.02007 | 0.02007 | 0.02007 | 0.0 | 0.11 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.089567 | 0.089567 | 0.089567 | 0.0 | 0.48 Other | | 0.009889 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2852.00 ave 2852 max 2852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63354.0 ave 63354 max 63354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63354 Ave neighs/atom = 31.677000 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.385226156273, Press = -5.64567500602074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2047.1576 -2047.1576 -2133.7568 -2133.7568 335.14778 335.14778 77551.408 77551.408 47.843905 47.843905 8000 -2045.4871 -2045.4871 -2132.566 -2132.566 337.0043 337.0043 77625.445 77625.445 137.11526 137.11526 Loop time of 19.4963 on 1 procs for 1000 steps with 2000 atoms Performance: 4.432 ns/day, 5.416 hours/ns, 51.292 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.331 | 19.331 | 19.331 | 0.0 | 99.15 Neigh | 0.04524 | 0.04524 | 0.04524 | 0.0 | 0.23 Comm | 0.020433 | 0.020433 | 0.020433 | 0.0 | 0.10 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.090022 | 0.090022 | 0.090022 | 0.0 | 0.46 Other | | 0.009788 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2818.00 ave 2818 max 2818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63174.0 ave 63174 max 63174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63174 Ave neighs/atom = 31.587000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.798328489266, Press = -2.90278363798744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -2045.4871 -2045.4871 -2132.566 -2132.566 337.0043 337.0043 77625.445 77625.445 137.11526 137.11526 9000 -2048.5149 -2048.5149 -2132.8806 -2132.8806 326.50422 326.50422 78178.999 78178.999 -418.58233 -418.58233 Loop time of 18.6433 on 1 procs for 1000 steps with 2000 atoms Performance: 4.634 ns/day, 5.179 hours/ns, 53.639 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.453 | 18.453 | 18.453 | 0.0 | 98.98 Neigh | 0.04706 | 0.04706 | 0.04706 | 0.0 | 0.25 Comm | 0.022389 | 0.022389 | 0.022389 | 0.0 | 0.12 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11091 | 0.11091 | 0.11091 | 0.0 | 0.59 Other | | 0.00988 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2846.00 ave 2846 max 2846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62530.0 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 31.265000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.26803322983, Press = -5.97954640044724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -2048.5149 -2048.5149 -2132.8806 -2132.8806 326.50422 326.50422 78178.999 78178.999 -418.58233 -418.58233 10000 -2042.9741 -2042.9741 -2128.8574 -2128.8574 332.37724 332.37724 77626.566 77626.566 227.51349 227.51349 Loop time of 18.5599 on 1 procs for 1000 steps with 2000 atoms Performance: 4.655 ns/day, 5.156 hours/ns, 53.880 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.391 | 18.391 | 18.391 | 0.0 | 99.09 Neigh | 0.048528 | 0.048528 | 0.048528 | 0.0 | 0.26 Comm | 0.020189 | 0.020189 | 0.020189 | 0.0 | 0.11 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.090505 | 0.090505 | 0.090505 | 0.0 | 0.49 Other | | 0.009916 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2827.00 ave 2827 max 2827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63294.0 ave 63294 max 63294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63294 Ave neighs/atom = 31.647000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.240517347633, Press = -8.41282037930849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -2042.9741 -2042.9741 -2128.8574 -2128.8574 332.37724 332.37724 77626.566 77626.566 227.51349 227.51349 11000 -2042.2193 -2042.2193 -2129.3754 -2129.3754 337.30321 337.30321 77700.755 77700.755 102.00877 102.00877 Loop time of 18.4721 on 1 procs for 1000 steps with 2000 atoms Performance: 4.677 ns/day, 5.131 hours/ns, 54.136 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.306 | 18.306 | 18.306 | 0.0 | 99.10 Neigh | 0.047269 | 0.047269 | 0.047269 | 0.0 | 0.26 Comm | 0.020256 | 0.020256 | 0.020256 | 0.0 | 0.11 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.088704 | 0.088704 | 0.088704 | 0.0 | 0.48 Other | | 0.009877 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2836.00 ave 2836 max 2836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63048.0 ave 63048 max 63048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63048 Ave neighs/atom = 31.524000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.40727988392, Press = -2.98488233622111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -2042.2193 -2042.2193 -2129.3754 -2129.3754 337.30321 337.30321 77700.755 77700.755 102.00877 102.00877 12000 -2045.2477 -2045.2477 -2130.9751 -2130.9751 331.77414 331.77414 77847.744 77847.744 -101.72197 -101.72197 Loop time of 18.6834 on 1 procs for 1000 steps with 2000 atoms Performance: 4.624 ns/day, 5.190 hours/ns, 53.523 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.518 | 18.518 | 18.518 | 0.0 | 99.12 Neigh | 0.044625 | 0.044625 | 0.044625 | 0.0 | 0.24 Comm | 0.019986 | 0.019986 | 0.019986 | 0.0 | 0.11 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.090519 | 0.090519 | 0.090519 | 0.0 | 0.48 Other | | 0.009801 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2844.00 ave 2844 max 2844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62958.0 ave 62958 max 62958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62958 Ave neighs/atom = 31.479000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.448969232234, Press = -2.67605477844652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -2045.2477 -2045.2477 -2130.9751 -2130.9751 331.77414 331.77414 77847.744 77847.744 -101.72197 -101.72197 13000 -2040.694 -2040.694 -2127.5605 -2127.5605 336.18203 336.18203 77904.265 77904.265 90.796086 90.796086 Loop time of 18.7096 on 1 procs for 1000 steps with 2000 atoms Performance: 4.618 ns/day, 5.197 hours/ns, 53.448 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.546 | 18.546 | 18.546 | 0.0 | 99.13 Neigh | 0.043568 | 0.043568 | 0.043568 | 0.0 | 0.23 Comm | 0.020234 | 0.020234 | 0.020234 | 0.0 | 0.11 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089707 | 0.089707 | 0.089707 | 0.0 | 0.48 Other | | 0.009913 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2808.00 ave 2808 max 2808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62982.0 ave 62982 max 62982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62982 Ave neighs/atom = 31.491000 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.454991599716, Press = -2.61298440297628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -2040.694 -2040.694 -2127.5605 -2127.5605 336.18203 336.18203 77904.265 77904.265 90.796086 90.796086 14000 -2050.9393 -2050.9393 -2132.5034 -2132.5034 315.66162 315.66162 77981.013 77981.013 -468.66083 -468.66083 Loop time of 18.6702 on 1 procs for 1000 steps with 2000 atoms Performance: 4.628 ns/day, 5.186 hours/ns, 53.561 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.504 | 18.504 | 18.504 | 0.0 | 99.11 Neigh | 0.044538 | 0.044538 | 0.044538 | 0.0 | 0.24 Comm | 0.020174 | 0.020174 | 0.020174 | 0.0 | 0.11 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.091807 | 0.091807 | 0.091807 | 0.0 | 0.49 Other | | 0.01002 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2853.00 ave 2853 max 2853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62784.0 ave 62784 max 62784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62784 Ave neighs/atom = 31.392000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.438781349425, Press = -1.54499708971568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -2050.9393 -2050.9393 -2132.5034 -2132.5034 315.66162 315.66162 77981.013 77981.013 -468.66083 -468.66083 15000 -2045.7589 -2045.7589 -2131.8551 -2131.8551 333.20143 333.20143 77848.084 77848.084 27.062242 27.062242 Loop time of 17.9572 on 1 procs for 1000 steps with 2000 atoms Performance: 4.811 ns/day, 4.988 hours/ns, 55.688 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.79 | 17.79 | 17.79 | 0.0 | 99.07 Neigh | 0.047707 | 0.047707 | 0.047707 | 0.0 | 0.27 Comm | 0.020216 | 0.020216 | 0.020216 | 0.0 | 0.11 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.089183 | 0.089183 | 0.089183 | 0.0 | 0.50 Other | | 0.009866 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2839.00 ave 2839 max 2839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62592.0 ave 62592 max 62592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62592 Ave neighs/atom = 31.296000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.261744750881, Press = -3.79003543752111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -2045.7589 -2045.7589 -2131.8551 -2131.8551 333.20143 333.20143 77848.084 77848.084 27.062242 27.062242 16000 -2043.8406 -2043.8406 -2131.4831 -2131.4831 339.18528 339.18528 77539.704 77539.704 270.96983 270.96983 Loop time of 17.3752 on 1 procs for 1000 steps with 2000 atoms Performance: 4.973 ns/day, 4.826 hours/ns, 57.553 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.215 | 17.215 | 17.215 | 0.0 | 99.08 Neigh | 0.044334 | 0.044334 | 0.044334 | 0.0 | 0.26 Comm | 0.019701 | 0.019701 | 0.019701 | 0.0 | 0.11 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.086777 | 0.086777 | 0.086777 | 0.0 | 0.50 Other | | 0.009553 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2828.00 ave 2828 max 2828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63056.0 ave 63056 max 63056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63056 Ave neighs/atom = 31.528000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.384781190218, Press = -3.75685143608509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -2043.8406 -2043.8406 -2131.4831 -2131.4831 339.18528 339.18528 77539.704 77539.704 270.96983 270.96983 17000 -2044.2452 -2044.2452 -2131.331 -2131.331 337.03123 337.03123 77546.786 77546.786 342.9671 342.9671 Loop time of 17.1218 on 1 procs for 1000 steps with 2000 atoms Performance: 5.046 ns/day, 4.756 hours/ns, 58.405 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.963 | 16.963 | 16.963 | 0.0 | 99.07 Neigh | 0.044037 | 0.044037 | 0.044037 | 0.0 | 0.26 Comm | 0.019564 | 0.019564 | 0.019564 | 0.0 | 0.11 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.08616 | 0.08616 | 0.08616 | 0.0 | 0.50 Other | | 0.00944 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2836.00 ave 2836 max 2836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63180.0 ave 63180 max 63180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63180 Ave neighs/atom = 31.590000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.494469906712, Press = -0.0354855076220922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -2044.2452 -2044.2452 -2131.331 -2131.331 337.03123 337.03123 77546.786 77546.786 342.9671 342.9671 18000 -2049.1909 -2049.1909 -2133.71 -2133.71 327.09793 327.09793 78044.334 78044.334 -218.61523 -218.61523 Loop time of 17.369 on 1 procs for 1000 steps with 2000 atoms Performance: 4.974 ns/day, 4.825 hours/ns, 57.574 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.206 | 17.206 | 17.206 | 0.0 | 99.06 Neigh | 0.046771 | 0.046771 | 0.046771 | 0.0 | 0.27 Comm | 0.019679 | 0.019679 | 0.019679 | 0.0 | 0.11 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.087194 | 0.087194 | 0.087194 | 0.0 | 0.50 Other | | 0.009552 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2863.00 ave 2863 max 2863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62454.0 ave 62454 max 62454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62454 Ave neighs/atom = 31.227000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.323617587884, Press = -0.229100151222352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -2049.1909 -2049.1909 -2133.71 -2133.71 327.09793 327.09793 78044.334 78044.334 -218.61523 -218.61523 19000 -2044.1577 -2044.1577 -2131.7123 -2131.7123 338.84529 338.84529 77825.222 77825.222 -0.76592019 -0.76592019 Loop time of 15.9534 on 1 procs for 1000 steps with 2000 atoms Performance: 5.416 ns/day, 4.432 hours/ns, 62.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.803 | 15.803 | 15.803 | 0.0 | 99.05 Neigh | 0.041052 | 0.041052 | 0.041052 | 0.0 | 0.26 Comm | 0.018372 | 0.018372 | 0.018372 | 0.0 | 0.12 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.082288 | 0.082288 | 0.082288 | 0.0 | 0.52 Other | | 0.009051 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2825.00 ave 2825 max 2825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62774.0 ave 62774 max 62774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62774 Ave neighs/atom = 31.387000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.273084598608, Press = -2.58966299089059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -2044.1577 -2044.1577 -2131.7123 -2131.7123 338.84529 338.84529 77825.222 77825.222 -0.76592019 -0.76592019 20000 -2048.7575 -2048.7575 -2134.4304 -2134.4304 331.56285 331.56285 77545.258 77545.258 123.80386 123.80386 Loop time of 15.741 on 1 procs for 1000 steps with 2000 atoms Performance: 5.489 ns/day, 4.372 hours/ns, 63.528 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.589 | 15.589 | 15.589 | 0.0 | 99.03 Neigh | 0.042707 | 0.042707 | 0.042707 | 0.0 | 0.27 Comm | 0.018449 | 0.018449 | 0.018449 | 0.0 | 0.12 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.081878 | 0.081878 | 0.081878 | 0.0 | 0.52 Other | | 0.008929 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2839.00 ave 2839 max 2839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63060.0 ave 63060 max 63060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63060 Ave neighs/atom = 31.530000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.326208347791, Press = -0.860702012046225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -2048.7575 -2048.7575 -2134.4304 -2134.4304 331.56285 331.56285 77545.258 77545.258 123.80386 123.80386 21000 -2046.1728 -2046.1728 -2131.7992 -2131.7992 331.3829 331.3829 77882.651 77882.651 -276.38741 -276.38741 Loop time of 15.2585 on 1 procs for 1000 steps with 2000 atoms Performance: 5.662 ns/day, 4.238 hours/ns, 65.537 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.108 | 15.108 | 15.108 | 0.0 | 99.01 Neigh | 0.043299 | 0.043299 | 0.043299 | 0.0 | 0.28 Comm | 0.018036 | 0.018036 | 0.018036 | 0.0 | 0.12 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.080605 | 0.080605 | 0.080605 | 0.0 | 0.53 Other | | 0.008705 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2802.00 ave 2802 max 2802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62846.0 ave 62846 max 62846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62846 Ave neighs/atom = 31.423000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.375616902184, Press = -2.12310539341996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -2046.1728 -2046.1728 -2131.7992 -2131.7992 331.3829 331.3829 77882.651 77882.651 -276.38741 -276.38741 22000 -2042.2429 -2042.2429 -2130.3103 -2130.3103 340.82982 340.82982 77589.668 77589.668 275.56724 275.56724 Loop time of 15.5862 on 1 procs for 1000 steps with 2000 atoms Performance: 5.543 ns/day, 4.330 hours/ns, 64.159 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.436 | 15.436 | 15.436 | 0.0 | 99.04 Neigh | 0.041107 | 0.041107 | 0.041107 | 0.0 | 0.26 Comm | 0.018129 | 0.018129 | 0.018129 | 0.0 | 0.12 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.081801 | 0.081801 | 0.081801 | 0.0 | 0.52 Other | | 0.008881 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2789.00 ave 2789 max 2789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63170.0 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 31.585000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.445590171309, Press = -2.68273256353171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -2042.2429 -2042.2429 -2130.3103 -2130.3103 340.82982 340.82982 77589.668 77589.668 275.56724 275.56724 23000 -2042.7781 -2042.7781 -2129.1901 -2129.1901 334.4236 334.4236 77689.264 77689.264 68.377489 68.377489 Loop time of 15.6445 on 1 procs for 1000 steps with 2000 atoms Performance: 5.523 ns/day, 4.346 hours/ns, 63.920 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.491 | 15.491 | 15.491 | 0.0 | 99.02 Neigh | 0.043486 | 0.043486 | 0.043486 | 0.0 | 0.28 Comm | 0.018348 | 0.018348 | 0.018348 | 0.0 | 0.12 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.082321 | 0.082321 | 0.082321 | 0.0 | 0.53 Other | | 0.00887 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2843.00 ave 2843 max 2843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63476.0 ave 63476 max 63476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63476 Ave neighs/atom = 31.738000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.575632712764, Press = 0.042939353688497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -2042.7781 -2042.7781 -2129.1901 -2129.1901 334.4236 334.4236 77689.264 77689.264 68.377489 68.377489 24000 -2046.8604 -2046.8604 -2132.6455 -2132.6455 331.99747 331.99747 77905.469 77905.469 -179.46091 -179.46091 Loop time of 14.7834 on 1 procs for 1000 steps with 2000 atoms Performance: 5.844 ns/day, 4.107 hours/ns, 67.643 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.638 | 14.638 | 14.638 | 0.0 | 99.01 Neigh | 0.040133 | 0.040133 | 0.040133 | 0.0 | 0.27 Comm | 0.017722 | 0.017722 | 0.017722 | 0.0 | 0.12 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.079365 | 0.079365 | 0.079365 | 0.0 | 0.54 Other | | 0.00853 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2841.00 ave 2841 max 2841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62730.0 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 31.365000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.690334259911, Press = -0.897053284942075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -2046.8604 -2046.8604 -2132.6455 -2132.6455 331.99747 331.99747 77905.469 77905.469 -179.46091 -179.46091 25000 -2049.9272 -2049.9272 -2133.1994 -2133.1994 322.27208 322.27208 77698.202 77698.202 63.165528 63.165528 Loop time of 15.1064 on 1 procs for 1000 steps with 2000 atoms Performance: 5.719 ns/day, 4.196 hours/ns, 66.197 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.957 | 14.957 | 14.957 | 0.0 | 99.01 Neigh | 0.041912 | 0.041912 | 0.041912 | 0.0 | 0.28 Comm | 0.017834 | 0.017834 | 0.017834 | 0.0 | 0.12 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.080633 | 0.080633 | 0.080633 | 0.0 | 0.53 Other | | 0.008811 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2803.00 ave 2803 max 2803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63184.0 ave 63184 max 63184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63184 Ave neighs/atom = 31.592000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.613891062834, Press = -1.48721380171472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -2049.9272 -2049.9272 -2133.1994 -2133.1994 322.27208 322.27208 77698.202 77698.202 63.165528 63.165528 26000 -2043.1956 -2043.1956 -2129.5475 -2129.5475 334.1909 334.1909 77718.666 77718.666 99.264458 99.264458 Loop time of 14.9968 on 1 procs for 1000 steps with 2000 atoms Performance: 5.761 ns/day, 4.166 hours/ns, 66.681 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.851 | 14.851 | 14.851 | 0.0 | 99.03 Neigh | 0.039144 | 0.039144 | 0.039144 | 0.0 | 0.26 Comm | 0.017794 | 0.017794 | 0.017794 | 0.0 | 0.12 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.080153 | 0.080153 | 0.080153 | 0.0 | 0.53 Other | | 0.008817 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2833.00 ave 2833 max 2833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63340.0 ave 63340 max 63340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63340 Ave neighs/atom = 31.670000 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.616784021608, Press = -0.475192760920087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -2043.1956 -2043.1956 -2129.5475 -2129.5475 334.1909 334.1909 77718.666 77718.666 99.264458 99.264458 27000 -2043.8221 -2043.8221 -2129.8841 -2129.8841 333.06889 333.06889 78231.165 78231.165 -291.33756 -291.33756 Loop time of 15.2236 on 1 procs for 1000 steps with 2000 atoms Performance: 5.675 ns/day, 4.229 hours/ns, 65.688 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.074 | 15.074 | 15.074 | 0.0 | 99.02 Neigh | 0.041412 | 0.041412 | 0.041412 | 0.0 | 0.27 Comm | 0.017972 | 0.017972 | 0.017972 | 0.0 | 0.12 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.081501 | 0.081501 | 0.081501 | 0.0 | 0.54 Other | | 0.008754 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2796.00 ave 2796 max 2796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62410.0 ave 62410 max 62410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62410 Ave neighs/atom = 31.205000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.599070341677, Press = -1.35643123507604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -2043.8221 -2043.8221 -2129.8841 -2129.8841 333.06889 333.06889 78231.165 78231.165 -291.33756 -291.33756 28000 -2049.631 -2049.631 -2135.833 -2135.833 333.61044 333.61044 77528.578 77528.578 99.508148 99.508148 Loop time of 14.817 on 1 procs for 1000 steps with 2000 atoms Performance: 5.831 ns/day, 4.116 hours/ns, 67.490 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.671 | 14.671 | 14.671 | 0.0 | 99.01 Neigh | 0.040052 | 0.040052 | 0.040052 | 0.0 | 0.27 Comm | 0.017808 | 0.017808 | 0.017808 | 0.0 | 0.12 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.07961 | 0.07961 | 0.07961 | 0.0 | 0.54 Other | | 0.008626 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2837.00 ave 2837 max 2837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62878.0 ave 62878 max 62878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62878 Ave neighs/atom = 31.439000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.572827996722, Press = -1.66136850375707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -2049.631 -2049.631 -2135.833 -2135.833 333.61044 333.61044 77528.578 77528.578 99.508148 99.508148 29000 -2050.4623 -2050.4623 -2133.3736 -2133.3736 320.87536 320.87536 77430.405 77430.405 273.60017 273.60017 Loop time of 14.8632 on 1 procs for 1000 steps with 2000 atoms Performance: 5.813 ns/day, 4.129 hours/ns, 67.280 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.717 | 14.717 | 14.717 | 0.0 | 99.02 Neigh | 0.039779 | 0.039779 | 0.039779 | 0.0 | 0.27 Comm | 0.017657 | 0.017657 | 0.017657 | 0.0 | 0.12 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.079644 | 0.079644 | 0.079644 | 0.0 | 0.54 Other | | 0.008649 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2801.00 ave 2801 max 2801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63322.0 ave 63322 max 63322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63322 Ave neighs/atom = 31.661000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.609360620609, Press = -1.14790859303095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -2050.4623 -2050.4623 -2133.3736 -2133.3736 320.87536 320.87536 77430.405 77430.405 273.60017 273.60017 30000 -2046.3978 -2046.3978 -2130.7359 -2130.7359 326.39743 326.39743 77801.573 77801.573 12.640813 12.640813 Loop time of 15.0943 on 1 procs for 1000 steps with 2000 atoms Performance: 5.724 ns/day, 4.193 hours/ns, 66.250 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.944 | 14.944 | 14.944 | 0.0 | 99.01 Neigh | 0.042949 | 0.042949 | 0.042949 | 0.0 | 0.28 Comm | 0.01791 | 0.01791 | 0.01791 | 0.0 | 0.12 Output | 2.14e-05 | 2.14e-05 | 2.14e-05 | 0.0 | 0.00 Modify | 0.080284 | 0.080284 | 0.080284 | 0.0 | 0.53 Other | | 0.008675 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2827.00 ave 2827 max 2827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63060.0 ave 63060 max 63060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63060 Ave neighs/atom = 31.530000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.678821059453, Press = -0.0763049919802339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -2046.3978 -2046.3978 -2130.7359 -2130.7359 326.39743 326.39743 77801.573 77801.573 12.640813 12.640813 31000 -2047.8091 -2047.8091 -2132.4805 -2132.4805 327.68708 327.68708 77880.818 77880.818 -121.62438 -121.62438 Loop time of 14.8077 on 1 procs for 1000 steps with 2000 atoms Performance: 5.835 ns/day, 4.113 hours/ns, 67.533 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.66 | 14.66 | 14.66 | 0.0 | 99.00 Neigh | 0.041261 | 0.041261 | 0.041261 | 0.0 | 0.28 Comm | 0.017781 | 0.017781 | 0.017781 | 0.0 | 0.12 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.080069 | 0.080069 | 0.080069 | 0.0 | 0.54 Other | | 0.008663 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2820.00 ave 2820 max 2820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62708.0 ave 62708 max 62708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62708 Ave neighs/atom = 31.354000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.673129405347, Press = -1.79729216074287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -2047.8091 -2047.8091 -2132.4805 -2132.4805 327.68708 327.68708 77880.818 77880.818 -121.62438 -121.62438 32000 -2040.9129 -2040.9129 -2129.8588 -2129.8588 344.2298 344.2298 77553.775 77553.775 318.33013 318.33013 Loop time of 14.6956 on 1 procs for 1000 steps with 2000 atoms Performance: 5.879 ns/day, 4.082 hours/ns, 68.047 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.551 | 14.551 | 14.551 | 0.0 | 99.02 Neigh | 0.040031 | 0.040031 | 0.040031 | 0.0 | 0.27 Comm | 0.017511 | 0.017511 | 0.017511 | 0.0 | 0.12 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.078542 | 0.078542 | 0.078542 | 0.0 | 0.53 Other | | 0.008538 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2839.00 ave 2839 max 2839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63266.0 ave 63266 max 63266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63266 Ave neighs/atom = 31.633000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.743120537759, Press = -0.702132471735373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -2040.9129 -2040.9129 -2129.8588 -2129.8588 344.2298 344.2298 77553.775 77553.775 318.33013 318.33013 33000 -2048.537 -2048.537 -2135.0118 -2135.0118 334.66636 334.66636 77733.928 77733.928 -190.58288 -190.58288 Loop time of 14.2588 on 1 procs for 1000 steps with 2000 atoms Performance: 6.059 ns/day, 3.961 hours/ns, 70.132 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.116 | 14.116 | 14.116 | 0.0 | 99.00 Neigh | 0.040384 | 0.040384 | 0.040384 | 0.0 | 0.28 Comm | 0.016969 | 0.016969 | 0.016969 | 0.0 | 0.12 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.076913 | 0.076913 | 0.076913 | 0.0 | 0.54 Other | | 0.00815 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2842.00 ave 2842 max 2842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62940.0 ave 62940 max 62940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62940 Ave neighs/atom = 31.470000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.786993779808, Press = -0.691323018655178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -2048.537 -2048.537 -2135.0118 -2135.0118 334.66636 334.66636 77733.928 77733.928 -190.58288 -190.58288 34000 -2045.7683 -2045.7683 -2131.2085 -2131.2085 330.66244 330.66244 77624.832 77624.832 -50.33407 -50.33407 Loop time of 14.1912 on 1 procs for 1000 steps with 2000 atoms Performance: 6.088 ns/day, 3.942 hours/ns, 70.466 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.049 | 14.049 | 14.049 | 0.0 | 99.00 Neigh | 0.039956 | 0.039956 | 0.039956 | 0.0 | 0.28 Comm | 0.017151 | 0.017151 | 0.017151 | 0.0 | 0.12 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.076782 | 0.076782 | 0.076782 | 0.0 | 0.54 Other | | 0.008171 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2791.00 ave 2791 max 2791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63048.0 ave 63048 max 63048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63048 Ave neighs/atom = 31.524000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.861264009949, Press = -1.49826066256538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -2045.7683 -2045.7683 -2131.2085 -2131.2085 330.66244 330.66244 77624.832 77624.832 -50.33407 -50.33407 35000 -2046.1588 -2046.1588 -2132.5481 -2132.5481 334.33543 334.33543 77271.119 77271.119 449.15557 449.15557 Loop time of 14.2722 on 1 procs for 1000 steps with 2000 atoms Performance: 6.054 ns/day, 3.965 hours/ns, 70.066 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.131 | 14.131 | 14.131 | 0.0 | 99.01 Neigh | 0.038455 | 0.038455 | 0.038455 | 0.0 | 0.27 Comm | 0.017034 | 0.017034 | 0.017034 | 0.0 | 0.12 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.077906 | 0.077906 | 0.077906 | 0.0 | 0.55 Other | | 0.008268 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2841.00 ave 2841 max 2841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63684.0 ave 63684 max 63684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63684 Ave neighs/atom = 31.842000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.829208193202, Press = 0.279369534068415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -2046.1588 -2046.1588 -2132.5481 -2132.5481 334.33543 334.33543 77271.119 77271.119 449.15557 449.15557 36000 -2045.2775 -2045.2775 -2130.3101 -2130.3101 329.08508 329.08508 77977.8 77977.8 -261.07481 -261.07481 Loop time of 14.1559 on 1 procs for 1000 steps with 2000 atoms Performance: 6.103 ns/day, 3.932 hours/ns, 70.642 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.013 | 14.013 | 14.013 | 0.0 | 98.99 Neigh | 0.040735 | 0.040735 | 0.040735 | 0.0 | 0.29 Comm | 0.017005 | 0.017005 | 0.017005 | 0.0 | 0.12 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.077047 | 0.077047 | 0.077047 | 0.0 | 0.54 Other | | 0.008266 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2776.00 ave 2776 max 2776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63004.0 ave 63004 max 63004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63004 Ave neighs/atom = 31.502000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.89755603284, Press = -0.400491687467784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -2045.2775 -2045.2775 -2130.3101 -2130.3101 329.08508 329.08508 77977.8 77977.8 -261.07481 -261.07481 37000 -2042.2572 -2042.2572 -2127.899 -2127.899 331.44283 331.44283 77898.57 77898.57 -151.37539 -151.37539 Loop time of 15.6141 on 1 procs for 1000 steps with 2000 atoms Performance: 5.533 ns/day, 4.337 hours/ns, 64.045 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.462 | 15.462 | 15.462 | 0.0 | 99.03 Neigh | 0.042831 | 0.042831 | 0.042831 | 0.0 | 0.27 Comm | 0.018068 | 0.018068 | 0.018068 | 0.0 | 0.12 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.081916 | 0.081916 | 0.081916 | 0.0 | 0.52 Other | | 0.008913 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2844.00 ave 2844 max 2844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62822.0 ave 62822 max 62822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62822 Ave neighs/atom = 31.411000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.93532323659, Press = -0.855143915540616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -2042.2572 -2042.2572 -2127.899 -2127.899 331.44283 331.44283 77898.57 77898.57 -151.37539 -151.37539 38000 -2046.2102 -2046.2102 -2132.1529 -2132.1529 332.60715 332.60715 77525.953 77525.953 357.48496 357.48496 Loop time of 14.8051 on 1 procs for 1000 steps with 2000 atoms Performance: 5.836 ns/day, 4.113 hours/ns, 67.544 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.659 | 14.659 | 14.659 | 0.0 | 99.01 Neigh | 0.041541 | 0.041541 | 0.041541 | 0.0 | 0.28 Comm | 0.01755 | 0.01755 | 0.01755 | 0.0 | 0.12 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.078912 | 0.078912 | 0.078912 | 0.0 | 0.53 Other | | 0.008542 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2822.00 ave 2822 max 2822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63528.0 ave 63528 max 63528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63528 Ave neighs/atom = 31.764000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.987803595271, Press = -0.487636040389028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -2046.2102 -2046.2102 -2132.1529 -2132.1529 332.60715 332.60715 77525.953 77525.953 357.48496 357.48496 39000 -2041.9775 -2041.9775 -2130.5777 -2130.5777 342.8919 342.8919 77778.824 77778.824 194.87757 194.87757 Loop time of 14.3446 on 1 procs for 1000 steps with 2000 atoms Performance: 6.023 ns/day, 3.985 hours/ns, 69.713 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.203 | 14.203 | 14.203 | 0.0 | 99.01 Neigh | 0.039298 | 0.039298 | 0.039298 | 0.0 | 0.27 Comm | 0.017052 | 0.017052 | 0.017052 | 0.0 | 0.12 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.07725 | 0.07725 | 0.07725 | 0.0 | 0.54 Other | | 0.00829 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2831.00 ave 2831 max 2831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62898.0 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 31.449000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.085810790189, Press = 0.439297199879091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -2041.9775 -2041.9775 -2130.5777 -2130.5777 342.8919 342.8919 77778.824 77778.824 194.87757 194.87757 40000 -2045.4147 -2045.4147 -2132.3041 -2132.3041 336.27116 336.27116 78191.215 78191.215 -542.01021 -542.01021 Loop time of 14.731 on 1 procs for 1000 steps with 2000 atoms Performance: 5.865 ns/day, 4.092 hours/ns, 67.884 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.587 | 14.587 | 14.587 | 0.0 | 99.02 Neigh | 0.038916 | 0.038916 | 0.038916 | 0.0 | 0.26 Comm | 0.017414 | 0.017414 | 0.017414 | 0.0 | 0.12 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.079047 | 0.079047 | 0.079047 | 0.0 | 0.54 Other | | 0.008479 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2793.00 ave 2793 max 2793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62434.0 ave 62434 max 62434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62434 Ave neighs/atom = 31.217000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.089422128513, Press = -1.08253046197068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -2045.4147 -2045.4147 -2132.3041 -2132.3041 336.27116 336.27116 78191.215 78191.215 -542.01021 -542.01021 41000 -2042.8542 -2042.8542 -2128.2265 -2128.2265 330.39966 330.39966 77759.471 77759.471 166.80158 166.80158 Loop time of 15.0362 on 1 procs for 1000 steps with 2000 atoms Performance: 5.746 ns/day, 4.177 hours/ns, 66.506 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.888 | 14.888 | 14.888 | 0.0 | 99.01 Neigh | 0.041542 | 0.041542 | 0.041542 | 0.0 | 0.28 Comm | 0.017801 | 0.017801 | 0.017801 | 0.0 | 0.12 Output | 2.13e-05 | 2.13e-05 | 2.13e-05 | 0.0 | 0.00 Modify | 0.080254 | 0.080254 | 0.080254 | 0.0 | 0.53 Other | | 0.008611 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2812.00 ave 2812 max 2812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62852.0 ave 62852 max 62852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62852 Ave neighs/atom = 31.426000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.09939015269, Press = -0.744959834182456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -2042.8542 -2042.8542 -2128.2265 -2128.2265 330.39966 330.39966 77759.471 77759.471 166.80158 166.80158 42000 -2044.6529 -2044.6529 -2129.7601 -2129.7601 329.3737 329.3737 77763.185 77763.185 4.1045995 4.1045995 Loop time of 14.5139 on 1 procs for 1000 steps with 2000 atoms Performance: 5.953 ns/day, 4.032 hours/ns, 68.899 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.371 | 14.371 | 14.371 | 0.0 | 99.02 Neigh | 0.038966 | 0.038966 | 0.038966 | 0.0 | 0.27 Comm | 0.01719 | 0.01719 | 0.01719 | 0.0 | 0.12 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.078138 | 0.078138 | 0.078138 | 0.0 | 0.54 Other | | 0.008351 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2807.00 ave 2807 max 2807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63280.0 ave 63280 max 63280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63280 Ave neighs/atom = 31.640000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.161758754737, Press = -0.412937667771774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -2044.6529 -2044.6529 -2129.7601 -2129.7601 329.3737 329.3737 77763.185 77763.185 4.1045995 4.1045995 43000 -2041.5555 -2041.5555 -2129.7315 -2129.7315 341.2503 341.2503 77967.951 77967.951 -115.21079 -115.21079 Loop time of 14.4783 on 1 procs for 1000 steps with 2000 atoms Performance: 5.968 ns/day, 4.022 hours/ns, 69.069 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.335 | 14.335 | 14.335 | 0.0 | 99.01 Neigh | 0.039785 | 0.039785 | 0.039785 | 0.0 | 0.27 Comm | 0.017403 | 0.017403 | 0.017403 | 0.0 | 0.12 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.077924 | 0.077924 | 0.077924 | 0.0 | 0.54 Other | | 0.008374 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2825.00 ave 2825 max 2825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62780.0 ave 62780 max 62780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62780 Ave neighs/atom = 31.390000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.143733831444, Press = -0.586621832639093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -2041.5555 -2041.5555 -2129.7315 -2129.7315 341.2503 341.2503 77967.951 77967.951 -115.21079 -115.21079 44000 -2048.8193 -2048.8193 -2133.7905 -2133.7905 328.84724 328.84724 77571.269 77571.269 194.54889 194.54889 Loop time of 13.9437 on 1 procs for 1000 steps with 2000 atoms Performance: 6.196 ns/day, 3.873 hours/ns, 71.717 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.807 | 13.807 | 13.807 | 0.0 | 99.02 Neigh | 0.035944 | 0.035944 | 0.035944 | 0.0 | 0.26 Comm | 0.016708 | 0.016708 | 0.016708 | 0.0 | 0.12 Output | 6.82e-05 | 6.82e-05 | 6.82e-05 | 0.0 | 0.00 Modify | 0.076172 | 0.076172 | 0.076172 | 0.0 | 0.55 Other | | 0.008075 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2825.00 ave 2825 max 2825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63224.0 ave 63224 max 63224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63224 Ave neighs/atom = 31.612000 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.105610716419, Press = -0.319310075448783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -2048.8193 -2048.8193 -2133.7905 -2133.7905 328.84724 328.84724 77571.269 77571.269 194.54889 194.54889 45000 -2043.0667 -2043.0667 -2129.2148 -2129.2148 333.40212 333.40212 78173.708 78173.708 -258.67639 -258.67639 Loop time of 14.3051 on 1 procs for 1000 steps with 2000 atoms Performance: 6.040 ns/day, 3.974 hours/ns, 69.905 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.162 | 14.162 | 14.162 | 0.0 | 99.00 Neigh | 0.040672 | 0.040672 | 0.040672 | 0.0 | 0.28 Comm | 0.017058 | 0.017058 | 0.017058 | 0.0 | 0.12 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.077208 | 0.077208 | 0.077208 | 0.0 | 0.54 Other | | 0.008316 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2802.00 ave 2802 max 2802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62662.0 ave 62662 max 62662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62662 Ave neighs/atom = 31.331000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 77772.3159469191 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0