# 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 ${latticeconst_converted} lattice bcc 4.19509582966566 Lattice spacing in x,y,z = 4.1950958 4.1950958 4.1950958 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (41.950958 41.950958 41.950958) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 kim_interactions Na #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimKoLee_2020_NaSn__MO_329881861557_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 34.3587 on 1 procs for 1000 steps with 2000 atoms Performance: 2.515 ns/day, 9.544 hours/ns, 29.105 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.126 | 34.126 | 34.126 | 0.0 | 99.32 Neigh | 0.08305 | 0.08305 | 0.08305 | 0.0 | 0.24 Comm | 0.04126 | 0.04126 | 0.04126 | 0.0 | 0.12 Output | 5.7e-05 | 5.7e-05 | 5.7e-05 | 0.0 | 0.00 Modify | 0.095294 | 0.095294 | 0.095294 | 0.0 | 0.28 Other | | 0.01329 | | | 0.04 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2037.8936 -2037.8936 -2123.007 -2123.007 329.39777 329.39777 78125.94 78125.94 -100.59519 -100.59519 2000 -2045.4009 -2045.4009 -2133.0513 -2133.0513 339.21618 339.21618 77868.818 77868.818 -102.76888 -102.76888 Loop time of 32.4731 on 1 procs for 1000 steps with 2000 atoms Performance: 2.661 ns/day, 9.020 hours/ns, 30.795 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.223 | 32.223 | 32.223 | 0.0 | 99.23 Neigh | 0.046255 | 0.046255 | 0.046255 | 0.0 | 0.14 Comm | 0.040266 | 0.040266 | 0.040266 | 0.0 | 0.12 Output | 5.34e-05 | 5.34e-05 | 5.34e-05 | 0.0 | 0.00 Modify | 0.15328 | 0.15328 | 0.15328 | 0.0 | 0.47 Other | | 0.01 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2801.00 ave 2801 max 2801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62956.0 ave 62956 max 62956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62956 Ave neighs/atom = 31.478000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2045.4009 -2045.4009 -2133.0513 -2133.0513 339.21618 339.21618 77868.818 77868.818 -102.76888 -102.76888 3000 -2047.5722 -2047.5722 -2131.2947 -2131.2947 324.01489 324.01489 77479.576 77479.576 187.42585 187.42585 Loop time of 29.7789 on 1 procs for 1000 steps with 2000 atoms Performance: 2.901 ns/day, 8.272 hours/ns, 33.581 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.557 | 29.557 | 29.557 | 0.0 | 99.26 Neigh | 0.065523 | 0.065523 | 0.065523 | 0.0 | 0.22 Comm | 0.019945 | 0.019945 | 0.019945 | 0.0 | 0.07 Output | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.00 Modify | 0.12616 | 0.12616 | 0.12616 | 0.0 | 0.42 Other | | 0.009958 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2847.00 ave 2847 max 2847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63224.0 ave 63224 max 63224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63224 Ave neighs/atom = 31.612000 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -2047.5722 -2047.5722 -2131.2947 -2131.2947 324.01489 324.01489 77479.576 77479.576 187.42585 187.42585 4000 -2047.644 -2047.644 -2133.1659 -2133.1659 330.97869 330.97869 77659.127 77659.127 21.555076 21.555076 Loop time of 34.617 on 1 procs for 1000 steps with 2000 atoms Performance: 2.496 ns/day, 9.616 hours/ns, 28.888 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.408 | 34.408 | 34.408 | 0.0 | 99.40 Neigh | 0.083962 | 0.083962 | 0.083962 | 0.0 | 0.24 Comm | 0.023153 | 0.023153 | 0.023153 | 0.0 | 0.07 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.091865 | 0.091865 | 0.091865 | 0.0 | 0.27 Other | | 0.0104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2799.00 ave 2799 max 2799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62894.0 ave 62894 max 62894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62894 Ave neighs/atom = 31.447000 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2047.644 -2047.644 -2133.1659 -2133.1659 330.97869 330.97869 77659.127 77659.127 21.555076 21.555076 5000 -2044.9437 -2044.9437 -2132.0387 -2132.0387 337.06667 337.06667 78068.698 78068.698 -291.4125 -291.4125 Loop time of 30.7236 on 1 procs for 1000 steps with 2000 atoms Performance: 2.812 ns/day, 8.534 hours/ns, 32.548 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.516 | 30.516 | 30.516 | 0.0 | 99.32 Neigh | 0.045895 | 0.045895 | 0.045895 | 0.0 | 0.15 Comm | 0.025778 | 0.025778 | 0.025778 | 0.0 | 0.08 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.12651 | 0.12651 | 0.12651 | 0.0 | 0.41 Other | | 0.009808 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2819.00 ave 2819 max 2819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62730.0 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 31.365000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.831920375793, Press = -303.118250805195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -2044.9437 -2044.9437 -2132.0387 -2132.0387 337.06667 337.06667 78068.698 78068.698 -291.4125 -291.4125 6000 -2044.2555 -2044.2555 -2131.9351 -2131.9351 339.32939 339.32939 77687.692 77687.692 132.39411 132.39411 Loop time of 31.2275 on 1 procs for 1000 steps with 2000 atoms Performance: 2.767 ns/day, 8.674 hours/ns, 32.023 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.001 | 31.001 | 31.001 | 0.0 | 99.27 Neigh | 0.065509 | 0.065509 | 0.065509 | 0.0 | 0.21 Comm | 0.039974 | 0.039974 | 0.039974 | 0.0 | 0.13 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.091176 | 0.091176 | 0.091176 | 0.0 | 0.29 Other | | 0.03 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2859.00 ave 2859 max 2859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63048.0 ave 63048 max 63048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63048 Ave neighs/atom = 31.524000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.29541406399, Press = -27.1686025594184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -2044.2555 -2044.2555 -2131.9351 -2131.9351 339.32939 339.32939 77687.692 77687.692 132.39411 132.39411 7000 -2047.1576 -2047.1576 -2133.7568 -2133.7568 335.14778 335.14778 77551.408 77551.408 47.843905 47.843905 Loop time of 31.2325 on 1 procs for 1000 steps with 2000 atoms Performance: 2.766 ns/day, 8.676 hours/ns, 32.018 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.984 | 30.984 | 30.984 | 0.0 | 99.21 Neigh | 0.044342 | 0.044342 | 0.044342 | 0.0 | 0.14 Comm | 0.060247 | 0.060247 | 0.060247 | 0.0 | 0.19 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.13363 | 0.13363 | 0.13363 | 0.0 | 0.43 Other | | 0.009967 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2852.00 ave 2852 max 2852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63354.0 ave 63354 max 63354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63354 Ave neighs/atom = 31.677000 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.385226156273, Press = -5.64567500602074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2047.1576 -2047.1576 -2133.7568 -2133.7568 335.14778 335.14778 77551.408 77551.408 47.843905 47.843905 8000 -2045.4871 -2045.4871 -2132.566 -2132.566 337.0043 337.0043 77625.445 77625.445 137.11526 137.11526 Loop time of 31.5549 on 1 procs for 1000 steps with 2000 atoms Performance: 2.738 ns/day, 8.765 hours/ns, 31.691 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.308 | 31.308 | 31.308 | 0.0 | 99.22 Neigh | 0.065725 | 0.065725 | 0.065725 | 0.0 | 0.21 Comm | 0.060119 | 0.060119 | 0.060119 | 0.0 | 0.19 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.11101 | 0.11101 | 0.11101 | 0.0 | 0.35 Other | | 0.009844 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2818.00 ave 2818 max 2818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63174.0 ave 63174 max 63174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63174 Ave neighs/atom = 31.587000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.798328489266, Press = -2.90278363798744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -2045.4871 -2045.4871 -2132.566 -2132.566 337.0043 337.0043 77625.445 77625.445 137.11526 137.11526 9000 -2048.5149 -2048.5149 -2132.8806 -2132.8806 326.50422 326.50422 78178.999 78178.999 -418.58233 -418.58233 Loop time of 31.7749 on 1 procs for 1000 steps with 2000 atoms Performance: 2.719 ns/day, 8.826 hours/ns, 31.471 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.527 | 31.527 | 31.527 | 0.0 | 99.22 Neigh | 0.087016 | 0.087016 | 0.087016 | 0.0 | 0.27 Comm | 0.020082 | 0.020082 | 0.020082 | 0.0 | 0.06 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.13036 | 0.13036 | 0.13036 | 0.0 | 0.41 Other | | 0.009987 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2846.00 ave 2846 max 2846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62530.0 ave 62530 max 62530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62530 Ave neighs/atom = 31.265000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.26803322983, Press = -5.97954640044724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -2048.5149 -2048.5149 -2132.8806 -2132.8806 326.50422 326.50422 78178.999 78178.999 -418.58233 -418.58233 10000 -2042.9741 -2042.9741 -2128.8574 -2128.8574 332.37724 332.37724 77626.566 77626.566 227.51349 227.51349 Loop time of 31.5432 on 1 procs for 1000 steps with 2000 atoms Performance: 2.739 ns/day, 8.762 hours/ns, 31.703 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.268 | 31.268 | 31.268 | 0.0 | 99.13 Neigh | 0.045079 | 0.045079 | 0.045079 | 0.0 | 0.14 Comm | 0.020062 | 0.020062 | 0.020062 | 0.0 | 0.06 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.18042 | 0.18042 | 0.18042 | 0.0 | 0.57 Other | | 0.03 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2827.00 ave 2827 max 2827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63294.0 ave 63294 max 63294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63294 Ave neighs/atom = 31.647000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.240517347633, Press = -8.41282037930849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -2042.9741 -2042.9741 -2128.8574 -2128.8574 332.37724 332.37724 77626.566 77626.566 227.51349 227.51349 11000 -2042.2193 -2042.2193 -2129.3754 -2129.3754 337.30321 337.30321 77700.755 77700.755 102.00877 102.00877 Loop time of 32.4056 on 1 procs for 1000 steps with 2000 atoms Performance: 2.666 ns/day, 9.002 hours/ns, 30.859 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.193 | 32.193 | 32.193 | 0.0 | 99.34 Neigh | 0.067375 | 0.067375 | 0.067375 | 0.0 | 0.21 Comm | 0.020254 | 0.020254 | 0.020254 | 0.0 | 0.06 Output | 2.21e-05 | 2.21e-05 | 2.21e-05 | 0.0 | 0.00 Modify | 0.11499 | 0.11499 | 0.11499 | 0.0 | 0.35 Other | | 0.009785 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2836.00 ave 2836 max 2836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63048.0 ave 63048 max 63048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63048 Ave neighs/atom = 31.524000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.40727988392, Press = -2.98488233622111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -2042.2193 -2042.2193 -2129.3754 -2129.3754 337.30321 337.30321 77700.755 77700.755 102.00877 102.00877 12000 -2045.2477 -2045.2477 -2130.9751 -2130.9751 331.77414 331.77414 77847.744 77847.744 -101.72197 -101.72197 Loop time of 30.7891 on 1 procs for 1000 steps with 2000 atoms Performance: 2.806 ns/day, 8.553 hours/ns, 32.479 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.533 | 30.533 | 30.533 | 0.0 | 99.17 Neigh | 0.094254 | 0.094254 | 0.094254 | 0.0 | 0.31 Comm | 0.040079 | 0.040079 | 0.040079 | 0.0 | 0.13 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.091296 | 0.091296 | 0.091296 | 0.0 | 0.30 Other | | 0.03005 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2844.00 ave 2844 max 2844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62958.0 ave 62958 max 62958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62958 Ave neighs/atom = 31.479000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.448969232234, Press = -2.67605477844652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -2045.2477 -2045.2477 -2130.9751 -2130.9751 331.77414 331.77414 77847.744 77847.744 -101.72197 -101.72197 13000 -2040.694 -2040.694 -2127.5605 -2127.5605 336.18203 336.18203 77904.265 77904.265 90.796086 90.796086 Loop time of 31.0796 on 1 procs for 1000 steps with 2000 atoms Performance: 2.780 ns/day, 8.633 hours/ns, 32.175 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.907 | 30.907 | 30.907 | 0.0 | 99.44 Neigh | 0.042285 | 0.042285 | 0.042285 | 0.0 | 0.14 Comm | 0.020017 | 0.020017 | 0.020017 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.10073 | 0.10073 | 0.10073 | 0.0 | 0.32 Other | | 0.009863 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2808.00 ave 2808 max 2808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62982.0 ave 62982 max 62982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62982 Ave neighs/atom = 31.491000 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.454991599716, Press = -2.61298440297628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -2040.694 -2040.694 -2127.5605 -2127.5605 336.18203 336.18203 77904.265 77904.265 90.796086 90.796086 14000 -2050.9393 -2050.9393 -2132.5034 -2132.5034 315.66162 315.66162 77981.013 77981.013 -468.66083 -468.66083 Loop time of 31.1638 on 1 procs for 1000 steps with 2000 atoms Performance: 2.772 ns/day, 8.657 hours/ns, 32.088 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.89 | 30.89 | 30.89 | 0.0 | 99.12 Neigh | 0.10634 | 0.10634 | 0.10634 | 0.0 | 0.34 Comm | 0.01998 | 0.01998 | 0.01998 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.13778 | 0.13778 | 0.13778 | 0.0 | 0.44 Other | | 0.01002 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2853.00 ave 2853 max 2853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62784.0 ave 62784 max 62784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62784 Ave neighs/atom = 31.392000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.438781349425, Press = -1.54499708971568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -2050.9393 -2050.9393 -2132.5034 -2132.5034 315.66162 315.66162 77981.013 77981.013 -468.66083 -468.66083 15000 -2045.7589 -2045.7589 -2131.8551 -2131.8551 333.20143 333.20143 77848.084 77848.084 27.062242 27.062242 Loop time of 29.7083 on 1 procs for 1000 steps with 2000 atoms Performance: 2.908 ns/day, 8.252 hours/ns, 33.661 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.515 | 29.515 | 29.515 | 0.0 | 99.35 Neigh | 0.046434 | 0.046434 | 0.046434 | 0.0 | 0.16 Comm | 0.025746 | 0.025746 | 0.025746 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11117 | 0.11117 | 0.11117 | 0.0 | 0.37 Other | | 0.0104 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2839.00 ave 2839 max 2839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62592.0 ave 62592 max 62592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62592 Ave neighs/atom = 31.296000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.261744750881, Press = -3.79003543752111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -2045.7589 -2045.7589 -2131.8551 -2131.8551 333.20143 333.20143 77848.084 77848.084 27.062242 27.062242 16000 -2043.8406 -2043.8406 -2131.4831 -2131.4831 339.18528 339.18528 77539.704 77539.704 270.96983 270.96983 Loop time of 28.3335 on 1 procs for 1000 steps with 2000 atoms Performance: 3.049 ns/day, 7.870 hours/ns, 35.294 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.103 | 28.103 | 28.103 | 0.0 | 99.19 Neigh | 0.047898 | 0.047898 | 0.047898 | 0.0 | 0.17 Comm | 0.020715 | 0.020715 | 0.020715 | 0.0 | 0.07 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.13149 | 0.13149 | 0.13149 | 0.0 | 0.46 Other | | 0.02993 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2828.00 ave 2828 max 2828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63056.0 ave 63056 max 63056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63056 Ave neighs/atom = 31.528000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.384781190218, Press = -3.75685143608509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -2043.8406 -2043.8406 -2131.4831 -2131.4831 339.18528 339.18528 77539.704 77539.704 270.96983 270.96983 17000 -2044.2452 -2044.2452 -2131.331 -2131.331 337.03123 337.03123 77546.786 77546.786 342.9671 342.9671 Loop time of 27.4778 on 1 procs for 1000 steps with 2000 atoms Performance: 3.144 ns/day, 7.633 hours/ns, 36.393 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.288 | 27.288 | 27.288 | 0.0 | 99.31 Neigh | 0.046091 | 0.046091 | 0.046091 | 0.0 | 0.17 Comm | 0.019924 | 0.019924 | 0.019924 | 0.0 | 0.07 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.11354 | 0.11354 | 0.11354 | 0.0 | 0.41 Other | | 0.00992 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2836.00 ave 2836 max 2836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63180.0 ave 63180 max 63180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63180 Ave neighs/atom = 31.590000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.494469906712, Press = -0.0354855076220922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -2044.2452 -2044.2452 -2131.331 -2131.331 337.03123 337.03123 77546.786 77546.786 342.9671 342.9671 18000 -2049.1909 -2049.1909 -2133.71 -2133.71 327.09793 327.09793 78044.334 78044.334 -218.61523 -218.61523 Loop time of 28.4456 on 1 procs for 1000 steps with 2000 atoms Performance: 3.037 ns/day, 7.902 hours/ns, 35.155 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.228 | 28.228 | 28.228 | 0.0 | 99.24 Neigh | 0.066842 | 0.066842 | 0.066842 | 0.0 | 0.23 Comm | 0.020226 | 0.020226 | 0.020226 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.12036 | 0.12036 | 0.12036 | 0.0 | 0.42 Other | | 0.009976 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2863.00 ave 2863 max 2863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62454.0 ave 62454 max 62454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62454 Ave neighs/atom = 31.227000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.323617587884, Press = -0.229100151222352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -2049.1909 -2049.1909 -2133.71 -2133.71 327.09793 327.09793 78044.334 78044.334 -218.61523 -218.61523 19000 -2044.1577 -2044.1577 -2131.7123 -2131.7123 338.84529 338.84529 77825.222 77825.222 -0.76592019 -0.76592019 Loop time of 24.2049 on 1 procs for 1000 steps with 2000 atoms Performance: 3.570 ns/day, 6.724 hours/ns, 41.314 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.018 | 24.018 | 24.018 | 0.0 | 99.23 Neigh | 0.046724 | 0.046724 | 0.046724 | 0.0 | 0.19 Comm | 0.019913 | 0.019913 | 0.019913 | 0.0 | 0.08 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.11074 | 0.11074 | 0.11074 | 0.0 | 0.46 Other | | 0.009842 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2825.00 ave 2825 max 2825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62774.0 ave 62774 max 62774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62774 Ave neighs/atom = 31.387000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.273084598608, Press = -2.58966299089059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -2044.1577 -2044.1577 -2131.7123 -2131.7123 338.84529 338.84529 77825.222 77825.222 -0.76592019 -0.76592019 20000 -2048.7575 -2048.7575 -2134.4304 -2134.4304 331.56285 331.56285 77545.258 77545.258 123.80386 123.80386 Loop time of 25.4491 on 1 procs for 1000 steps with 2000 atoms Performance: 3.395 ns/day, 7.069 hours/ns, 39.294 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.231 | 25.231 | 25.231 | 0.0 | 99.14 Neigh | 0.045709 | 0.045709 | 0.045709 | 0.0 | 0.18 Comm | 0.020093 | 0.020093 | 0.020093 | 0.0 | 0.08 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.13099 | 0.13099 | 0.13099 | 0.0 | 0.51 Other | | 0.02124 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2839.00 ave 2839 max 2839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63060.0 ave 63060 max 63060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63060 Ave neighs/atom = 31.530000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.326208347791, Press = -0.860702012046225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -2048.7575 -2048.7575 -2134.4304 -2134.4304 331.56285 331.56285 77545.258 77545.258 123.80386 123.80386 21000 -2046.1728 -2046.1728 -2131.7992 -2131.7992 331.3829 331.3829 77882.651 77882.651 -276.38741 -276.38741 Loop time of 23.9801 on 1 procs for 1000 steps with 2000 atoms Performance: 3.603 ns/day, 6.661 hours/ns, 41.701 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.815 | 23.815 | 23.815 | 0.0 | 99.31 Neigh | 0.045282 | 0.045282 | 0.045282 | 0.0 | 0.19 Comm | 0.019965 | 0.019965 | 0.019965 | 0.0 | 0.08 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.090297 | 0.090297 | 0.090297 | 0.0 | 0.38 Other | | 0.009914 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2802.00 ave 2802 max 2802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62846.0 ave 62846 max 62846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62846 Ave neighs/atom = 31.423000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.375616902184, Press = -2.12310539341996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -2046.1728 -2046.1728 -2131.7992 -2131.7992 331.3829 331.3829 77882.651 77882.651 -276.38741 -276.38741 22000 -2042.2429 -2042.2429 -2130.3103 -2130.3103 340.82982 340.82982 77589.668 77589.668 275.56724 275.56724 Loop time of 24.8397 on 1 procs for 1000 steps with 2000 atoms Performance: 3.478 ns/day, 6.900 hours/ns, 40.258 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.607 | 24.607 | 24.607 | 0.0 | 99.06 Neigh | 0.068283 | 0.068283 | 0.068283 | 0.0 | 0.27 Comm | 0.020357 | 0.020357 | 0.020357 | 0.0 | 0.08 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.13448 | 0.13448 | 0.13448 | 0.0 | 0.54 Other | | 0.009981 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2789.00 ave 2789 max 2789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63170.0 ave 63170 max 63170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63170 Ave neighs/atom = 31.585000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.445590171309, Press = -2.68273256353171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -2042.2429 -2042.2429 -2130.3103 -2130.3103 340.82982 340.82982 77589.668 77589.668 275.56724 275.56724 23000 -2042.7781 -2042.7781 -2129.1901 -2129.1901 334.4236 334.4236 77689.264 77689.264 68.377489 68.377489 Loop time of 23.9775 on 1 procs for 1000 steps with 2000 atoms Performance: 3.603 ns/day, 6.660 hours/ns, 41.706 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.81 | 23.81 | 23.81 | 0.0 | 99.30 Neigh | 0.046346 | 0.046346 | 0.046346 | 0.0 | 0.19 Comm | 0.02 | 0.02 | 0.02 | 0.0 | 0.08 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.091209 | 0.091209 | 0.091209 | 0.0 | 0.38 Other | | 0.009858 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2843.00 ave 2843 max 2843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63476.0 ave 63476 max 63476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63476 Ave neighs/atom = 31.738000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.575632712764, Press = 0.042939353688497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -2042.7781 -2042.7781 -2129.1901 -2129.1901 334.4236 334.4236 77689.264 77689.264 68.377489 68.377489 24000 -2046.8604 -2046.8604 -2132.6455 -2132.6455 331.99747 331.99747 77905.469 77905.469 -179.46091 -179.46091 Loop time of 22.4583 on 1 procs for 1000 steps with 2000 atoms Performance: 3.847 ns/day, 6.238 hours/ns, 44.527 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.272 | 22.272 | 22.272 | 0.0 | 99.17 Neigh | 0.044863 | 0.044863 | 0.044863 | 0.0 | 0.20 Comm | 0.020133 | 0.020133 | 0.020133 | 0.0 | 0.09 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.11121 | 0.11121 | 0.11121 | 0.0 | 0.50 Other | | 0.009895 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2841.00 ave 2841 max 2841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62730.0 ave 62730 max 62730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62730 Ave neighs/atom = 31.365000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.690334259911, Press = -0.897053284942075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -2046.8604 -2046.8604 -2132.6455 -2132.6455 331.99747 331.99747 77905.469 77905.469 -179.46091 -179.46091 25000 -2049.9272 -2049.9272 -2133.1994 -2133.1994 322.27208 322.27208 77698.202 77698.202 63.165528 63.165528 Loop time of 22.5512 on 1 procs for 1000 steps with 2000 atoms Performance: 3.831 ns/day, 6.264 hours/ns, 44.344 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.384 | 22.384 | 22.384 | 0.0 | 99.26 Neigh | 0.047022 | 0.047022 | 0.047022 | 0.0 | 0.21 Comm | 0.019789 | 0.019789 | 0.019789 | 0.0 | 0.09 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.090273 | 0.090273 | 0.090273 | 0.0 | 0.40 Other | | 0.00981 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2803.00 ave 2803 max 2803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63184.0 ave 63184 max 63184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63184 Ave neighs/atom = 31.592000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.613891062834, Press = -1.48721380171472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -2049.9272 -2049.9272 -2133.1994 -2133.1994 322.27208 322.27208 77698.202 77698.202 63.165528 63.165528 26000 -2043.1956 -2043.1956 -2129.5475 -2129.5475 334.1909 334.1909 77718.666 77718.666 99.264458 99.264458 Loop time of 22.1962 on 1 procs for 1000 steps with 2000 atoms Performance: 3.893 ns/day, 6.166 hours/ns, 45.053 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.032 | 22.032 | 22.032 | 0.0 | 99.26 Neigh | 0.042184 | 0.042184 | 0.042184 | 0.0 | 0.19 Comm | 0.019849 | 0.019849 | 0.019849 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.092461 | 0.092461 | 0.092461 | 0.0 | 0.42 Other | | 0.009985 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2833.00 ave 2833 max 2833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63340.0 ave 63340 max 63340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63340 Ave neighs/atom = 31.670000 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.616784021608, Press = -0.475192760920087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -2043.1956 -2043.1956 -2129.5475 -2129.5475 334.1909 334.1909 77718.666 77718.666 99.264458 99.264458 27000 -2043.8221 -2043.8221 -2129.8841 -2129.8841 333.06889 333.06889 78231.165 78231.165 -291.33756 -291.33756 Loop time of 22.2768 on 1 procs for 1000 steps with 2000 atoms Performance: 3.878 ns/day, 6.188 hours/ns, 44.890 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.109 | 22.109 | 22.109 | 0.0 | 99.25 Neigh | 0.046094 | 0.046094 | 0.046094 | 0.0 | 0.21 Comm | 0.020148 | 0.020148 | 0.020148 | 0.0 | 0.09 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.091458 | 0.091458 | 0.091458 | 0.0 | 0.41 Other | | 0.009954 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2796.00 ave 2796 max 2796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62410.0 ave 62410 max 62410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62410 Ave neighs/atom = 31.205000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.599070341677, Press = -1.35643123507604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -2043.8221 -2043.8221 -2129.8841 -2129.8841 333.06889 333.06889 78231.165 78231.165 -291.33756 -291.33756 28000 -2049.631 -2049.631 -2135.833 -2135.833 333.61044 333.61044 77528.578 77528.578 99.508148 99.508148 Loop time of 22.8571 on 1 procs for 1000 steps with 2000 atoms Performance: 3.780 ns/day, 6.349 hours/ns, 43.750 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.672 | 22.672 | 22.672 | 0.0 | 99.19 Neigh | 0.06321 | 0.06321 | 0.06321 | 0.0 | 0.28 Comm | 0.020288 | 0.020288 | 0.020288 | 0.0 | 0.09 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.091899 | 0.091899 | 0.091899 | 0.0 | 0.40 Other | | 0.009986 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2837.00 ave 2837 max 2837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62878.0 ave 62878 max 62878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62878 Ave neighs/atom = 31.439000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.572827996722, Press = -1.66136850375707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -2049.631 -2049.631 -2135.833 -2135.833 333.61044 333.61044 77528.578 77528.578 99.508148 99.508148 29000 -2050.4623 -2050.4623 -2133.3736 -2133.3736 320.87536 320.87536 77430.405 77430.405 273.60017 273.60017 Loop time of 21.3088 on 1 procs for 1000 steps with 2000 atoms Performance: 4.055 ns/day, 5.919 hours/ns, 46.929 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.143 | 21.143 | 21.143 | 0.0 | 99.22 Neigh | 0.045928 | 0.045928 | 0.045928 | 0.0 | 0.22 Comm | 0.019805 | 0.019805 | 0.019805 | 0.0 | 0.09 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.090343 | 0.090343 | 0.090343 | 0.0 | 0.42 Other | | 0.009808 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2801.00 ave 2801 max 2801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63322.0 ave 63322 max 63322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63322 Ave neighs/atom = 31.661000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.609360620609, Press = -1.14790859303095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -2050.4623 -2050.4623 -2133.3736 -2133.3736 320.87536 320.87536 77430.405 77430.405 273.60017 273.60017 30000 -2046.3978 -2046.3978 -2130.7359 -2130.7359 326.39743 326.39743 77801.573 77801.573 12.640813 12.640813 Loop time of 21.4252 on 1 procs for 1000 steps with 2000 atoms Performance: 4.033 ns/day, 5.951 hours/ns, 46.674 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.259 | 21.259 | 21.259 | 0.0 | 99.22 Neigh | 0.046741 | 0.046741 | 0.046741 | 0.0 | 0.22 Comm | 0.019739 | 0.019739 | 0.019739 | 0.0 | 0.09 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.090218 | 0.090218 | 0.090218 | 0.0 | 0.42 Other | | 0.009776 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2827.00 ave 2827 max 2827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63060.0 ave 63060 max 63060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63060 Ave neighs/atom = 31.530000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.678821059453, Press = -0.0763049919802339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -2046.3978 -2046.3978 -2130.7359 -2130.7359 326.39743 326.39743 77801.573 77801.573 12.640813 12.640813 31000 -2047.8091 -2047.8091 -2132.4805 -2132.4805 327.68708 327.68708 77880.818 77880.818 -121.62438 -121.62438 Loop time of 21.0898 on 1 procs for 1000 steps with 2000 atoms Performance: 4.097 ns/day, 5.858 hours/ns, 47.416 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.927 | 20.927 | 20.927 | 0.0 | 99.23 Neigh | 0.044578 | 0.044578 | 0.044578 | 0.0 | 0.21 Comm | 0.019606 | 0.019606 | 0.019606 | 0.0 | 0.09 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.089339 | 0.089339 | 0.089339 | 0.0 | 0.42 Other | | 0.009731 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2820.00 ave 2820 max 2820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62708.0 ave 62708 max 62708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62708 Ave neighs/atom = 31.354000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.673129405347, Press = -1.79729216074287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -2047.8091 -2047.8091 -2132.4805 -2132.4805 327.68708 327.68708 77880.818 77880.818 -121.62438 -121.62438 32000 -2040.9129 -2040.9129 -2129.8588 -2129.8588 344.2298 344.2298 77553.775 77553.775 318.33013 318.33013 Loop time of 21.5327 on 1 procs for 1000 steps with 2000 atoms Performance: 4.013 ns/day, 5.981 hours/ns, 46.441 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.364 | 21.364 | 21.364 | 0.0 | 99.22 Neigh | 0.048491 | 0.048491 | 0.048491 | 0.0 | 0.23 Comm | 0.019876 | 0.019876 | 0.019876 | 0.0 | 0.09 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.090484 | 0.090484 | 0.090484 | 0.0 | 0.42 Other | | 0.009894 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2839.00 ave 2839 max 2839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63266.0 ave 63266 max 63266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63266 Ave neighs/atom = 31.633000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.743120537759, Press = -0.702132471735373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -2040.9129 -2040.9129 -2129.8588 -2129.8588 344.2298 344.2298 77553.775 77553.775 318.33013 318.33013 33000 -2048.537 -2048.537 -2135.0118 -2135.0118 334.66636 334.66636 77733.928 77733.928 -190.58288 -190.58288 Loop time of 21.249 on 1 procs for 1000 steps with 2000 atoms Performance: 4.066 ns/day, 5.902 hours/ns, 47.061 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.084 | 21.084 | 21.084 | 0.0 | 99.22 Neigh | 0.045577 | 0.045577 | 0.045577 | 0.0 | 0.21 Comm | 0.019621 | 0.019621 | 0.019621 | 0.0 | 0.09 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.090011 | 0.090011 | 0.090011 | 0.0 | 0.42 Other | | 0.009895 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2842.00 ave 2842 max 2842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62940.0 ave 62940 max 62940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62940 Ave neighs/atom = 31.470000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.786993779808, Press = -0.691323018655178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -2048.537 -2048.537 -2135.0118 -2135.0118 334.66636 334.66636 77733.928 77733.928 -190.58288 -190.58288 34000 -2045.7683 -2045.7683 -2131.2085 -2131.2085 330.66244 330.66244 77624.832 77624.832 -50.33407 -50.33407 Loop time of 21.4201 on 1 procs for 1000 steps with 2000 atoms Performance: 4.034 ns/day, 5.950 hours/ns, 46.685 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.252 | 21.252 | 21.252 | 0.0 | 99.22 Neigh | 0.047445 | 0.047445 | 0.047445 | 0.0 | 0.22 Comm | 0.01998 | 0.01998 | 0.01998 | 0.0 | 0.09 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.090456 | 0.090456 | 0.090456 | 0.0 | 0.42 Other | | 0.009956 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2791.00 ave 2791 max 2791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63048.0 ave 63048 max 63048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63048 Ave neighs/atom = 31.524000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.861264009949, Press = -1.49826066256538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -2045.7683 -2045.7683 -2131.2085 -2131.2085 330.66244 330.66244 77624.832 77624.832 -50.33407 -50.33407 35000 -2046.1588 -2046.1588 -2132.5481 -2132.5481 334.33543 334.33543 77271.119 77271.119 449.15557 449.15557 Loop time of 21.3546 on 1 procs for 1000 steps with 2000 atoms Performance: 4.046 ns/day, 5.932 hours/ns, 46.828 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.188 | 21.188 | 21.188 | 0.0 | 99.22 Neigh | 0.04653 | 0.04653 | 0.04653 | 0.0 | 0.22 Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090661 | 0.090661 | 0.090661 | 0.0 | 0.42 Other | | 0.009832 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2841.00 ave 2841 max 2841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63684.0 ave 63684 max 63684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63684 Ave neighs/atom = 31.842000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.829208193202, Press = 0.279369534068415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -2046.1588 -2046.1588 -2132.5481 -2132.5481 334.33543 334.33543 77271.119 77271.119 449.15557 449.15557 36000 -2045.2775 -2045.2775 -2130.3101 -2130.3101 329.08508 329.08508 77977.8 77977.8 -261.07481 -261.07481 Loop time of 21.3144 on 1 procs for 1000 steps with 2000 atoms Performance: 4.054 ns/day, 5.921 hours/ns, 46.917 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.147 | 21.147 | 21.147 | 0.0 | 99.22 Neigh | 0.04734 | 0.04734 | 0.04734 | 0.0 | 0.22 Comm | 0.019682 | 0.019682 | 0.019682 | 0.0 | 0.09 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.090223 | 0.090223 | 0.090223 | 0.0 | 0.42 Other | | 0.009799 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2776.00 ave 2776 max 2776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63004.0 ave 63004 max 63004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63004 Ave neighs/atom = 31.502000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.89755603284, Press = -0.400491687467784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -2045.2775 -2045.2775 -2130.3101 -2130.3101 329.08508 329.08508 77977.8 77977.8 -261.07481 -261.07481 37000 -2042.2572 -2042.2572 -2127.899 -2127.899 331.44283 331.44283 77898.57 77898.57 -151.37539 -151.37539 Loop time of 21.2674 on 1 procs for 1000 steps with 2000 atoms Performance: 4.063 ns/day, 5.908 hours/ns, 47.020 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.103 | 21.103 | 21.103 | 0.0 | 99.23 Neigh | 0.045641 | 0.045641 | 0.045641 | 0.0 | 0.21 Comm | 0.019797 | 0.019797 | 0.019797 | 0.0 | 0.09 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.089549 | 0.089549 | 0.089549 | 0.0 | 0.42 Other | | 0.009778 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2844.00 ave 2844 max 2844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62822.0 ave 62822 max 62822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62822 Ave neighs/atom = 31.411000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.93532323659, Press = -0.855143915540616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -2042.2572 -2042.2572 -2127.899 -2127.899 331.44283 331.44283 77898.57 77898.57 -151.37539 -151.37539 38000 -2046.2102 -2046.2102 -2132.1529 -2132.1529 332.60715 332.60715 77525.953 77525.953 357.48496 357.48496 Loop time of 21.2401 on 1 procs for 1000 steps with 2000 atoms Performance: 4.068 ns/day, 5.900 hours/ns, 47.081 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.076 | 21.076 | 21.076 | 0.0 | 99.23 Neigh | 0.045071 | 0.045071 | 0.045071 | 0.0 | 0.21 Comm | 0.019749 | 0.019749 | 0.019749 | 0.0 | 0.09 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.089616 | 0.089616 | 0.089616 | 0.0 | 0.42 Other | | 0.009823 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2822.00 ave 2822 max 2822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63528.0 ave 63528 max 63528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63528 Ave neighs/atom = 31.764000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.987803595271, Press = -0.487636040389028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -2046.2102 -2046.2102 -2132.1529 -2132.1529 332.60715 332.60715 77525.953 77525.953 357.48496 357.48496 39000 -2041.9775 -2041.9775 -2130.5777 -2130.5777 342.8919 342.8919 77778.824 77778.824 194.87757 194.87757 Loop time of 21.3383 on 1 procs for 1000 steps with 2000 atoms Performance: 4.049 ns/day, 5.927 hours/ns, 46.864 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.173 | 21.173 | 21.173 | 0.0 | 99.23 Neigh | 0.045231 | 0.045231 | 0.045231 | 0.0 | 0.21 Comm | 0.019825 | 0.019825 | 0.019825 | 0.0 | 0.09 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090235 | 0.090235 | 0.090235 | 0.0 | 0.42 Other | | 0.009919 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2831.00 ave 2831 max 2831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62898.0 ave 62898 max 62898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62898 Ave neighs/atom = 31.449000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.085810790189, Press = 0.439297199879091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -2041.9775 -2041.9775 -2130.5777 -2130.5777 342.8919 342.8919 77778.824 77778.824 194.87757 194.87757 40000 -2045.4147 -2045.4147 -2132.3041 -2132.3041 336.27116 336.27116 78191.215 78191.215 -542.01021 -542.01021 Loop time of 21.2174 on 1 procs for 1000 steps with 2000 atoms Performance: 4.072 ns/day, 5.894 hours/ns, 47.131 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.052 | 21.052 | 21.052 | 0.0 | 99.22 Neigh | 0.046168 | 0.046168 | 0.046168 | 0.0 | 0.22 Comm | 0.019587 | 0.019587 | 0.019587 | 0.0 | 0.09 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.089569 | 0.089569 | 0.089569 | 0.0 | 0.42 Other | | 0.009703 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2793.00 ave 2793 max 2793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62434.0 ave 62434 max 62434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62434 Ave neighs/atom = 31.217000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.089422128513, Press = -1.08253046197068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -2045.4147 -2045.4147 -2132.3041 -2132.3041 336.27116 336.27116 78191.215 78191.215 -542.01021 -542.01021 41000 -2042.8542 -2042.8542 -2128.2265 -2128.2265 330.39966 330.39966 77759.471 77759.471 166.80158 166.80158 Loop time of 21.4093 on 1 procs for 1000 steps with 2000 atoms Performance: 4.036 ns/day, 5.947 hours/ns, 46.709 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.243 | 21.243 | 21.243 | 0.0 | 99.22 Neigh | 0.046567 | 0.046567 | 0.046567 | 0.0 | 0.22 Comm | 0.019925 | 0.019925 | 0.019925 | 0.0 | 0.09 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.09028 | 0.09028 | 0.09028 | 0.0 | 0.42 Other | | 0.009837 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2812.00 ave 2812 max 2812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62852.0 ave 62852 max 62852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62852 Ave neighs/atom = 31.426000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.09939015269, Press = -0.744959834182456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -2042.8542 -2042.8542 -2128.2265 -2128.2265 330.39966 330.39966 77759.471 77759.471 166.80158 166.80158 42000 -2044.6529 -2044.6529 -2129.7601 -2129.7601 329.3737 329.3737 77763.185 77763.185 4.1045995 4.1045995 Loop time of 21.2894 on 1 procs for 1000 steps with 2000 atoms Performance: 4.058 ns/day, 5.914 hours/ns, 46.972 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.123 | 21.123 | 21.123 | 0.0 | 99.22 Neigh | 0.046575 | 0.046575 | 0.046575 | 0.0 | 0.22 Comm | 0.020014 | 0.020014 | 0.020014 | 0.0 | 0.09 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.089722 | 0.089722 | 0.089722 | 0.0 | 0.42 Other | | 0.009926 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2807.00 ave 2807 max 2807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63280.0 ave 63280 max 63280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63280 Ave neighs/atom = 31.640000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.161758754737, Press = -0.412937667771774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -2044.6529 -2044.6529 -2129.7601 -2129.7601 329.3737 329.3737 77763.185 77763.185 4.1045995 4.1045995 43000 -2041.5555 -2041.5555 -2129.7315 -2129.7315 341.2503 341.2503 77967.951 77967.951 -115.21079 -115.21079 Loop time of 21.3801 on 1 procs for 1000 steps with 2000 atoms Performance: 4.041 ns/day, 5.939 hours/ns, 46.772 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.214 | 21.214 | 21.214 | 0.0 | 99.22 Neigh | 0.045035 | 0.045035 | 0.045035 | 0.0 | 0.21 Comm | 0.019777 | 0.019777 | 0.019777 | 0.0 | 0.09 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.091108 | 0.091108 | 0.091108 | 0.0 | 0.43 Other | | 0.009813 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2825.00 ave 2825 max 2825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62780.0 ave 62780 max 62780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62780 Ave neighs/atom = 31.390000 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.143733831444, Press = -0.586621832639093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -2041.5555 -2041.5555 -2129.7315 -2129.7315 341.2503 341.2503 77967.951 77967.951 -115.21079 -115.21079 44000 -2048.8193 -2048.8193 -2133.7905 -2133.7905 328.84724 328.84724 77571.269 77571.269 194.54889 194.54889 Loop time of 21.2905 on 1 procs for 1000 steps with 2000 atoms Performance: 4.058 ns/day, 5.914 hours/ns, 46.969 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.123 | 21.123 | 21.123 | 0.0 | 99.21 Neigh | 0.04258 | 0.04258 | 0.04258 | 0.0 | 0.20 Comm | 0.025031 | 0.025031 | 0.025031 | 0.0 | 0.12 Output | 6.96e-05 | 6.96e-05 | 6.96e-05 | 0.0 | 0.00 Modify | 0.089871 | 0.089871 | 0.089871 | 0.0 | 0.42 Other | | 0.009786 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2825.00 ave 2825 max 2825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63224.0 ave 63224 max 63224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63224 Ave neighs/atom = 31.612000 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.105610716419, Press = -0.319310075448783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -2048.8193 -2048.8193 -2133.7905 -2133.7905 328.84724 328.84724 77571.269 77571.269 194.54889 194.54889 45000 -2043.0667 -2043.0667 -2129.2148 -2129.2148 333.40212 333.40212 78173.708 78173.708 -258.67639 -258.67639 Loop time of 21.2955 on 1 procs for 1000 steps with 2000 atoms Performance: 4.057 ns/day, 5.915 hours/ns, 46.958 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.129 | 21.129 | 21.129 | 0.0 | 99.22 Neigh | 0.046617 | 0.046617 | 0.046617 | 0.0 | 0.22 Comm | 0.019748 | 0.019748 | 0.019748 | 0.0 | 0.09 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.090148 | 0.090148 | 0.090148 | 0.0 | 0.42 Other | | 0.009865 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2802.00 ave 2802 max 2802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62662.0 ave 62662 max 62662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62662 Ave neighs/atom = 31.331000 Neighbor list builds = 14 Dangerous builds = 0 if "${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