# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.876956328749657*${_u_distance} variable latticeconst_converted equal 2.876956328749657*1 lattice bcc ${latticeconst_converted} lattice bcc 2.87695632874966 Lattice spacing in x,y,z = 2.87696 2.87696 2.87696 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.7696 28.7696 28.7696) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00071311 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cr__MO_245813471114_004 pair_coeff * * Cr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23812.2157317428 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23812.2157317428/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23812.2157317428/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23812.2157317428/(1*1*${_u_distance}) variable V0_metal equal 23812.2157317428/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23812.2157317428*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23812.2157317428 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 9.58871 ghost atom cutoff = 9.58871 binsize = 4.79435, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.58871 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.806 | 5.806 | 5.806 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7595.3657 -7595.3657 -7676.2809 -7676.2809 313.15 313.15 23812.216 23812.216 3629.5162 3629.5162 1000 -7515.0497 -7515.0497 -7592.2014 -7592.2014 298.58527 298.58527 24065.293 24065.293 -1509.3798 -1509.3798 Loop time of 39.0652 on 1 procs for 1000 steps with 2000 atoms Performance: 2.212 ns/day, 10.851 hours/ns, 25.598 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.586 | 38.586 | 38.586 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11088 | 0.11088 | 0.11088 | 0.0 | 0.28 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.31199 | 0.31199 | 0.31199 | 0.0 | 0.80 Other | | 0.05654 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 660000 ave 660000 max 660000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660000 Ave neighs/atom = 330 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7515.0497 -7515.0497 -7592.2014 -7592.2014 298.58527 298.58527 24065.293 24065.293 -1509.3798 -1509.3798 2000 -7511.2801 -7511.2801 -7592.956 -7592.956 316.09444 316.09444 24045.446 24045.446 -178.55451 -178.55451 Loop time of 40.3962 on 1 procs for 1000 steps with 2000 atoms Performance: 2.139 ns/day, 11.221 hours/ns, 24.755 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.011 | 40.011 | 40.011 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10723 | 0.10723 | 0.10723 | 0.0 | 0.27 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.25919 | 0.25919 | 0.25919 | 0.0 | 0.64 Other | | 0.01823 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 629132 ave 629132 max 629132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629132 Ave neighs/atom = 314.566 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7511.2801 -7511.2801 -7592.956 -7592.956 316.09444 316.09444 24045.446 24045.446 -178.55451 -178.55451 3000 -7516.6376 -7516.6376 -7594.1756 -7594.1756 300.0802 300.0802 24019.215 24019.215 1654.8183 1654.8183 Loop time of 42.6541 on 1 procs for 1000 steps with 2000 atoms Performance: 2.026 ns/day, 11.848 hours/ns, 23.444 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.196 | 42.196 | 42.196 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.35 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.27771 | 0.27771 | 0.27771 | 0.0 | 0.65 Other | | 0.03175 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632336 ave 632336 max 632336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632336 Ave neighs/atom = 316.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7516.6376 -7516.6376 -7594.1756 -7594.1756 300.0802 300.0802 24019.215 24019.215 1654.8183 1654.8183 4000 -7510.9989 -7510.9989 -7593.541 -7593.541 319.44678 319.44678 24065.148 24065.148 -1600.1701 -1600.1701 Loop time of 43.4236 on 1 procs for 1000 steps with 2000 atoms Performance: 1.990 ns/day, 12.062 hours/ns, 23.029 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.906 | 42.906 | 42.906 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1398 | 0.1398 | 0.1398 | 0.0 | 0.32 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.31572 | 0.31572 | 0.31572 | 0.0 | 0.73 Other | | 0.06193 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632452 ave 632452 max 632452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632452 Ave neighs/atom = 316.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7510.9989 -7510.9989 -7593.541 -7593.541 319.44678 319.44678 24065.148 24065.148 -1600.1701 -1600.1701 5000 -7515.9751 -7515.9751 -7597.1656 -7597.1656 314.21544 314.21544 24038.746 24038.746 -410.57509 -410.57509 Loop time of 53.2929 on 1 procs for 1000 steps with 2000 atoms Performance: 1.621 ns/day, 14.804 hours/ns, 18.764 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.613 | 52.613 | 52.613 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18009 | 0.18009 | 0.18009 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.43184 | 0.43184 | 0.43184 | 0.0 | 0.81 Other | | 0.0684 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630726 ave 630726 max 630726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630726 Ave neighs/atom = 315.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.079413578313, Press = -710.219565246369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7515.9751 -7515.9751 -7597.1656 -7597.1656 314.21544 314.21544 24038.746 24038.746 -410.57509 -410.57509 6000 -7511.7394 -7511.7394 -7594.1065 -7594.1065 318.76913 318.76913 24019.675 24019.675 1708.3474 1708.3474 Loop time of 52.5597 on 1 procs for 1000 steps with 2000 atoms Performance: 1.644 ns/day, 14.600 hours/ns, 19.026 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.839 | 51.839 | 51.839 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19848 | 0.19848 | 0.19848 | 0.0 | 0.38 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.44623 | 0.44623 | 0.44623 | 0.0 | 0.85 Other | | 0.07615 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632200 ave 632200 max 632200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632200 Ave neighs/atom = 316.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.965673120687, Press = 17.6376497363643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7511.7394 -7511.7394 -7594.1065 -7594.1065 318.76913 318.76913 24019.675 24019.675 1708.3474 1708.3474 7000 -7514.596 -7514.596 -7593.0333 -7593.0333 303.5605 303.5605 24096.162 24096.162 -4395.5072 -4395.5072 Loop time of 48.5674 on 1 procs for 1000 steps with 2000 atoms Performance: 1.779 ns/day, 13.491 hours/ns, 20.590 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.928 | 47.928 | 47.928 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20125 | 0.20125 | 0.20125 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35063 | 0.35063 | 0.35063 | 0.0 | 0.72 Other | | 0.08707 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633040 ave 633040 max 633040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633040 Ave neighs/atom = 316.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.836046392123, Press = -2.93629227887976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7514.596 -7514.596 -7593.0333 -7593.0333 303.5605 303.5605 24096.162 24096.162 -4395.5072 -4395.5072 8000 -7512.1489 -7512.1489 -7593.4205 -7593.4205 314.52932 314.52932 24024.31 24024.31 1405.9837 1405.9837 Loop time of 42.618 on 1 procs for 1000 steps with 2000 atoms Performance: 2.027 ns/day, 11.838 hours/ns, 23.464 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.13 | 42.13 | 42.13 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17596 | 0.17596 | 0.17596 | 0.0 | 0.41 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.29524 | 0.29524 | 0.29524 | 0.0 | 0.69 Other | | 0.01696 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630542 ave 630542 max 630542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630542 Ave neighs/atom = 315.271 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.704604041683, Press = -29.5132608305954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7512.1489 -7512.1489 -7593.4205 -7593.4205 314.52932 314.52932 24024.31 24024.31 1405.9837 1405.9837 9000 -7516.9566 -7516.9566 -7594.7807 -7594.7807 301.18726 301.18726 24021.975 24021.975 1146.3855 1146.3855 Loop time of 42.6455 on 1 procs for 1000 steps with 2000 atoms Performance: 2.026 ns/day, 11.846 hours/ns, 23.449 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.041 | 42.041 | 42.041 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18778 | 0.18778 | 0.18778 | 0.0 | 0.44 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.34077 | 0.34077 | 0.34077 | 0.0 | 0.80 Other | | 0.07576 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632932 ave 632932 max 632932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632932 Ave neighs/atom = 316.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.244159301608, Press = 6.92892004346182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7516.9566 -7516.9566 -7594.7807 -7594.7807 301.18726 301.18726 24021.975 24021.975 1146.3855 1146.3855 10000 -7512.4336 -7512.4336 -7593.0566 -7593.0566 312.01924 312.01924 24069.86 24069.86 -2157.9991 -2157.9991 Loop time of 40.7389 on 1 procs for 1000 steps with 2000 atoms Performance: 2.121 ns/day, 11.316 hours/ns, 24.547 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.297 | 40.297 | 40.297 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15624 | 0.15624 | 0.15624 | 0.0 | 0.38 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.25622 | 0.25622 | 0.25622 | 0.0 | 0.63 Other | | 0.02966 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633526 ave 633526 max 633526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633526 Ave neighs/atom = 316.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.887440069659, Press = -10.2179296781001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7512.4336 -7512.4336 -7593.0566 -7593.0566 312.01924 312.01924 24069.86 24069.86 -2157.9991 -2157.9991 11000 -7515.5476 -7515.5476 -7596.448 -7596.448 313.09316 313.09316 24026.071 24026.071 819.46748 819.46748 Loop time of 45.1976 on 1 procs for 1000 steps with 2000 atoms Performance: 1.912 ns/day, 12.555 hours/ns, 22.125 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.596 | 44.596 | 44.596 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24031 | 0.24031 | 0.24031 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29828 | 0.29828 | 0.29828 | 0.0 | 0.66 Other | | 0.06277 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630928 ave 630928 max 630928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630928 Ave neighs/atom = 315.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.863876129861, Press = -10.4155170671872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7515.5476 -7515.5476 -7596.448 -7596.448 313.09316 313.09316 24026.071 24026.071 819.46748 819.46748 12000 -7515.1065 -7515.1065 -7597.3706 -7597.3706 318.3705 318.3705 24019.749 24019.749 1115.2308 1115.2308 Loop time of 46.3717 on 1 procs for 1000 steps with 2000 atoms Performance: 1.863 ns/day, 12.881 hours/ns, 21.565 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.875 | 45.875 | 45.875 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091254 | 0.091254 | 0.091254 | 0.0 | 0.20 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.34926 | 0.34926 | 0.34926 | 0.0 | 0.75 Other | | 0.05642 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632838 ave 632838 max 632838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632838 Ave neighs/atom = 316.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.15516973811, Press = 4.9052303463355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7515.1065 -7515.1065 -7597.3706 -7597.3706 318.3705 318.3705 24019.749 24019.749 1115.2308 1115.2308 13000 -7511.3559 -7511.3559 -7594.3092 -7594.3092 321.03797 321.03797 24116.456 24116.456 -6060.2829 -6060.2829 Loop time of 44.954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.922 ns/day, 12.487 hours/ns, 22.245 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.362 | 44.362 | 44.362 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13672 | 0.13672 | 0.13672 | 0.0 | 0.30 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.41926 | 0.41926 | 0.41926 | 0.0 | 0.93 Other | | 0.03556 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633696 ave 633696 max 633696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633696 Ave neighs/atom = 316.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.259820174074, Press = -6.61129333050273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7511.3559 -7511.3559 -7594.3092 -7594.3092 321.03797 321.03797 24116.456 24116.456 -6060.2829 -6060.2829 14000 -7515.43 -7515.43 -7594.2886 -7594.2886 305.19105 305.19105 24004.191 24004.191 2705.1142 2705.1142 Loop time of 42.8431 on 1 procs for 1000 steps with 2000 atoms Performance: 2.017 ns/day, 11.901 hours/ns, 23.341 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.306 | 42.306 | 42.306 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12603 | 0.12603 | 0.12603 | 0.0 | 0.29 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.3793 | 0.3793 | 0.3793 | 0.0 | 0.89 Other | | 0.03156 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630028 ave 630028 max 630028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630028 Ave neighs/atom = 315.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.438749887505, Press = -9.18837446347178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7515.43 -7515.43 -7594.2886 -7594.2886 305.19105 305.19105 24004.191 24004.191 2705.1142 2705.1142 15000 -7516.4311 -7516.4311 -7595.9237 -7595.9237 307.64455 307.64455 24035.306 24035.306 149.59641 149.59641 Loop time of 45.5349 on 1 procs for 1000 steps with 2000 atoms Performance: 1.897 ns/day, 12.649 hours/ns, 21.961 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.032 | 45.032 | 45.032 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12764 | 0.12764 | 0.12764 | 0.0 | 0.28 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.34003 | 0.34003 | 0.34003 | 0.0 | 0.75 Other | | 0.03518 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634140 ave 634140 max 634140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634140 Ave neighs/atom = 317.07 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.575368745033, Press = 4.15097496899267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7516.4311 -7516.4311 -7595.9237 -7595.9237 307.64455 307.64455 24035.306 24035.306 149.59641 149.59641 16000 -7513.5945 -7513.5945 -7592.9921 -7592.9921 307.27692 307.27692 24067.402 24067.402 -2173.3449 -2173.3449 Loop time of 47.5253 on 1 procs for 1000 steps with 2000 atoms Performance: 1.818 ns/day, 13.201 hours/ns, 21.041 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.023 | 47.023 | 47.023 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13188 | 0.13188 | 0.13188 | 0.0 | 0.28 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.3099 | 0.3099 | 0.3099 | 0.0 | 0.65 Other | | 0.06022 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631362 ave 631362 max 631362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631362 Ave neighs/atom = 315.681 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.412208052809, Press = -4.56975359431074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7513.5945 -7513.5945 -7592.9921 -7592.9921 307.27692 307.27692 24067.402 24067.402 -2173.3449 -2173.3449 17000 -7517.4467 -7517.4467 -7597.4399 -7597.4399 309.582 309.582 24016.44 24016.44 1335.0853 1335.0853 Loop time of 41.1665 on 1 procs for 1000 steps with 2000 atoms Performance: 2.099 ns/day, 11.435 hours/ns, 24.292 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.706 | 40.706 | 40.706 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14717 | 0.14717 | 0.14717 | 0.0 | 0.36 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.29632 | 0.29632 | 0.29632 | 0.0 | 0.72 Other | | 0.01723 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632336 ave 632336 max 632336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632336 Ave neighs/atom = 316.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.392426416263, Press = -3.74554870915197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7517.4467 -7517.4467 -7597.4399 -7597.4399 309.582 309.582 24016.44 24016.44 1335.0853 1335.0853 18000 -7513.1116 -7513.1116 -7594.5792 -7594.5792 315.28818 315.28818 24039.281 24039.281 103.68888 103.68888 Loop time of 39.8656 on 1 procs for 1000 steps with 2000 atoms Performance: 2.167 ns/day, 11.074 hours/ns, 25.084 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.44 | 39.44 | 39.44 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14175 | 0.14175 | 0.14175 | 0.0 | 0.36 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.26127 | 0.26127 | 0.26127 | 0.0 | 0.66 Other | | 0.02241 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632844 ave 632844 max 632844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632844 Ave neighs/atom = 316.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.351699553962, Press = 3.01633295079577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7513.1116 -7513.1116 -7594.5792 -7594.5792 315.28818 315.28818 24039.281 24039.281 103.68888 103.68888 19000 -7515.5252 -7515.5252 -7594.7393 -7594.7393 306.56673 306.56673 24055.149 24055.149 -1402.2415 -1402.2415 Loop time of 44.1787 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.272 hours/ns, 22.635 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.637 | 43.637 | 43.637 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12029 | 0.12029 | 0.12029 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.40477 | 0.40477 | 0.40477 | 0.0 | 0.92 Other | | 0.01693 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632110 ave 632110 max 632110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632110 Ave neighs/atom = 316.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.195205528143, Press = -2.98507299851176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7515.5252 -7515.5252 -7594.7393 -7594.7393 306.56673 306.56673 24055.149 24055.149 -1402.2415 -1402.2415 20000 -7515.5228 -7515.5228 -7595.8455 -7595.8455 310.85716 310.85716 24024.042 24024.042 1046.4618 1046.4618 Loop time of 46.5435 on 1 procs for 1000 steps with 2000 atoms Performance: 1.856 ns/day, 12.929 hours/ns, 21.485 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.968 | 45.968 | 45.968 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14381 | 0.14381 | 0.14381 | 0.0 | 0.31 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.39234 | 0.39234 | 0.39234 | 0.0 | 0.84 Other | | 0.03927 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631972 ave 631972 max 631972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631972 Ave neighs/atom = 315.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.253615592872, Press = -2.09713625779621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7515.5228 -7515.5228 -7595.8455 -7595.8455 310.85716 310.85716 24024.042 24024.042 1046.4618 1046.4618 21000 -7515.7959 -7515.7959 -7596.2471 -7596.2471 311.35455 311.35455 24043.844 24043.844 -583.30895 -583.30895 Loop time of 45.6704 on 1 procs for 1000 steps with 2000 atoms Performance: 1.892 ns/day, 12.686 hours/ns, 21.896 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.023 | 45.023 | 45.023 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2119 | 0.2119 | 0.2119 | 0.0 | 0.46 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.41877 | 0.41877 | 0.41877 | 0.0 | 0.92 Other | | 0.01712 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632174 ave 632174 max 632174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632174 Ave neighs/atom = 316.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.294786012735, Press = -0.0943244946091463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7515.7959 -7515.7959 -7596.2471 -7596.2471 311.35455 311.35455 24043.844 24043.844 -583.30895 -583.30895 22000 -7510.8223 -7510.8223 -7591.2106 -7591.2106 311.11095 311.11095 24055.694 24055.694 -819.9248 -819.9248 Loop time of 43.7571 on 1 procs for 1000 steps with 2000 atoms Performance: 1.975 ns/day, 12.155 hours/ns, 22.853 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.218 | 43.218 | 43.218 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14063 | 0.14063 | 0.14063 | 0.0 | 0.32 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.34315 | 0.34315 | 0.34315 | 0.0 | 0.78 Other | | 0.05579 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631626 ave 631626 max 631626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631626 Ave neighs/atom = 315.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.35217948344, Press = -2.49939561930104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7510.8223 -7510.8223 -7591.2106 -7591.2106 311.11095 311.11095 24055.694 24055.694 -819.9248 -819.9248 23000 -7512.8767 -7512.8767 -7593.501 -7593.501 312.02453 312.02453 24024.45 24024.45 1434.8899 1434.8899 Loop time of 40.4867 on 1 procs for 1000 steps with 2000 atoms Performance: 2.134 ns/day, 11.246 hours/ns, 24.699 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.952 | 39.952 | 39.952 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15385 | 0.15385 | 0.15385 | 0.0 | 0.38 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.36407 | 0.36407 | 0.36407 | 0.0 | 0.90 Other | | 0.01679 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631854 ave 631854 max 631854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631854 Ave neighs/atom = 315.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.32262064428, Press = -2.42549440174737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7512.8767 -7512.8767 -7593.501 -7593.501 312.02453 312.02453 24024.45 24024.45 1434.8899 1434.8899 24000 -7512.6889 -7512.6889 -7593.7214 -7593.7214 313.60423 313.60423 24040.426 24040.426 67.756877 67.756877 Loop time of 42.0046 on 1 procs for 1000 steps with 2000 atoms Performance: 2.057 ns/day, 11.668 hours/ns, 23.807 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.477 | 41.477 | 41.477 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10545 | 0.10545 | 0.10545 | 0.0 | 0.25 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.35974 | 0.35974 | 0.35974 | 0.0 | 0.86 Other | | 0.06208 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632140 ave 632140 max 632140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632140 Ave neighs/atom = 316.07 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.291260684449, Press = 1.77199554834495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7512.6889 -7512.6889 -7593.7214 -7593.7214 313.60423 313.60423 24040.426 24040.426 67.756877 67.756877 25000 -7513.9538 -7513.9538 -7595.3378 -7595.3378 314.96421 314.96421 24064.117 24064.117 -2194.6714 -2194.6714 Loop time of 39.976 on 1 procs for 1000 steps with 2000 atoms Performance: 2.161 ns/day, 11.104 hours/ns, 25.015 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.539 | 39.539 | 39.539 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12466 | 0.12466 | 0.12466 | 0.0 | 0.31 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.28115 | 0.28115 | 0.28115 | 0.0 | 0.70 Other | | 0.03116 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631874 ave 631874 max 631874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631874 Ave neighs/atom = 315.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.284694757632, Press = -3.40428056143123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7513.9538 -7513.9538 -7595.3378 -7595.3378 314.96421 314.96421 24064.117 24064.117 -2194.6714 -2194.6714 26000 -7510.1761 -7510.1761 -7591.171 -7591.171 313.45879 313.45879 24002.739 24002.739 3445.0316 3445.0316 Loop time of 39.1943 on 1 procs for 1000 steps with 2000 atoms Performance: 2.204 ns/day, 10.887 hours/ns, 25.514 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.687 | 38.687 | 38.687 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15351 | 0.15351 | 0.15351 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33642 | 0.33642 | 0.33642 | 0.0 | 0.86 Other | | 0.01699 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631834 ave 631834 max 631834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631834 Ave neighs/atom = 315.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.429460972021, Press = -2.6481301082497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7510.1761 -7510.1761 -7591.171 -7591.171 313.45879 313.45879 24002.739 24002.739 3445.0316 3445.0316 27000 -7512.8568 -7512.8568 -7592.381 -7592.381 307.76693 307.76693 24042.529 24042.529 61.163925 61.163925 Loop time of 38.1996 on 1 procs for 1000 steps with 2000 atoms Performance: 2.262 ns/day, 10.611 hours/ns, 26.178 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.661 | 37.661 | 37.661 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10142 | 0.10142 | 0.10142 | 0.0 | 0.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.34645 | 0.34645 | 0.34645 | 0.0 | 0.91 Other | | 0.09034 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633794 ave 633794 max 633794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633794 Ave neighs/atom = 316.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.406667618813, Press = 2.72104541012652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7512.8568 -7512.8568 -7592.381 -7592.381 307.76693 307.76693 24042.529 24042.529 61.163925 61.163925 28000 -7518.5827 -7518.5827 -7595.6496 -7595.6496 298.25698 298.25698 24051.556 24051.556 -1366.8974 -1366.8974 Loop time of 41.0636 on 1 procs for 1000 steps with 2000 atoms Performance: 2.104 ns/day, 11.407 hours/ns, 24.352 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.461 | 40.461 | 40.461 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22213 | 0.22213 | 0.22213 | 0.0 | 0.54 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.36301 | 0.36301 | 0.36301 | 0.0 | 0.88 Other | | 0.0179 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631916 ave 631916 max 631916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631916 Ave neighs/atom = 315.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.354784213347, Press = -2.17472350293583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7518.5827 -7518.5827 -7595.6496 -7595.6496 298.25698 298.25698 24051.556 24051.556 -1366.8974 -1366.8974 29000 -7512.3537 -7512.3537 -7592.2564 -7592.2564 309.23175 309.23175 24024.944 24024.944 1516.4846 1516.4846 Loop time of 40.3574 on 1 procs for 1000 steps with 2000 atoms Performance: 2.141 ns/day, 11.210 hours/ns, 24.779 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.934 | 39.934 | 39.934 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12589 | 0.12589 | 0.12589 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28067 | 0.28067 | 0.28067 | 0.0 | 0.70 Other | | 0.01673 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631832 ave 631832 max 631832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631832 Ave neighs/atom = 315.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.304510946389, Press = -1.32580125061945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7512.3537 -7512.3537 -7592.2564 -7592.2564 309.23175 309.23175 24024.944 24024.944 1516.4846 1516.4846 30000 -7512.0421 -7512.0421 -7592.3568 -7592.3568 310.82602 310.82602 24046.037 24046.037 -82.994299 -82.994299 Loop time of 35.8199 on 1 procs for 1000 steps with 2000 atoms Performance: 2.412 ns/day, 9.950 hours/ns, 27.917 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.327 | 35.327 | 35.327 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11202 | 0.11202 | 0.11202 | 0.0 | 0.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.34526 | 0.34526 | 0.34526 | 0.0 | 0.96 Other | | 0.03551 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632408 ave 632408 max 632408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632408 Ave neighs/atom = 316.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.258671359845, Press = 0.198123807048474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7512.0421 -7512.0421 -7592.3568 -7592.3568 310.82602 310.82602 24046.037 24046.037 -82.994299 -82.994299 31000 -7511.6828 -7511.6828 -7594.359 -7594.359 319.96536 319.96536 24059.822 24059.822 -1599.5982 -1599.5982 Loop time of 35.9437 on 1 procs for 1000 steps with 2000 atoms Performance: 2.404 ns/day, 9.984 hours/ns, 27.821 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.505 | 35.505 | 35.505 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093903 | 0.093903 | 0.093903 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26751 | 0.26751 | 0.26751 | 0.0 | 0.74 Other | | 0.07679 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631500 ave 631500 max 631500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631500 Ave neighs/atom = 315.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.32448192441, Press = -2.81628816435653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7511.6828 -7511.6828 -7594.359 -7594.359 319.96536 319.96536 24059.822 24059.822 -1599.5982 -1599.5982 32000 -7516.0131 -7516.0131 -7596.1965 -7596.1965 310.31791 310.31791 23973.527 23973.527 5087.3293 5087.3293 Loop time of 37.0357 on 1 procs for 1000 steps with 2000 atoms Performance: 2.333 ns/day, 10.288 hours/ns, 27.001 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.366 | 36.366 | 36.366 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2198 | 0.2198 | 0.2198 | 0.0 | 0.59 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.39471 | 0.39471 | 0.39471 | 0.0 | 1.07 Other | | 0.05485 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631732 ave 631732 max 631732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631732 Ave neighs/atom = 315.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.341996479394, Press = -0.180950958998691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7516.0131 -7516.0131 -7596.1965 -7596.1965 310.31791 310.31791 23973.527 23973.527 5087.3293 5087.3293 33000 -7509.3983 -7509.3983 -7592.1359 -7592.1359 320.2034 320.2034 24072.265 24072.265 -2110.6044 -2110.6044 Loop time of 35.4886 on 1 procs for 1000 steps with 2000 atoms Performance: 2.435 ns/day, 9.858 hours/ns, 28.178 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.16 | 35.16 | 35.16 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098129 | 0.098129 | 0.098129 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16715 | 0.16715 | 0.16715 | 0.0 | 0.47 Other | | 0.06291 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633866 ave 633866 max 633866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633866 Ave neighs/atom = 316.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.441402865017, Press = 1.66128707249524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7509.3983 -7509.3983 -7592.1359 -7592.1359 320.2034 320.2034 24072.265 24072.265 -2110.6044 -2110.6044 34000 -7513.3062 -7513.3062 -7593.9984 -7593.9984 312.28716 312.28716 24054.376 24054.376 -1137.6672 -1137.6672 Loop time of 35.3422 on 1 procs for 1000 steps with 2000 atoms Performance: 2.445 ns/day, 9.817 hours/ns, 28.295 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.897 | 34.897 | 34.897 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14104 | 0.14104 | 0.14104 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27346 | 0.27346 | 0.27346 | 0.0 | 0.77 Other | | 0.03023 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631048 ave 631048 max 631048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631048 Ave neighs/atom = 315.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.51201542788, Press = -1.85433047775802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7513.3062 -7513.3062 -7593.9984 -7593.9984 312.28716 312.28716 24054.376 24054.376 -1137.6672 -1137.6672 35000 -7514.1102 -7514.1102 -7594.6448 -7594.6448 311.67728 311.67728 24013.569 24013.569 1969.7268 1969.7268 Loop time of 37.4027 on 1 procs for 1000 steps with 2000 atoms Performance: 2.310 ns/day, 10.390 hours/ns, 26.736 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.92 | 36.92 | 36.92 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2005 | 0.2005 | 0.2005 | 0.0 | 0.54 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.22818 | 0.22818 | 0.22818 | 0.0 | 0.61 Other | | 0.0542 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631756 ave 631756 max 631756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631756 Ave neighs/atom = 315.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.552990475549, Press = -1.18050666162349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7514.1102 -7514.1102 -7594.6448 -7594.6448 311.67728 311.67728 24013.569 24013.569 1969.7268 1969.7268 36000 -7512.2088 -7512.2088 -7592.3819 -7592.3819 310.2782 310.2782 24044.669 24044.669 -105.85065 -105.85065 Loop time of 37.9709 on 1 procs for 1000 steps with 2000 atoms Performance: 2.275 ns/day, 10.547 hours/ns, 26.336 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.497 | 37.497 | 37.497 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14779 | 0.14779 | 0.14779 | 0.0 | 0.39 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.27206 | 0.27206 | 0.27206 | 0.0 | 0.72 Other | | 0.05454 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633360 ave 633360 max 633360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633360 Ave neighs/atom = 316.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.551672200501, Press = 1.29062519226725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7512.2088 -7512.2088 -7592.3819 -7592.3819 310.2782 310.2782 24044.669 24044.669 -105.85065 -105.85065 37000 -7515.5108 -7515.5108 -7594.9721 -7594.9721 307.5232 307.5232 24061.356 24061.356 -1970.7456 -1970.7456 Loop time of 34.0191 on 1 procs for 1000 steps with 2000 atoms Performance: 2.540 ns/day, 9.450 hours/ns, 29.395 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.599 | 33.599 | 33.599 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11003 | 0.11003 | 0.11003 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29376 | 0.29376 | 0.29376 | 0.0 | 0.86 Other | | 0.0166 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632342 ave 632342 max 632342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632342 Ave neighs/atom = 316.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.568293022243, Press = -2.17734173714697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7515.5108 -7515.5108 -7594.9721 -7594.9721 307.5232 307.5232 24061.356 24061.356 -1970.7456 -1970.7456 38000 -7510.617 -7510.617 -7592.4055 -7592.4055 316.53008 316.53008 23986.466 23986.466 4541.5614 4541.5614 Loop time of 34.4342 on 1 procs for 1000 steps with 2000 atoms Performance: 2.509 ns/day, 9.565 hours/ns, 29.041 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.087 | 34.087 | 34.087 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097016 | 0.097016 | 0.097016 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.23091 | 0.23091 | 0.23091 | 0.0 | 0.67 Other | | 0.0195 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632216 ave 632216 max 632216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632216 Ave neighs/atom = 316.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.561484001422, Press = -1.31881704021631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7510.617 -7510.617 -7592.4055 -7592.4055 316.53008 316.53008 23986.466 23986.466 4541.5614 4541.5614 39000 -7514.4669 -7514.4669 -7595.7135 -7595.7135 314.43285 314.43285 24050.231 24050.231 -1162.3778 -1162.3778 Loop time of 33.2453 on 1 procs for 1000 steps with 2000 atoms Performance: 2.599 ns/day, 9.235 hours/ns, 30.079 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.847 | 32.847 | 32.847 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11866 | 0.11866 | 0.11866 | 0.0 | 0.36 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.23215 | 0.23215 | 0.23215 | 0.0 | 0.70 Other | | 0.04739 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634434 ave 634434 max 634434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634434 Ave neighs/atom = 317.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.558002878756, Press = 3.65443292889924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7514.4669 -7514.4669 -7595.7135 -7595.7135 314.43285 314.43285 24050.231 24050.231 -1162.3778 -1162.3778 40000 -7512.0537 -7512.0537 -7593.4549 -7593.4549 315.03081 315.03081 24065.601 24065.601 -2024.1058 -2024.1058 Loop time of 32.8794 on 1 procs for 1000 steps with 2000 atoms Performance: 2.628 ns/day, 9.133 hours/ns, 30.414 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.52 | 32.52 | 32.52 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.46 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16657 | 0.16657 | 0.16657 | 0.0 | 0.51 Other | | 0.04308 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632808 ave 632808 max 632808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632808 Ave neighs/atom = 316.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.514063051369, Press = -1.56634326781025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7512.0537 -7512.0537 -7593.4549 -7593.4549 315.03081 315.03081 24065.601 24065.601 -2024.1058 -2024.1058 41000 -7515.4385 -7515.4385 -7595.8017 -7595.8017 311.01389 311.01389 24012.408 24012.408 1783.9851 1783.9851 Loop time of 24.5067 on 1 procs for 1000 steps with 2000 atoms Performance: 3.526 ns/day, 6.807 hours/ns, 40.805 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.159 | 24.159 | 24.159 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098608 | 0.098608 | 0.098608 | 0.0 | 0.40 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.20582 | 0.20582 | 0.20582 | 0.0 | 0.84 Other | | 0.04295 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632120 ave 632120 max 632120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632120 Ave neighs/atom = 316.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.516080460847, Press = -0.271389683404802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7515.4385 -7515.4385 -7595.8017 -7595.8017 311.01389 311.01389 24012.408 24012.408 1783.9851 1783.9851 42000 -7513.3352 -7513.3352 -7593.5729 -7593.5729 310.52792 310.52792 24050.113 24050.113 -714.48609 -714.48609 Loop time of 30.6393 on 1 procs for 1000 steps with 2000 atoms Performance: 2.820 ns/day, 8.511 hours/ns, 32.638 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.361 | 30.361 | 30.361 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071732 | 0.071732 | 0.071732 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17649 | 0.17649 | 0.17649 | 0.0 | 0.58 Other | | 0.02995 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634050 ave 634050 max 634050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634050 Ave neighs/atom = 317.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.513575926438, Press = 0.543085834724822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7513.3352 -7513.3352 -7593.5729 -7593.5729 310.52792 310.52792 24050.113 24050.113 -714.48609 -714.48609 43000 -7515.2595 -7515.2595 -7595.1556 -7595.1556 309.20611 309.20611 24053.809 24053.809 -1392.1261 -1392.1261 Loop time of 28.8339 on 1 procs for 1000 steps with 2000 atoms Performance: 2.996 ns/day, 8.009 hours/ns, 34.681 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.473 | 28.473 | 28.473 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097609 | 0.097609 | 0.097609 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24643 | 0.24643 | 0.24643 | 0.0 | 0.85 Other | | 0.0165 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632030 ave 632030 max 632030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632030 Ave neighs/atom = 316.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.525937059974, Press = -1.75166135840391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7515.2595 -7515.2595 -7595.1556 -7595.1556 309.20611 309.20611 24053.809 24053.809 -1392.1261 -1392.1261 44000 -7513.0641 -7513.0641 -7594.859 -7594.859 316.5547 316.5547 23975.847 23975.847 5179.6268 5179.6268 Loop time of 33.4519 on 1 procs for 1000 steps with 2000 atoms Performance: 2.583 ns/day, 9.292 hours/ns, 29.894 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.105 | 33.105 | 33.105 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12033 | 0.12033 | 0.12033 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20989 | 0.20989 | 0.20989 | 0.0 | 0.63 Other | | 0.01678 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632218 ave 632218 max 632218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632218 Ave neighs/atom = 316.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.580958898969, Press = -0.65078487252102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7513.0641 -7513.0641 -7594.859 -7594.859 316.5547 316.5547 23975.847 23975.847 5179.6268 5179.6268 45000 -7514.4998 -7514.4998 -7595.432 -7595.432 313.21608 313.21608 24057.11 24057.11 -1670.4724 -1670.4724 Loop time of 26.1612 on 1 procs for 1000 steps with 2000 atoms Performance: 3.303 ns/day, 7.267 hours/ns, 38.225 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.874 | 25.874 | 25.874 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11127 | 0.11127 | 0.11127 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15943 | 0.15943 | 0.15943 | 0.0 | 0.61 Other | | 0.01662 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633586 ave 633586 max 633586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633586 Ave neighs/atom = 316.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.531039312482, Press = 1.5230654511414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7514.4998 -7514.4998 -7595.432 -7595.432 313.21608 313.21608 24057.11 24057.11 -1670.4724 -1670.4724 46000 -7515.4772 -7515.4772 -7595.7002 -7595.7002 310.47099 310.47099 24052.238 24052.238 -1204.5676 -1204.5676 Loop time of 27.8248 on 1 procs for 1000 steps with 2000 atoms Performance: 3.105 ns/day, 7.729 hours/ns, 35.939 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.519 | 27.519 | 27.519 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057808 | 0.057808 | 0.057808 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21337 | 0.21337 | 0.21337 | 0.0 | 0.77 Other | | 0.03498 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632476 ave 632476 max 632476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632476 Ave neighs/atom = 316.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.535677336091, Press = -1.41452875802717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7515.4772 -7515.4772 -7595.7002 -7595.7002 310.47099 310.47099 24052.238 24052.238 -1204.5676 -1204.5676 47000 -7516.5952 -7516.5952 -7597.0373 -7597.0373 311.31919 311.31919 24005.711 24005.711 2212.6502 2212.6502 Loop time of 28.3322 on 1 procs for 1000 steps with 2000 atoms Performance: 3.050 ns/day, 7.870 hours/ns, 35.296 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.041 | 28.041 | 28.041 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11718 | 0.11718 | 0.11718 | 0.0 | 0.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15727 | 0.15727 | 0.15727 | 0.0 | 0.56 Other | | 0.01699 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631898 ave 631898 max 631898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631898 Ave neighs/atom = 315.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.528615812912, Press = 0.0892225672599022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7516.5952 -7516.5952 -7597.0373 -7597.0373 311.31919 311.31919 24005.711 24005.711 2212.6502 2212.6502 48000 -7515.4241 -7515.4241 -7594.5384 -7594.5384 306.18074 306.18074 24060.814 24060.814 -1766.075 -1766.075 Loop time of 27.8178 on 1 procs for 1000 steps with 2000 atoms Performance: 3.106 ns/day, 7.727 hours/ns, 35.948 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.444 | 27.444 | 27.444 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088318 | 0.088318 | 0.088318 | 0.0 | 0.32 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.26953 | 0.26953 | 0.26953 | 0.0 | 0.97 Other | | 0.01625 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634198 ave 634198 max 634198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634198 Ave neighs/atom = 317.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.550823710752, Press = 1.115072084256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7515.4241 -7515.4241 -7594.5384 -7594.5384 306.18074 306.18074 24060.814 24060.814 -1766.075 -1766.075 49000 -7512.9825 -7512.9825 -7594.592 -7594.592 315.83746 315.83746 24043.585 24043.585 -353.03612 -353.03612 Loop time of 22.7731 on 1 procs for 1000 steps with 2000 atoms Performance: 3.794 ns/day, 6.326 hours/ns, 43.911 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.493 | 22.493 | 22.493 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084378 | 0.084378 | 0.084378 | 0.0 | 0.37 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.17852 | 0.17852 | 0.17852 | 0.0 | 0.78 Other | | 0.01704 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631688 ave 631688 max 631688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631688 Ave neighs/atom = 315.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.497297860265, Press = -1.6969082687852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7512.9825 -7512.9825 -7594.592 -7594.592 315.83746 315.83746 24043.585 24043.585 -353.03612 -353.03612 50000 -7517.5429 -7517.5429 -7595.0796 -7595.0796 300.07508 300.07508 23985.906 23985.906 4129.8017 4129.8017 Loop time of 22.0617 on 1 procs for 1000 steps with 2000 atoms Performance: 3.916 ns/day, 6.128 hours/ns, 45.327 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.794 | 21.794 | 21.794 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075916 | 0.075916 | 0.075916 | 0.0 | 0.34 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.17431 | 0.17431 | 0.17431 | 0.0 | 0.79 Other | | 0.01694 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632272 ave 632272 max 632272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632272 Ave neighs/atom = 316.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.476706125037, Press = 1.16552398712446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7517.5429 -7517.5429 -7595.0796 -7595.0796 300.07508 300.07508 23985.906 23985.906 4129.8017 4129.8017 51000 -7513.238 -7513.238 -7594.9947 -7594.9947 316.40674 316.40674 24082.822 24082.822 -3543.6721 -3543.6721 Loop time of 24.3229 on 1 procs for 1000 steps with 2000 atoms Performance: 3.552 ns/day, 6.756 hours/ns, 41.114 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.035 | 24.035 | 24.035 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10142 | 0.10142 | 0.10142 | 0.0 | 0.42 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.16973 | 0.16973 | 0.16973 | 0.0 | 0.70 Other | | 0.01711 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633854 ave 633854 max 633854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633854 Ave neighs/atom = 316.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.470844026528, Press = 0.821676139650172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7513.238 -7513.238 -7594.9947 -7594.9947 316.40674 316.40674 24082.822 24082.822 -3543.6721 -3543.6721 52000 -7515.133 -7515.133 -7595.3668 -7595.3668 310.51328 310.51328 24033.441 24033.441 284.67318 284.67318 Loop time of 24.8195 on 1 procs for 1000 steps with 2000 atoms Performance: 3.481 ns/day, 6.894 hours/ns, 40.291 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.522 | 24.522 | 24.522 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070425 | 0.070425 | 0.070425 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21083 | 0.21083 | 0.21083 | 0.0 | 0.85 Other | | 0.01669 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630858 ave 630858 max 630858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630858 Ave neighs/atom = 315.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.468065862881, Press = -1.0108296122835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7515.133 -7515.133 -7595.3668 -7595.3668 310.51328 310.51328 24033.441 24033.441 284.67318 284.67318 53000 -7512.5509 -7512.5509 -7593.8118 -7593.8118 314.48812 314.48812 24028.906 24028.906 775.93992 775.93992 Loop time of 24.376 on 1 procs for 1000 steps with 2000 atoms Performance: 3.544 ns/day, 6.771 hours/ns, 41.024 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.074 | 24.074 | 24.074 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084735 | 0.084735 | 0.084735 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20058 | 0.20058 | 0.20058 | 0.0 | 0.82 Other | | 0.01699 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632724 ave 632724 max 632724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632724 Ave neighs/atom = 316.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.448267664758, Press = 0.667321258717573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7512.5509 -7512.5509 -7593.8118 -7593.8118 314.48812 314.48812 24028.906 24028.906 775.93992 775.93992 54000 -7515.5065 -7515.5065 -7594.2323 -7594.2323 304.67703 304.67703 24057.313 24057.313 -1591.8446 -1591.8446 Loop time of 30.2411 on 1 procs for 1000 steps with 2000 atoms Performance: 2.857 ns/day, 8.400 hours/ns, 33.068 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.976 | 29.976 | 29.976 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092859 | 0.092859 | 0.092859 | 0.0 | 0.31 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13079 | 0.13079 | 0.13079 | 0.0 | 0.43 Other | | 0.04183 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633580 ave 633580 max 633580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633580 Ave neighs/atom = 316.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.419318478915, Press = -0.0544638786699685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7515.5065 -7515.5065 -7594.2323 -7594.2323 304.67703 304.67703 24057.313 24057.313 -1591.8446 -1591.8446 55000 -7510.4045 -7510.4045 -7593.7801 -7593.7801 322.6724 322.6724 24015.112 24015.112 2293.8104 2293.8104 Loop time of 23.9711 on 1 procs for 1000 steps with 2000 atoms Performance: 3.604 ns/day, 6.659 hours/ns, 41.717 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.657 | 23.657 | 23.657 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11336 | 0.11336 | 0.11336 | 0.0 | 0.47 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.17047 | 0.17047 | 0.17047 | 0.0 | 0.71 Other | | 0.02998 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632508 ave 632508 max 632508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632508 Ave neighs/atom = 316.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.433536778757, Press = -1.94596888840459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7510.4045 -7510.4045 -7593.7801 -7593.7801 322.6724 322.6724 24015.112 24015.112 2293.8104 2293.8104 56000 -7515.0178 -7515.0178 -7595.0534 -7595.0534 309.74615 309.74615 24017.184 24017.184 1607.1062 1607.1062 Loop time of 24.1013 on 1 procs for 1000 steps with 2000 atoms Performance: 3.585 ns/day, 6.695 hours/ns, 41.491 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.861 | 23.861 | 23.861 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067309 | 0.067309 | 0.067309 | 0.0 | 0.28 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.15569 | 0.15569 | 0.15569 | 0.0 | 0.65 Other | | 0.01714 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632690 ave 632690 max 632690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632690 Ave neighs/atom = 316.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.45601063031, Press = 2.41539105948925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7515.0178 -7515.0178 -7595.0534 -7595.0534 309.74615 309.74615 24017.184 24017.184 1607.1062 1607.1062 57000 -7510.6564 -7510.6564 -7594.2186 -7594.2186 323.39458 323.39458 24078.731 24078.731 -2953.1992 -2953.1992 Loop time of 29.867 on 1 procs for 1000 steps with 2000 atoms Performance: 2.893 ns/day, 8.296 hours/ns, 33.482 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.49 | 29.49 | 29.49 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14621 | 0.14621 | 0.14621 | 0.0 | 0.49 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.21396 | 0.21396 | 0.21396 | 0.0 | 0.72 Other | | 0.01646 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633114 ave 633114 max 633114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633114 Ave neighs/atom = 316.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.542347976479, Press = -0.583678097423475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7510.6564 -7510.6564 -7594.2186 -7594.2186 323.39458 323.39458 24078.731 24078.731 -2953.1992 -2953.1992 58000 -7514.0966 -7514.0966 -7593.9935 -7593.9935 309.2094 309.2094 24012.878 24012.878 2180.6459 2180.6459 Loop time of 23.0726 on 1 procs for 1000 steps with 2000 atoms Performance: 3.745 ns/day, 6.409 hours/ns, 43.341 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.812 | 22.812 | 22.812 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088324 | 0.088324 | 0.088324 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15555 | 0.15555 | 0.15555 | 0.0 | 0.67 Other | | 0.01661 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631094 ave 631094 max 631094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631094 Ave neighs/atom = 315.547 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.572497911697, Press = -0.604348085385751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7514.0966 -7514.0966 -7593.9935 -7593.9935 309.2094 309.2094 24012.878 24012.878 2180.6459 2180.6459 59000 -7511.5599 -7511.5599 -7593.9792 -7593.9792 318.97125 318.97125 24038.323 24038.323 233.65683 233.65683 Loop time of 22.8606 on 1 procs for 1000 steps with 2000 atoms Performance: 3.779 ns/day, 6.350 hours/ns, 43.743 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.647 | 22.647 | 22.647 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070794 | 0.070794 | 0.070794 | 0.0 | 0.31 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12521 | 0.12521 | 0.12521 | 0.0 | 0.55 Other | | 0.01714 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632768 ave 632768 max 632768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632768 Ave neighs/atom = 316.384 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.582555679255, Press = 1.09546795340651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7511.5599 -7511.5599 -7593.9792 -7593.9792 318.97125 318.97125 24038.323 24038.323 233.65683 233.65683 60000 -7515.1649 -7515.1649 -7595.6595 -7595.6595 311.52268 311.52268 24054.188 24054.188 -1417.1574 -1417.1574 Loop time of 23.2899 on 1 procs for 1000 steps with 2000 atoms Performance: 3.710 ns/day, 6.469 hours/ns, 42.937 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.994 | 22.994 | 22.994 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08892 | 0.08892 | 0.08892 | 0.0 | 0.38 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.18996 | 0.18996 | 0.18996 | 0.0 | 0.82 Other | | 0.017 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632204 ave 632204 max 632204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632204 Ave neighs/atom = 316.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.559424780539, Press = -0.454318982705938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7515.1649 -7515.1649 -7595.6595 -7595.6595 311.52268 311.52268 24054.188 24054.188 -1417.1574 -1417.1574 61000 -7511.5909 -7511.5909 -7592.9697 -7592.9697 314.94445 314.94445 24029.132 24029.132 1024.696 1024.696 Loop time of 22.9945 on 1 procs for 1000 steps with 2000 atoms Performance: 3.757 ns/day, 6.387 hours/ns, 43.489 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.72 | 22.72 | 22.72 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10191 | 0.10191 | 0.10191 | 0.0 | 0.44 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15548 | 0.15548 | 0.15548 | 0.0 | 0.68 Other | | 0.01689 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631978 ave 631978 max 631978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631978 Ave neighs/atom = 315.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.580749131077, Press = -0.062460817295961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7511.5909 -7511.5909 -7592.9697 -7592.9697 314.94445 314.94445 24029.132 24029.132 1024.696 1024.696 62000 -7513.9443 -7513.9443 -7594.168 -7594.168 310.47434 310.47434 24050.508 24050.508 -866.85365 -866.85365 Loop time of 29.9638 on 1 procs for 1000 steps with 2000 atoms Performance: 2.883 ns/day, 8.323 hours/ns, 33.374 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.635 | 29.635 | 29.635 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082002 | 0.082002 | 0.082002 | 0.0 | 0.27 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18808 | 0.18808 | 0.18808 | 0.0 | 0.63 Other | | 0.05893 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633084 ave 633084 max 633084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633084 Ave neighs/atom = 316.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.611368022987, Press = 0.619020381238718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7513.9443 -7513.9443 -7594.168 -7594.168 310.47434 310.47434 24050.508 24050.508 -866.85365 -866.85365 63000 -7512.6806 -7512.6806 -7593.5515 -7593.5515 312.97884 312.97884 24050.312 24050.312 -724.70296 -724.70296 Loop time of 23.3566 on 1 procs for 1000 steps with 2000 atoms Performance: 3.699 ns/day, 6.488 hours/ns, 42.814 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.108 | 23.108 | 23.108 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061152 | 0.061152 | 0.061152 | 0.0 | 0.26 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16499 | 0.16499 | 0.16499 | 0.0 | 0.71 Other | | 0.02269 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631864 ave 631864 max 631864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631864 Ave neighs/atom = 315.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.683512263719, Press = -0.955292923984749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7512.6806 -7512.6806 -7593.5515 -7593.5515 312.97884 312.97884 24050.312 24050.312 -724.70296 -724.70296 64000 -7511.9198 -7511.9198 -7594.9426 -7594.9426 321.30683 321.30683 23987.926 23987.926 4081.9927 4081.9927 Loop time of 25.2925 on 1 procs for 1000 steps with 2000 atoms Performance: 3.416 ns/day, 7.026 hours/ns, 39.537 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.913 | 24.913 | 24.913 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087868 | 0.087868 | 0.087868 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.27452 | 0.27452 | 0.27452 | 0.0 | 1.09 Other | | 0.0168 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632014 ave 632014 max 632014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632014 Ave neighs/atom = 316.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.685827527682, Press = 0.725846251964626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7511.9198 -7511.9198 -7594.9426 -7594.9426 321.30683 321.30683 23987.926 23987.926 4081.9927 4081.9927 65000 -7515.2551 -7515.2551 -7596.0969 -7596.0969 312.86596 312.86596 24067.036 24067.036 -2613.3287 -2613.3287 Loop time of 25.3007 on 1 procs for 1000 steps with 2000 atoms Performance: 3.415 ns/day, 7.028 hours/ns, 39.525 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.033 | 25.033 | 25.033 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070501 | 0.070501 | 0.070501 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.59 Other | | 0.04679 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634056 ave 634056 max 634056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634056 Ave neighs/atom = 317.028 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.699374994228, Press = 0.888336464086712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7515.2551 -7515.2551 -7596.0969 -7596.0969 312.86596 312.86596 24067.036 24067.036 -2613.3287 -2613.3287 66000 -7512.0481 -7512.0481 -7592.2863 -7592.2863 310.5304 310.5304 24047.346 24047.346 -70.994351 -70.994351 Loop time of 24.6118 on 1 procs for 1000 steps with 2000 atoms Performance: 3.511 ns/day, 6.837 hours/ns, 40.631 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.344 | 24.344 | 24.344 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070885 | 0.070885 | 0.070885 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16679 | 0.16679 | 0.16679 | 0.0 | 0.68 Other | | 0.02965 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632342 ave 632342 max 632342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632342 Ave neighs/atom = 316.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.718748369473, Press = -0.481719497003551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7512.0481 -7512.0481 -7592.2863 -7592.2863 310.5304 310.5304 24047.346 24047.346 -70.994351 -70.994351 67000 -7514.757 -7514.757 -7594.5573 -7594.5573 308.83514 308.83514 24020.178 24020.178 1460.2816 1460.2816 Loop time of 24.87 on 1 procs for 1000 steps with 2000 atoms Performance: 3.474 ns/day, 6.908 hours/ns, 40.209 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.583 | 24.583 | 24.583 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077685 | 0.077685 | 0.077685 | 0.0 | 0.31 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1794 | 0.1794 | 0.1794 | 0.0 | 0.72 Other | | 0.02991 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630928 ave 630928 max 630928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630928 Ave neighs/atom = 315.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.769612469588, Press = 0.185339792590839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7514.757 -7514.757 -7594.5573 -7594.5573 308.83514 308.83514 24020.178 24020.178 1460.2816 1460.2816 68000 -7510.2357 -7510.2357 -7593.113 -7593.113 320.74364 320.74364 24067.253 24067.253 -1659.0394 -1659.0394 Loop time of 24.2883 on 1 procs for 1000 steps with 2000 atoms Performance: 3.557 ns/day, 6.747 hours/ns, 41.172 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.025 | 24.025 | 24.025 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070905 | 0.070905 | 0.070905 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16235 | 0.16235 | 0.16235 | 0.0 | 0.67 Other | | 0.03014 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633076 ave 633076 max 633076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633076 Ave neighs/atom = 316.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.804309970774, Press = 0.557437946333403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7510.2357 -7510.2357 -7593.113 -7593.113 320.74364 320.74364 24067.253 24067.253 -1659.0394 -1659.0394 69000 -7514.0481 -7514.0481 -7594.3846 -7594.3846 310.91076 310.91076 24047.168 24047.168 -511.28527 -511.28527 Loop time of 22.7887 on 1 procs for 1000 steps with 2000 atoms Performance: 3.791 ns/day, 6.330 hours/ns, 43.881 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.459 | 22.459 | 22.459 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093259 | 0.093259 | 0.093259 | 0.0 | 0.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21684 | 0.21684 | 0.21684 | 0.0 | 0.95 Other | | 0.01992 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630106 ave 630106 max 630106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630106 Ave neighs/atom = 315.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.823947504556, Press = -0.783931942459461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7514.0481 -7514.0481 -7594.3846 -7594.3846 310.91076 310.91076 24047.168 24047.168 -511.28527 -511.28527 70000 -7518.3016 -7518.3016 -7597.6046 -7597.6046 306.91084 306.91084 23999.135 23999.135 2595.6356 2595.6356 Loop time of 22.1789 on 1 procs for 1000 steps with 2000 atoms Performance: 3.896 ns/day, 6.161 hours/ns, 45.088 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.933 | 21.933 | 21.933 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070815 | 0.070815 | 0.070815 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14519 | 0.14519 | 0.14519 | 0.0 | 0.65 Other | | 0.02984 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631212 ave 631212 max 631212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631212 Ave neighs/atom = 315.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.818980054123, Press = 0.658007667178282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7518.3016 -7518.3016 -7597.6046 -7597.6046 306.91084 306.91084 23999.135 23999.135 2595.6356 2595.6356 71000 -7511.8581 -7511.8581 -7592.8141 -7592.8141 313.30778 313.30778 24094.879 24094.879 -4063.1341 -4063.1341 Loop time of 25.3042 on 1 procs for 1000 steps with 2000 atoms Performance: 3.414 ns/day, 7.029 hours/ns, 39.519 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.964 | 24.964 | 24.964 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10387 | 0.10387 | 0.10387 | 0.0 | 0.41 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21906 | 0.21906 | 0.21906 | 0.0 | 0.87 Other | | 0.01679 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634058 ave 634058 max 634058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634058 Ave neighs/atom = 317.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.790123489086, Press = 0.629549092140736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7511.8581 -7511.8581 -7592.8141 -7592.8141 313.30778 313.30778 24094.879 24094.879 -4063.1341 -4063.1341 72000 -7514.1752 -7514.1752 -7593.3782 -7593.3782 306.52374 306.52374 24037.017 24037.017 355.05159 355.05159 Loop time of 22.3754 on 1 procs for 1000 steps with 2000 atoms Performance: 3.861 ns/day, 6.215 hours/ns, 44.692 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.111 | 22.111 | 22.111 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084263 | 0.084263 | 0.084263 | 0.0 | 0.38 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16279 | 0.16279 | 0.16279 | 0.0 | 0.73 Other | | 0.01717 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630216 ave 630216 max 630216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630216 Ave neighs/atom = 315.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.809949513846, Press = -0.800411226456795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7514.1752 -7514.1752 -7593.3782 -7593.3782 306.52374 306.52374 24037.017 24037.017 355.05159 355.05159 73000 -7510.3727 -7510.3727 -7593.4373 -7593.4373 321.46849 321.46849 24027.761 24027.761 1340.0224 1340.0224 Loop time of 26.2286 on 1 procs for 1000 steps with 2000 atoms Performance: 3.294 ns/day, 7.286 hours/ns, 38.126 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.935 | 25.935 | 25.935 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070919 | 0.070919 | 0.070919 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20582 | 0.20582 | 0.20582 | 0.0 | 0.78 Other | | 0.0166 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632388 ave 632388 max 632388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632388 Ave neighs/atom = 316.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.799466259604, Press = 0.121712664198145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7510.3727 -7510.3727 -7593.4373 -7593.4373 321.46849 321.46849 24027.761 24027.761 1340.0224 1340.0224 74000 -7513.3444 -7513.3444 -7594.6872 -7594.6872 314.80519 314.80519 24050.762 24050.762 -953.87505 -953.87505 Loop time of 21.5611 on 1 procs for 1000 steps with 2000 atoms Performance: 4.007 ns/day, 5.989 hours/ns, 46.380 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.297 | 21.297 | 21.297 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070862 | 0.070862 | 0.070862 | 0.0 | 0.33 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17664 | 0.17664 | 0.17664 | 0.0 | 0.82 Other | | 0.01663 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631800 ave 631800 max 631800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631800 Ave neighs/atom = 315.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.835858847362, Press = 0.330777609525245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7513.3444 -7513.3444 -7594.6872 -7594.6872 314.80519 314.80519 24050.762 24050.762 -953.87505 -953.87505 75000 -7511.7178 -7511.7178 -7593.0316 -7593.0316 314.69273 314.69273 24047.785 24047.785 -343.7458 -343.7458 Loop time of 30.5223 on 1 procs for 1000 steps with 2000 atoms Performance: 2.831 ns/day, 8.478 hours/ns, 32.763 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.157 | 30.157 | 30.157 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0577 | 0.0577 | 0.0577 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27308 | 0.27308 | 0.27308 | 0.0 | 0.89 Other | | 0.03476 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631932 ave 631932 max 631932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631932 Ave neighs/atom = 315.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.848902049785, Press = -0.810587609243221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7511.7178 -7511.7178 -7593.0316 -7593.0316 314.69273 314.69273 24047.785 24047.785 -343.7458 -343.7458 76000 -7516.9277 -7516.9277 -7597.9027 -7597.9027 313.38147 313.38147 23985.448 23985.448 3853.8914 3853.8914 Loop time of 26.7105 on 1 procs for 1000 steps with 2000 atoms Performance: 3.235 ns/day, 7.420 hours/ns, 37.438 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.329 | 26.329 | 26.329 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12932 | 0.12932 | 0.12932 | 0.0 | 0.48 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.21237 | 0.21237 | 0.21237 | 0.0 | 0.80 Other | | 0.03961 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631904 ave 631904 max 631904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631904 Ave neighs/atom = 315.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.826306881263, Press = 0.58754070925627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7516.9277 -7516.9277 -7597.9027 -7597.9027 313.38147 313.38147 23985.448 23985.448 3853.8914 3853.8914 77000 -7514.3276 -7514.3276 -7592.9906 -7592.9906 304.43382 304.43382 24077.913 24077.913 -3051.9511 -3051.9511 Loop time of 24.1195 on 1 procs for 1000 steps with 2000 atoms Performance: 3.582 ns/day, 6.700 hours/ns, 41.460 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.863 | 23.863 | 23.863 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057936 | 0.057936 | 0.057936 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15603 | 0.15603 | 0.15603 | 0.0 | 0.65 Other | | 0.04285 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633506 ave 633506 max 633506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633506 Ave neighs/atom = 316.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.821546461227, Press = 0.88427708350662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7514.3276 -7514.3276 -7592.9906 -7592.9906 304.43382 304.43382 24077.913 24077.913 -3051.9511 -3051.9511 78000 -7511.2133 -7511.2133 -7593.4824 -7593.4824 318.38991 318.38991 24048.453 24048.453 -486.62896 -486.62896 Loop time of 23.135 on 1 procs for 1000 steps with 2000 atoms Performance: 3.735 ns/day, 6.426 hours/ns, 43.224 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.824 | 22.824 | 22.824 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11681 | 0.11681 | 0.11681 | 0.0 | 0.50 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17685 | 0.17685 | 0.17685 | 0.0 | 0.76 Other | | 0.01722 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631356 ave 631356 max 631356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631356 Ave neighs/atom = 315.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.829640686659, Press = -0.809967487461552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7511.2133 -7511.2133 -7593.4824 -7593.4824 318.38991 318.38991 24048.453 24048.453 -486.62896 -486.62896 79000 -7515.3475 -7515.3475 -7594.3671 -7594.3671 305.81419 305.81419 24010.158 24010.158 2217.644 2217.644 Loop time of 20.7033 on 1 procs for 1000 steps with 2000 atoms Performance: 4.173 ns/day, 5.751 hours/ns, 48.301 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.463 | 20.463 | 20.463 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07036 | 0.07036 | 0.07036 | 0.0 | 0.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15299 | 0.15299 | 0.15299 | 0.0 | 0.74 Other | | 0.01663 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632074 ave 632074 max 632074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632074 Ave neighs/atom = 316.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.829409904205, Press = 0.551190898076367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7515.3475 -7515.3475 -7594.3671 -7594.3671 305.81419 305.81419 24010.158 24010.158 2217.644 2217.644 80000 -7517.2249 -7517.2249 -7595.0691 -7595.0691 301.26504 301.26504 24059.955 24059.955 -1852.4374 -1852.4374 Loop time of 21.6748 on 1 procs for 1000 steps with 2000 atoms Performance: 3.986 ns/day, 6.021 hours/ns, 46.137 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.359 | 21.359 | 21.359 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070439 | 0.070439 | 0.070439 | 0.0 | 0.32 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.21572 | 0.21572 | 0.21572 | 0.0 | 1.00 Other | | 0.02975 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633098 ave 633098 max 633098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633098 Ave neighs/atom = 316.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.818112642968, Press = 0.361827426376153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7517.2249 -7517.2249 -7595.0691 -7595.0691 301.26504 301.26504 24059.955 24059.955 -1852.4374 -1852.4374 81000 -7510.8766 -7510.8766 -7593.5406 -7593.5406 319.91793 319.91793 24030.884 24030.884 986.05804 986.05804 Loop time of 21.1295 on 1 procs for 1000 steps with 2000 atoms Performance: 4.089 ns/day, 5.869 hours/ns, 47.327 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.873 | 20.873 | 20.873 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058661 | 0.058661 | 0.058661 | 0.0 | 0.28 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.18003 | 0.18003 | 0.18003 | 0.0 | 0.85 Other | | 0.01731 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631508 ave 631508 max 631508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631508 Ave neighs/atom = 315.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.798489413576, Press = -0.712624284676089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7510.8766 -7510.8766 -7593.5406 -7593.5406 319.91793 319.91793 24030.884 24030.884 986.05804 986.05804 82000 -7514.609 -7514.609 -7596.5077 -7596.5077 316.95623 316.95623 24007.371 24007.371 2240.7613 2240.7613 Loop time of 24.6716 on 1 procs for 1000 steps with 2000 atoms Performance: 3.502 ns/day, 6.853 hours/ns, 40.532 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.426 | 24.426 | 24.426 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073247 | 0.073247 | 0.073247 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14231 | 0.14231 | 0.14231 | 0.0 | 0.58 Other | | 0.02979 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631878 ave 631878 max 631878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631878 Ave neighs/atom = 315.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.791808000025, Press = 1.12135511137142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7514.609 -7514.609 -7596.5077 -7596.5077 316.95623 316.95623 24007.371 24007.371 2240.7613 2240.7613 83000 -7515.6618 -7515.6618 -7595.4797 -7595.4797 308.90347 308.90347 24085.365 24085.365 -3734.6724 -3734.6724 Loop time of 22.2443 on 1 procs for 1000 steps with 2000 atoms Performance: 3.884 ns/day, 6.179 hours/ns, 44.955 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.979 | 21.979 | 21.979 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058585 | 0.058585 | 0.058585 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17601 | 0.17601 | 0.17601 | 0.0 | 0.79 Other | | 0.03031 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633688 ave 633688 max 633688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633688 Ave neighs/atom = 316.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.783339474705, Press = 0.0845617863396411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7515.6618 -7515.6618 -7595.4797 -7595.4797 308.90347 308.90347 24085.365 24085.365 -3734.6724 -3734.6724 84000 -7511.3767 -7511.3767 -7592.8976 -7592.8976 315.49431 315.49431 24032.526 24032.526 980.85664 980.85664 Loop time of 22.1209 on 1 procs for 1000 steps with 2000 atoms Performance: 3.906 ns/day, 6.145 hours/ns, 45.206 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.8 | 21.8 | 21.8 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09726 | 0.09726 | 0.09726 | 0.0 | 0.44 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.20722 | 0.20722 | 0.20722 | 0.0 | 0.94 Other | | 0.01649 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630084 ave 630084 max 630084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630084 Ave neighs/atom = 315.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.752155228968, Press = -0.31113216014368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -7511.3767 -7511.3767 -7592.8976 -7592.8976 315.49431 315.49431 24032.526 24032.526 980.85664 980.85664 85000 -7513.756 -7513.756 -7593.1887 -7593.1887 307.41275 307.41275 24032.983 24032.983 586.0022 586.0022 Loop time of 22.0272 on 1 procs for 1000 steps with 2000 atoms Performance: 3.922 ns/day, 6.119 hours/ns, 45.398 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.714 | 21.714 | 21.714 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063336 | 0.063336 | 0.063336 | 0.0 | 0.29 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.23294 | 0.23294 | 0.23294 | 0.0 | 1.06 Other | | 0.01666 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631722 ave 631722 max 631722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631722 Ave neighs/atom = 315.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.753752453275, Press = 0.293435663386962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -7513.756 -7513.756 -7593.1887 -7593.1887 307.41275 307.41275 24032.983 24032.983 586.0022 586.0022 86000 -7512.09 -7512.09 -7593.8579 -7593.8579 316.45025 316.45025 24052.529 24052.529 -786.02505 -786.02505 Loop time of 21.1684 on 1 procs for 1000 steps with 2000 atoms Performance: 4.082 ns/day, 5.880 hours/ns, 47.240 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.878 | 20.878 | 20.878 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058629 | 0.058629 | 0.058629 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16733 | 0.16733 | 0.16733 | 0.0 | 0.79 Other | | 0.06481 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633032 ave 633032 max 633032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633032 Ave neighs/atom = 316.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.752541168879, Press = -0.119072495039103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -7512.09 -7512.09 -7593.8579 -7593.8579 316.45025 316.45025 24052.529 24052.529 -786.02505 -786.02505 87000 -7515.8532 -7515.8532 -7594.1778 -7594.1778 303.12402 303.12402 24038.672 24038.672 -73.180778 -73.180778 Loop time of 22.2447 on 1 procs for 1000 steps with 2000 atoms Performance: 3.884 ns/day, 6.179 hours/ns, 44.955 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.956 | 21.956 | 21.956 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084413 | 0.084413 | 0.084413 | 0.0 | 0.38 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.1745 | 0.1745 | 0.1745 | 0.0 | 0.78 Other | | 0.02981 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630852 ave 630852 max 630852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630852 Ave neighs/atom = 315.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.741163857873, Press = -0.231001685049937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -7515.8532 -7515.8532 -7594.1778 -7594.1778 303.12402 303.12402 24038.672 24038.672 -73.180778 -73.180778 88000 -7512.7356 -7512.7356 -7593.4784 -7593.4784 312.48291 312.48291 24012.066 24012.066 2517.4601 2517.4601 Loop time of 19.6411 on 1 procs for 1000 steps with 2000 atoms Performance: 4.399 ns/day, 5.456 hours/ns, 50.914 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.384 | 19.384 | 19.384 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056801 | 0.056801 | 0.056801 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18395 | 0.18395 | 0.18395 | 0.0 | 0.94 Other | | 0.01652 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632772 ave 632772 max 632772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632772 Ave neighs/atom = 316.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.724745197925, Press = 0.423492015278395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -7512.7356 -7512.7356 -7593.4784 -7593.4784 312.48291 312.48291 24012.066 24012.066 2517.4601 2517.4601 89000 -7516.1609 -7516.1609 -7594.7417 -7594.7417 304.11602 304.11602 24065.92 24065.92 -2386.513 -2386.513 Loop time of 23.8584 on 1 procs for 1000 steps with 2000 atoms Performance: 3.621 ns/day, 6.627 hours/ns, 41.914 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.593 | 23.593 | 23.593 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059554 | 0.059554 | 0.059554 | 0.0 | 0.25 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18895 | 0.18895 | 0.18895 | 0.0 | 0.79 Other | | 0.01718 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632564 ave 632564 max 632564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632564 Ave neighs/atom = 316.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.694935034023, Press = 0.842830450476105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -7516.1609 -7516.1609 -7594.7417 -7594.7417 304.11602 304.11602 24065.92 24065.92 -2386.513 -2386.513 90000 -7515.1323 -7515.1323 -7595.1704 -7595.1704 309.75554 309.75554 24044.676 24044.676 -555.41833 -555.41833 Loop time of 22.2633 on 1 procs for 1000 steps with 2000 atoms Performance: 3.881 ns/day, 6.184 hours/ns, 44.917 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.006 | 22.006 | 22.006 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094048 | 0.094048 | 0.094048 | 0.0 | 0.42 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14628 | 0.14628 | 0.14628 | 0.0 | 0.66 Other | | 0.01699 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632118 ave 632118 max 632118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632118 Ave neighs/atom = 316.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.689395559629, Press = -0.717681377166395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -7515.1323 -7515.1323 -7595.1704 -7595.1704 309.75554 309.75554 24044.676 24044.676 -555.41833 -555.41833 91000 -7512.719 -7512.719 -7595.2535 -7595.2535 319.41682 319.41682 24018.619 24018.619 1516.0455 1516.0455 Loop time of 21.9852 on 1 procs for 1000 steps with 2000 atoms Performance: 3.930 ns/day, 6.107 hours/ns, 45.485 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.749 | 21.749 | 21.749 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082237 | 0.082237 | 0.082237 | 0.0 | 0.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12399 | 0.12399 | 0.12399 | 0.0 | 0.56 Other | | 0.02984 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631722 ave 631722 max 631722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631722 Ave neighs/atom = 315.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.689436091197, Press = 0.27344005170225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -7512.719 -7512.719 -7595.2535 -7595.2535 319.41682 319.41682 24018.619 24018.619 1516.0455 1516.0455 92000 -7518.8906 -7518.8906 -7597.4522 -7597.4522 304.04165 304.04165 24043.77 24043.77 -997.48635 -997.48635 Loop time of 20.9634 on 1 procs for 1000 steps with 2000 atoms Performance: 4.121 ns/day, 5.823 hours/ns, 47.702 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.744 | 20.744 | 20.744 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058408 | 0.058408 | 0.058408 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14453 | 0.14453 | 0.14453 | 0.0 | 0.69 Other | | 0.01687 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633518 ave 633518 max 633518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633518 Ave neighs/atom = 316.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.665867106048, Press = 0.128629169118294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -7518.8906 -7518.8906 -7597.4522 -7597.4522 304.04165 304.04165 24043.77 24043.77 -997.48635 -997.48635 93000 -7513.0226 -7513.0226 -7594.3923 -7594.3923 314.90936 314.90936 24033.409 24033.409 433.11694 433.11694 Loop time of 23.8289 on 1 procs for 1000 steps with 2000 atoms Performance: 3.626 ns/day, 6.619 hours/ns, 41.966 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.61 | 23.61 | 23.61 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058088 | 0.058088 | 0.058088 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14384 | 0.14384 | 0.14384 | 0.0 | 0.60 Other | | 0.0171 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632722 ave 632722 max 632722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632722 Ave neighs/atom = 316.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.657429524098, Press = -0.170863196822604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -7513.0226 -7513.0226 -7594.3923 -7594.3923 314.90936 314.90936 24033.409 24033.409 433.11694 433.11694 94000 -7513.4919 -7513.4919 -7596.0499 -7596.0499 319.50784 319.50784 24034.753 24034.753 74.504477 74.504477 Loop time of 22.015 on 1 procs for 1000 steps with 2000 atoms Performance: 3.925 ns/day, 6.115 hours/ns, 45.424 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.778 | 21.778 | 21.778 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062446 | 0.062446 | 0.062446 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1514 | 0.1514 | 0.1514 | 0.0 | 0.69 Other | | 0.02286 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632842 ave 632842 max 632842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632842 Ave neighs/atom = 316.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.636390977943, Press = 0.379461064638831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -7513.4919 -7513.4919 -7596.0499 -7596.0499 319.50784 319.50784 24034.753 24034.753 74.504477 74.504477 95000 -7514.8825 -7514.8825 -7594.7006 -7594.7006 308.90411 308.90411 24071.153 24071.153 -2632.9243 -2632.9243 Loop time of 22.3175 on 1 procs for 1000 steps with 2000 atoms Performance: 3.871 ns/day, 6.199 hours/ns, 44.808 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.044 | 22.044 | 22.044 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074394 | 0.074394 | 0.074394 | 0.0 | 0.33 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16954 | 0.16954 | 0.16954 | 0.0 | 0.76 Other | | 0.02998 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633030 ave 633030 max 633030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633030 Ave neighs/atom = 316.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.649617124545, Press = -0.122479725456591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -7514.8825 -7514.8825 -7594.7006 -7594.7006 308.90411 308.90411 24071.153 24071.153 -2632.9243 -2632.9243 96000 -7510.934 -7510.934 -7593.6951 -7593.6951 320.29422 320.29422 24004.084 24004.084 3189.9027 3189.9027 Loop time of 21.7095 on 1 procs for 1000 steps with 2000 atoms Performance: 3.980 ns/day, 6.030 hours/ns, 46.063 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.446 | 21.446 | 21.446 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085896 | 0.085896 | 0.085896 | 0.0 | 0.40 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14749 | 0.14749 | 0.14749 | 0.0 | 0.68 Other | | 0.02959 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631038 ave 631038 max 631038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631038 Ave neighs/atom = 315.519 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.650075832713, Press = -0.615389048896719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -7510.934 -7510.934 -7593.6951 -7593.6951 320.29422 320.29422 24004.084 24004.084 3189.9027 3189.9027 97000 -7513.3775 -7513.3775 -7594.1908 -7594.1908 312.75565 312.75565 24035.052 24035.052 286.25429 286.25429 Loop time of 24.0941 on 1 procs for 1000 steps with 2000 atoms Performance: 3.586 ns/day, 6.693 hours/ns, 41.504 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.813 | 23.813 | 23.813 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10487 | 0.10487 | 0.10487 | 0.0 | 0.44 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15883 | 0.15883 | 0.15883 | 0.0 | 0.66 Other | | 0.01718 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632230 ave 632230 max 632230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632230 Ave neighs/atom = 316.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.637756968499, Press = 0.905518835524084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -7513.3775 -7513.3775 -7594.1908 -7594.1908 312.75565 312.75565 24035.052 24035.052 286.25429 286.25429 98000 -7515.2835 -7515.2835 -7597.6355 -7597.6355 318.71067 318.71067 24061.499 24061.499 -2146.2772 -2146.2772 Loop time of 21.5468 on 1 procs for 1000 steps with 2000 atoms Performance: 4.010 ns/day, 5.985 hours/ns, 46.411 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.295 | 21.295 | 21.295 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087391 | 0.087391 | 0.087391 | 0.0 | 0.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14727 | 0.14727 | 0.14727 | 0.0 | 0.68 Other | | 0.01677 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632968 ave 632968 max 632968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632968 Ave neighs/atom = 316.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.632286838095, Press = -0.239619315212463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -7515.2835 -7515.2835 -7597.6355 -7597.6355 318.71067 318.71067 24061.499 24061.499 -2146.2772 -2146.2772 99000 -7511.4569 -7511.4569 -7592.1507 -7592.1507 312.29318 312.29318 24022.921 24022.921 1685.1131 1685.1131 Loop time of 21.9611 on 1 procs for 1000 steps with 2000 atoms Performance: 3.934 ns/day, 6.100 hours/ns, 45.535 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.713 | 21.713 | 21.713 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070585 | 0.070585 | 0.070585 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.73 Other | | 0.01666 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630894 ave 630894 max 630894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630894 Ave neighs/atom = 315.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.651212752547, Press = -0.0885714567036426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -7511.4569 -7511.4569 -7592.1507 -7592.1507 312.29318 312.29318 24022.921 24022.921 1685.1131 1685.1131 100000 -7518.6685 -7518.6685 -7596.2846 -7596.2846 300.38227 300.38227 24035.933 24035.933 -220.14616 -220.14616 Loop time of 19.4835 on 1 procs for 1000 steps with 2000 atoms Performance: 4.435 ns/day, 5.412 hours/ns, 51.325 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.277 | 19.277 | 19.277 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05768 | 0.05768 | 0.05768 | 0.0 | 0.30 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.1328 | 0.1328 | 0.1328 | 0.0 | 0.68 Other | | 0.01637 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632864 ave 632864 max 632864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632864 Ave neighs/atom = 316.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.64058016709, Press = 0.596666543842875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -7518.6685 -7518.6685 -7596.2846 -7596.2846 300.38227 300.38227 24035.933 24035.933 -220.14616 -220.14616 101000 -7513.3981 -7513.3981 -7594.8638 -7594.8638 315.2808 315.2808 24063.375 24063.375 -1949.8007 -1949.8007 Loop time of 20.6696 on 1 procs for 1000 steps with 2000 atoms Performance: 4.180 ns/day, 5.742 hours/ns, 48.380 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.402 | 20.402 | 20.402 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084739 | 0.084739 | 0.084739 | 0.0 | 0.41 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15359 | 0.15359 | 0.15359 | 0.0 | 0.74 Other | | 0.02899 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632228 ave 632228 max 632228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632228 Ave neighs/atom = 316.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.636090825861, Press = -0.5265449249406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -7513.3981 -7513.3981 -7594.8638 -7594.8638 315.2808 315.2808 24063.375 24063.375 -1949.8007 -1949.8007 102000 -7513.7329 -7513.7329 -7593.3078 -7593.3078 307.96342 307.96342 24010.835 24010.835 2416.4051 2416.4051 Loop time of 20.6012 on 1 procs for 1000 steps with 2000 atoms Performance: 4.194 ns/day, 5.723 hours/ns, 48.541 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.318 | 20.318 | 20.318 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084711 | 0.084711 | 0.084711 | 0.0 | 0.41 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.18174 | 0.18174 | 0.18174 | 0.0 | 0.88 Other | | 0.01671 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631202 ave 631202 max 631202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631202 Ave neighs/atom = 315.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.64472067779, Press = 0.00760595128922749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -7513.7329 -7513.7329 -7593.3078 -7593.3078 307.96342 307.96342 24010.835 24010.835 2416.4051 2416.4051 103000 -7512.373 -7512.373 -7594.3874 -7594.3874 317.40413 317.40413 24040.776 24040.776 -91.126355 -91.126355 Loop time of 18.4525 on 1 procs for 1000 steps with 2000 atoms Performance: 4.682 ns/day, 5.126 hours/ns, 54.193 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.247 | 18.247 | 18.247 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069531 | 0.069531 | 0.069531 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1196 | 0.1196 | 0.1196 | 0.0 | 0.65 Other | | 0.01649 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633204 ave 633204 max 633204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633204 Ave neighs/atom = 316.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.654940174738, Press = 0.415396358803584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -7512.373 -7512.373 -7594.3874 -7594.3874 317.40413 317.40413 24040.776 24040.776 -91.126355 -91.126355 104000 -7513.7554 -7513.7554 -7595.4124 -7595.4124 316.02105 316.02105 24076.418 24076.418 -2981.3947 -2981.3947 Loop time of 19.5023 on 1 procs for 1000 steps with 2000 atoms Performance: 4.430 ns/day, 5.417 hours/ns, 51.276 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.269 | 19.269 | 19.269 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068281 | 0.068281 | 0.068281 | 0.0 | 0.35 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14823 | 0.14823 | 0.14823 | 0.0 | 0.76 Other | | 0.01711 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632766 ave 632766 max 632766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632766 Ave neighs/atom = 316.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.67566239197, Press = -0.373383082733895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -7513.7554 -7513.7554 -7595.4124 -7595.4124 316.02105 316.02105 24076.418 24076.418 -2981.3947 -2981.3947 105000 -7515.7007 -7515.7007 -7596.6013 -7596.6013 313.0937 313.0937 23977.69 23977.69 4651.1287 4651.1287 Loop time of 20.7123 on 1 procs for 1000 steps with 2000 atoms Performance: 4.171 ns/day, 5.753 hours/ns, 48.280 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.465 | 20.465 | 20.465 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066217 | 0.066217 | 0.066217 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16446 | 0.16446 | 0.16446 | 0.0 | 0.79 Other | | 0.01658 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631090 ave 631090 max 631090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631090 Ave neighs/atom = 315.545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.698559073147, Press = -0.448997740594184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -7515.7007 -7515.7007 -7596.6013 -7596.6013 313.0937 313.0937 23977.69 23977.69 4651.1287 4651.1287 106000 -7512.9099 -7512.9099 -7594.736 -7594.736 316.67545 316.67545 24044.561 24044.561 -369.75163 -369.75163 Loop time of 21.2859 on 1 procs for 1000 steps with 2000 atoms Performance: 4.059 ns/day, 5.913 hours/ns, 46.979 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.046 | 21.046 | 21.046 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057485 | 0.057485 | 0.057485 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16595 | 0.16595 | 0.16595 | 0.0 | 0.78 Other | | 0.01679 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634344 ave 634344 max 634344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634344 Ave neighs/atom = 317.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.706278564455, Press = 0.898202835667652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -7512.9099 -7512.9099 -7594.736 -7594.736 316.67545 316.67545 24044.561 24044.561 -369.75163 -369.75163 107000 -7517.1452 -7517.1452 -7594.9186 -7594.9186 300.99104 300.99104 24047.909 24047.909 -908.31115 -908.31115 Loop time of 19.8699 on 1 procs for 1000 steps with 2000 atoms Performance: 4.348 ns/day, 5.519 hours/ns, 50.327 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.668 | 19.668 | 19.668 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057662 | 0.057662 | 0.057662 | 0.0 | 0.29 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12726 | 0.12726 | 0.12726 | 0.0 | 0.64 Other | | 0.01691 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631856 ave 631856 max 631856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631856 Ave neighs/atom = 315.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.700861349038, Press = -0.155716318364709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -7517.1452 -7517.1452 -7594.9186 -7594.9186 300.99104 300.99104 24047.909 24047.909 -908.31115 -908.31115 108000 -7512.7105 -7512.7105 -7596.1324 -7596.1324 322.8511 322.8511 24024.201 24024.201 1159.878 1159.878 Loop time of 21.9369 on 1 procs for 1000 steps with 2000 atoms Performance: 3.939 ns/day, 6.094 hours/ns, 45.585 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.714 | 21.714 | 21.714 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071105 | 0.071105 | 0.071105 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13495 | 0.13495 | 0.13495 | 0.0 | 0.62 Other | | 0.01667 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631942 ave 631942 max 631942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631942 Ave neighs/atom = 315.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.698112335002, Press = 0.208659465243562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -7512.7105 -7512.7105 -7596.1324 -7596.1324 322.8511 322.8511 24024.201 24024.201 1159.878 1159.878 109000 -7513.8553 -7513.8553 -7595.1951 -7595.1951 314.79341 314.79341 24055.38 24055.38 -1509.4981 -1509.4981 Loop time of 22.2585 on 1 procs for 1000 steps with 2000 atoms Performance: 3.882 ns/day, 6.183 hours/ns, 44.927 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.022 | 22.022 | 22.022 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057633 | 0.057633 | 0.057633 | 0.0 | 0.26 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.162 | 0.162 | 0.162 | 0.0 | 0.73 Other | | 0.0169 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632846 ave 632846 max 632846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632846 Ave neighs/atom = 316.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.705505699714, Press = 0.42773587982463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -7513.8553 -7513.8553 -7595.1951 -7595.1951 314.79341 314.79341 24055.38 24055.38 -1509.4981 -1509.4981 110000 -7512.6548 -7512.6548 -7593.6414 -7593.6414 313.4262 313.4262 24043.056 24043.056 -126.76712 -126.76712 Loop time of 23.3078 on 1 procs for 1000 steps with 2000 atoms Performance: 3.707 ns/day, 6.474 hours/ns, 42.904 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.075 | 23.075 | 23.075 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082082 | 0.082082 | 0.082082 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13421 | 0.13421 | 0.13421 | 0.0 | 0.58 Other | | 0.01674 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632412 ave 632412 max 632412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632412 Ave neighs/atom = 316.206 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.713247850284, Press = -0.853294492255198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -7512.6548 -7512.6548 -7593.6414 -7593.6414 313.4262 313.4262 24043.056 24043.056 -126.76712 -126.76712 111000 -7512.9145 -7512.9145 -7593.8194 -7593.8194 313.11013 313.11013 23999.875 23999.875 3278.3396 3278.3396 Loop time of 19.377 on 1 procs for 1000 steps with 2000 atoms Performance: 4.459 ns/day, 5.383 hours/ns, 51.608 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.14 | 19.14 | 19.14 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071049 | 0.071049 | 0.071049 | 0.0 | 0.37 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13571 | 0.13571 | 0.13571 | 0.0 | 0.70 Other | | 0.03024 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632470 ave 632470 max 632470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632470 Ave neighs/atom = 316.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.717820907848, Press = 0.579707737579609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -7512.9145 -7512.9145 -7593.8194 -7593.8194 313.11013 313.11013 23999.875 23999.875 3278.3396 3278.3396 112000 -7514.5038 -7514.5038 -7594.9336 -7594.9336 311.27174 311.27174 24071.442 24071.442 -2600.1831 -2600.1831 Loop time of 19.855 on 1 procs for 1000 steps with 2000 atoms Performance: 4.352 ns/day, 5.515 hours/ns, 50.365 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.563 | 19.563 | 19.563 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084121 | 0.084121 | 0.084121 | 0.0 | 0.42 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.17342 | 0.17342 | 0.17342 | 0.0 | 0.87 Other | | 0.03404 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633504 ave 633504 max 633504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633504 Ave neighs/atom = 316.752 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.734775147219, Press = 0.312182749635682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -7514.5038 -7514.5038 -7594.9336 -7594.9336 311.27174 311.27174 24071.442 24071.442 -2600.1831 -2600.1831 113000 -7512.0343 -7512.0343 -7596.0446 -7596.0446 325.12847 325.12847 24033.677 24033.677 337.40166 337.40166 Loop time of 20.701 on 1 procs for 1000 steps with 2000 atoms Performance: 4.174 ns/day, 5.750 hours/ns, 48.307 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.416 | 20.416 | 20.416 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083151 | 0.083151 | 0.083151 | 0.0 | 0.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1858 | 0.1858 | 0.1858 | 0.0 | 0.90 Other | | 0.01651 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631130 ave 631130 max 631130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631130 Ave neighs/atom = 315.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.761530838685, Press = -0.487081702051544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -7512.0343 -7512.0343 -7596.0446 -7596.0446 325.12847 325.12847 24033.677 24033.677 337.40166 337.40166 114000 -7511.3689 -7511.3689 -7595.6775 -7595.6775 326.2828 326.2828 24026.275 24026.275 1132.5704 1132.5704 Loop time of 21.8962 on 1 procs for 1000 steps with 2000 atoms Performance: 3.946 ns/day, 6.082 hours/ns, 45.670 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.672 | 21.672 | 21.672 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058038 | 0.058038 | 0.058038 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.14921 | 0.14921 | 0.14921 | 0.0 | 0.68 Other | | 0.01711 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632372 ave 632372 max 632372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632372 Ave neighs/atom = 316.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.761795264144, Press = 0.573423079546319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -7511.3689 -7511.3689 -7595.6775 -7595.6775 326.2828 326.2828 24026.275 24026.275 1132.5704 1132.5704 115000 -7515.6324 -7515.6324 -7594.0592 -7594.0592 303.51953 303.51953 24072.678 24072.678 -2721.2777 -2721.2777 Loop time of 22.9267 on 1 procs for 1000 steps with 2000 atoms Performance: 3.769 ns/day, 6.369 hours/ns, 43.617 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.655 | 22.655 | 22.655 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096003 | 0.096003 | 0.096003 | 0.0 | 0.42 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.15921 | 0.15921 | 0.15921 | 0.0 | 0.69 Other | | 0.01637 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631782 ave 631782 max 631782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631782 Ave neighs/atom = 315.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.742232992452, Press = 0.00359692948100771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -7515.6324 -7515.6324 -7594.0592 -7594.0592 303.51953 303.51953 24072.678 24072.678 -2721.2777 -2721.2777 116000 -7513.2329 -7513.2329 -7593.3268 -7593.3268 309.97138 309.97138 24019.745 24019.745 1769.4317 1769.4317 Loop time of 19.3936 on 1 procs for 1000 steps with 2000 atoms Performance: 4.455 ns/day, 5.387 hours/ns, 51.563 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.151 | 19.151 | 19.151 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057698 | 0.057698 | 0.057698 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16795 | 0.16795 | 0.16795 | 0.0 | 0.87 Other | | 0.01685 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630956 ave 630956 max 630956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630956 Ave neighs/atom = 315.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.747457336298, Press = -0.578093916484234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -7513.2329 -7513.2329 -7593.3268 -7593.3268 309.97138 309.97138 24019.745 24019.745 1769.4317 1769.4317 117000 -7512.7971 -7512.7971 -7593.5809 -7593.5809 312.64176 312.64176 24024.947 24024.947 1331.4756 1331.4756 Loop time of 18.4931 on 1 procs for 1000 steps with 2000 atoms Performance: 4.672 ns/day, 5.137 hours/ns, 54.074 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.284 | 18.284 | 18.284 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071356 | 0.071356 | 0.071356 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12148 | 0.12148 | 0.12148 | 0.0 | 0.66 Other | | 0.01663 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632634 ave 632634 max 632634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632634 Ave neighs/atom = 316.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.755292409485, Press = 0.655786522960789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -7512.7971 -7512.7971 -7593.5809 -7593.5809 312.64176 312.64176 24024.947 24024.947 1331.4756 1331.4756 118000 -7511.6827 -7511.6827 -7592.2305 -7592.2305 311.72809 311.72809 24069.063 24069.063 -2046.9958 -2046.9958 Loop time of 21.7015 on 1 procs for 1000 steps with 2000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.080 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.391 | 21.391 | 21.391 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083696 | 0.083696 | 0.083696 | 0.0 | 0.39 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18367 | 0.18367 | 0.18367 | 0.0 | 0.85 Other | | 0.04286 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632240 ave 632240 max 632240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632240 Ave neighs/atom = 316.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.768310214314, Press = 0.0315320038852842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -7511.6827 -7511.6827 -7592.2305 -7592.2305 311.72809 311.72809 24069.063 24069.063 -2046.9958 -2046.9958 119000 -7513.0858 -7513.0858 -7594.0578 -7594.0578 313.37037 313.37037 24037.558 24037.558 216.53322 216.53322 Loop time of 22.7871 on 1 procs for 1000 steps with 2000 atoms Performance: 3.792 ns/day, 6.330 hours/ns, 43.885 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.455 | 22.455 | 22.455 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10948 | 0.10948 | 0.10948 | 0.0 | 0.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19137 | 0.19137 | 0.19137 | 0.0 | 0.84 Other | | 0.03081 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631340 ave 631340 max 631340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631340 Ave neighs/atom = 315.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.780628753499, Press = -0.109113288661702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -7513.0858 -7513.0858 -7594.0578 -7594.0578 313.37037 313.37037 24037.558 24037.558 216.53322 216.53322 120000 -7517.5043 -7517.5043 -7594.6061 -7594.6061 298.39167 298.39167 24026.435 24026.435 883.55722 883.55722 Loop time of 18.9754 on 1 procs for 1000 steps with 2000 atoms Performance: 4.553 ns/day, 5.271 hours/ns, 52.700 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.749 | 18.749 | 18.749 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073056 | 0.073056 | 0.073056 | 0.0 | 0.39 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13619 | 0.13619 | 0.13619 | 0.0 | 0.72 Other | | 0.01666 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632542 ave 632542 max 632542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632542 Ave neighs/atom = 316.271 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.780610684209, Press = 0.326889206242969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -7517.5043 -7517.5043 -7594.6061 -7594.6061 298.39167 298.39167 24026.435 24026.435 883.55722 883.55722 121000 -7513.6006 -7513.6006 -7593.8405 -7593.8405 310.53678 310.53678 24051.721 24051.721 -941.32291 -941.32291 Loop time of 21.3807 on 1 procs for 1000 steps with 2000 atoms Performance: 4.041 ns/day, 5.939 hours/ns, 46.771 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.169 | 21.169 | 21.169 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057824 | 0.057824 | 0.057824 | 0.0 | 0.27 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13676 | 0.13676 | 0.13676 | 0.0 | 0.64 Other | | 0.01694 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632838 ave 632838 max 632838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632838 Ave neighs/atom = 316.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.777836011848, Press = -0.00380701864628143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -7513.6006 -7513.6006 -7593.8405 -7593.8405 310.53678 310.53678 24051.721 24051.721 -941.32291 -941.32291 122000 -7514.0864 -7514.0864 -7595.2745 -7595.2745 314.20636 314.20636 24021.497 24021.497 1267.8485 1267.8485 Loop time of 18.8064 on 1 procs for 1000 steps with 2000 atoms Performance: 4.594 ns/day, 5.224 hours/ns, 53.173 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.585 | 18.585 | 18.585 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070507 | 0.070507 | 0.070507 | 0.0 | 0.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13453 | 0.13453 | 0.13453 | 0.0 | 0.72 Other | | 0.01666 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632174 ave 632174 max 632174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632174 Ave neighs/atom = 316.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.762276386554, Press = -0.152493545319772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -7514.0864 -7514.0864 -7595.2745 -7595.2745 314.20636 314.20636 24021.497 24021.497 1267.8485 1267.8485 123000 -7514.0042 -7514.0042 -7595.4658 -7595.4658 315.26492 315.26492 24035.305 24035.305 261.5172 261.5172 Loop time of 19.6693 on 1 procs for 1000 steps with 2000 atoms Performance: 4.393 ns/day, 5.464 hours/ns, 50.841 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.434 | 19.434 | 19.434 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058318 | 0.058318 | 0.058318 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16008 | 0.16008 | 0.16008 | 0.0 | 0.81 Other | | 0.01697 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633392 ave 633392 max 633392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633392 Ave neighs/atom = 316.696 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.763859904167, Press = 0.658447236971108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -7514.0042 -7514.0042 -7595.4658 -7595.4658 315.26492 315.26492 24035.305 24035.305 261.5172 261.5172 124000 -7516.2815 -7516.2815 -7594.9545 -7594.9545 304.47239 304.47239 24072.58 24072.58 -2902.3228 -2902.3228 Loop time of 20.5936 on 1 procs for 1000 steps with 2000 atoms Performance: 4.195 ns/day, 5.720 hours/ns, 48.559 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.339 | 20.339 | 20.339 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088785 | 0.088785 | 0.088785 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14892 | 0.14892 | 0.14892 | 0.0 | 0.72 Other | | 0.01696 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631806 ave 631806 max 631806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631806 Ave neighs/atom = 315.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.737418635229, Press = -0.295965973167774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -7516.2815 -7516.2815 -7594.9545 -7594.9545 304.47239 304.47239 24072.58 24072.58 -2902.3228 -2902.3228 125000 -7515.1017 -7515.1017 -7595.4871 -7595.4871 311.09956 311.09956 24005.615 24005.615 2560.1728 2560.1728 Loop time of 19.6043 on 1 procs for 1000 steps with 2000 atoms Performance: 4.407 ns/day, 5.446 hours/ns, 51.009 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.342 | 19.342 | 19.342 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083626 | 0.083626 | 0.083626 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.83 Other | | 0.01684 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631990 ave 631990 max 631990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631990 Ave neighs/atom = 315.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.743122521484, Press = -0.150257798632977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -7515.1017 -7515.1017 -7595.4871 -7595.4871 311.09956 311.09956 24005.615 24005.615 2560.1728 2560.1728 126000 -7513.2851 -7513.2851 -7594.624 -7594.624 314.78997 314.78997 24044.129 24044.129 -435.9061 -435.9061 Loop time of 23.4561 on 1 procs for 1000 steps with 2000 atoms Performance: 3.683 ns/day, 6.516 hours/ns, 42.633 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.162 | 23.162 | 23.162 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11208 | 0.11208 | 0.11208 | 0.0 | 0.48 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16525 | 0.16525 | 0.16525 | 0.0 | 0.70 Other | | 0.01679 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633040 ave 633040 max 633040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633040 Ave neighs/atom = 316.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.751105643945, Press = 0.346167300475799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -7513.2851 -7513.2851 -7594.624 -7594.624 314.78997 314.78997 24044.129 24044.129 -435.9061 -435.9061 127000 -7516.0602 -7516.0602 -7595.5009 -7595.5009 307.44361 307.44361 24036.325 24036.325 10.66804 10.66804 Loop time of 19.6512 on 1 procs for 1000 steps with 2000 atoms Performance: 4.397 ns/day, 5.459 hours/ns, 50.888 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.412 | 19.412 | 19.412 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071716 | 0.071716 | 0.071716 | 0.0 | 0.36 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13693 | 0.13693 | 0.13693 | 0.0 | 0.70 Other | | 0.03026 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632506 ave 632506 max 632506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632506 Ave neighs/atom = 316.253 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.751922222778, Press = -0.117601464896201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -7516.0602 -7516.0602 -7595.5009 -7595.5009 307.44361 307.44361 24036.325 24036.325 10.66804 10.66804 128000 -7511.939 -7511.939 -7593.9464 -7593.9464 317.37703 317.37703 24035.986 24035.986 346.42229 346.42229 Loop time of 21.9118 on 1 procs for 1000 steps with 2000 atoms Performance: 3.943 ns/day, 6.087 hours/ns, 45.637 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.637 | 21.637 | 21.637 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082994 | 0.082994 | 0.082994 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17424 | 0.17424 | 0.17424 | 0.0 | 0.80 Other | | 0.01718 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632894 ave 632894 max 632894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632894 Ave neighs/atom = 316.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.769944126445, Press = 0.135206811574501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -7511.939 -7511.939 -7593.9464 -7593.9464 317.37703 317.37703 24035.986 24035.986 346.42229 346.42229 129000 -7513.0722 -7513.0722 -7591.8912 -7591.8912 305.03777 305.03777 24045.415 24045.415 -311.09236 -311.09236 Loop time of 20.1922 on 1 procs for 1000 steps with 2000 atoms Performance: 4.279 ns/day, 5.609 hours/ns, 49.524 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.948 | 19.948 | 19.948 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089112 | 0.089112 | 0.089112 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1381 | 0.1381 | 0.1381 | 0.0 | 0.68 Other | | 0.01691 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633130 ave 633130 max 633130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633130 Ave neighs/atom = 316.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.772774524394, Press = 0.0411119727615775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -7513.0722 -7513.0722 -7591.8912 -7591.8912 305.03777 305.03777 24045.415 24045.415 -311.09236 -311.09236 130000 -7512.1632 -7512.1632 -7595.0048 -7595.0048 320.60543 320.60543 24034.82 24034.82 285.40243 285.40243 Loop time of 21.7608 on 1 procs for 1000 steps with 2000 atoms Performance: 3.970 ns/day, 6.045 hours/ns, 45.954 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.513 | 21.513 | 21.513 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087475 | 0.087475 | 0.087475 | 0.0 | 0.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14346 | 0.14346 | 0.14346 | 0.0 | 0.66 Other | | 0.01667 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632996 ave 632996 max 632996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632996 Ave neighs/atom = 316.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.796919754158, Press = -0.226545139517929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -7512.1632 -7512.1632 -7595.0048 -7595.0048 320.60543 320.60543 24034.82 24034.82 285.40243 285.40243 131000 -7513.4933 -7513.4933 -7594.4473 -7594.4473 313.30039 313.30039 24030.287 24030.287 754.40492 754.40492 Loop time of 20.0499 on 1 procs for 1000 steps with 2000 atoms Performance: 4.309 ns/day, 5.569 hours/ns, 49.875 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.831 | 19.831 | 19.831 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057526 | 0.057526 | 0.057526 | 0.0 | 0.29 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.14468 | 0.14468 | 0.14468 | 0.0 | 0.72 Other | | 0.01649 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632640 ave 632640 max 632640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632640 Ave neighs/atom = 316.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.79621775721, Press = 0.286082322593071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -7513.4933 -7513.4933 -7594.4473 -7594.4473 313.30039 313.30039 24030.287 24030.287 754.40492 754.40492 132000 -7513.0452 -7513.0452 -7594.7378 -7594.7378 316.15852 316.15852 24068.707 24068.707 -2405.5699 -2405.5699 Loop time of 16.6653 on 1 procs for 1000 steps with 2000 atoms Performance: 5.184 ns/day, 4.629 hours/ns, 60.005 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.471 | 16.471 | 16.471 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056658 | 0.056658 | 0.056658 | 0.0 | 0.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12057 | 0.12057 | 0.12057 | 0.0 | 0.72 Other | | 0.01655 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632634 ave 632634 max 632634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632634 Ave neighs/atom = 316.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.815061394541, Press = -0.0578288516729046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -7513.0452 -7513.0452 -7594.7378 -7594.7378 316.15852 316.15852 24068.707 24068.707 -2405.5699 -2405.5699 133000 -7513.7434 -7513.7434 -7593.9542 -7593.9542 310.42393 310.42393 24016.587 24016.587 1821.0098 1821.0098 Loop time of 16.7411 on 1 procs for 1000 steps with 2000 atoms Performance: 5.161 ns/day, 4.650 hours/ns, 59.733 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.546 | 16.546 | 16.546 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05757 | 0.05757 | 0.05757 | 0.0 | 0.34 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.12108 | 0.12108 | 0.12108 | 0.0 | 0.72 Other | | 0.01635 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632276 ave 632276 max 632276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632276 Ave neighs/atom = 316.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.831496600896, Press = -0.652969667610811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -7513.7434 -7513.7434 -7593.9542 -7593.9542 310.42393 310.42393 24016.587 24016.587 1821.0098 1821.0098 134000 -7515.4002 -7515.4002 -7595.1966 -7595.1966 308.82011 308.82011 24019.478 24019.478 1402.6377 1402.6377 Loop time of 17.0818 on 1 procs for 1000 steps with 2000 atoms Performance: 5.058 ns/day, 4.745 hours/ns, 58.542 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.882 | 16.882 | 16.882 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058874 | 0.058874 | 0.058874 | 0.0 | 0.34 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12349 | 0.12349 | 0.12349 | 0.0 | 0.72 Other | | 0.01686 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633360 ave 633360 max 633360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633360 Ave neighs/atom = 316.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.849351396348, Press = 0.6487158251849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -7515.4002 -7515.4002 -7595.1966 -7595.1966 308.82011 308.82011 24019.478 24019.478 1402.6377 1402.6377 135000 -7509.0107 -7509.0107 -7591.8992 -7591.8992 320.78722 320.78722 24056.647 24056.647 -947.8355 -947.8355 Loop time of 16.6977 on 1 procs for 1000 steps with 2000 atoms Performance: 5.174 ns/day, 4.638 hours/ns, 59.889 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.45 | 16.45 | 16.45 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079679 | 0.079679 | 0.079679 | 0.0 | 0.48 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15097 | 0.15097 | 0.15097 | 0.0 | 0.90 Other | | 0.01656 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633044 ave 633044 max 633044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633044 Ave neighs/atom = 316.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.864891348116, Press = -0.12463132009919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -7509.0107 -7509.0107 -7591.8992 -7591.8992 320.78722 320.78722 24056.647 24056.647 -947.8355 -947.8355 136000 -7513.9592 -7513.9592 -7594.1315 -7594.1315 310.27486 310.27486 24031.6 24031.6 609.97828 609.97828 Loop time of 20.0791 on 1 procs for 1000 steps with 2000 atoms Performance: 4.303 ns/day, 5.578 hours/ns, 49.803 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.886 | 19.886 | 19.886 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056253 | 0.056253 | 0.056253 | 0.0 | 0.28 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12044 | 0.12044 | 0.12044 | 0.0 | 0.60 Other | | 0.01685 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632520 ave 632520 max 632520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632520 Ave neighs/atom = 316.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.878070846282, Press = -0.047915799613724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -7513.9592 -7513.9592 -7594.1315 -7594.1315 310.27486 310.27486 24031.6 24031.6 609.97828 609.97828 137000 -7510.6602 -7510.6602 -7594.6461 -7594.6461 325.0341 325.0341 24049.245 24049.245 -810.35537 -810.35537 Loop time of 17.8668 on 1 procs for 1000 steps with 2000 atoms Performance: 4.836 ns/day, 4.963 hours/ns, 55.970 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.672 | 17.672 | 17.672 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05636 | 0.05636 | 0.05636 | 0.0 | 0.32 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.12202 | 0.12202 | 0.12202 | 0.0 | 0.68 Other | | 0.01619 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633072 ave 633072 max 633072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633072 Ave neighs/atom = 316.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902781014297, Press = 0.163402821540077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -7510.6602 -7510.6602 -7594.6461 -7594.6461 325.0341 325.0341 24049.245 24049.245 -810.35537 -810.35537 138000 -7512.4101 -7512.4101 -7593.7206 -7593.7206 314.67989 314.67989 24066.329 24066.329 -2105.5835 -2105.5835 Loop time of 20.1241 on 1 procs for 1000 steps with 2000 atoms Performance: 4.293 ns/day, 5.590 hours/ns, 49.692 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.917 | 19.917 | 19.917 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056753 | 0.056753 | 0.056753 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13357 | 0.13357 | 0.13357 | 0.0 | 0.66 Other | | 0.01656 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632726 ave 632726 max 632726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632726 Ave neighs/atom = 316.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.901981862891, Press = -0.588398043571006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -7512.4101 -7512.4101 -7593.7206 -7593.7206 314.67989 314.67989 24066.329 24066.329 -2105.5835 -2105.5835 139000 -7514.4554 -7514.4554 -7595.297 -7595.297 312.86561 312.86561 23987.418 23987.418 4061.6978 4061.6978 Loop time of 20.0807 on 1 procs for 1000 steps with 2000 atoms Performance: 4.303 ns/day, 5.578 hours/ns, 49.799 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.866 | 19.866 | 19.866 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057199 | 0.057199 | 0.057199 | 0.0 | 0.28 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.14078 | 0.14078 | 0.14078 | 0.0 | 0.70 Other | | 0.01651 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632152 ave 632152 max 632152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632152 Ave neighs/atom = 316.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.916532773504, Press = 0.0571201549602266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -7514.4554 -7514.4554 -7595.297 -7595.297 312.86561 312.86561 23987.418 23987.418 4061.6978 4061.6978 140000 -7511.2429 -7511.2429 -7595.2955 -7595.2955 325.29244 325.29244 24062.844 24062.844 -2043.7383 -2043.7383 Loop time of 18.8105 on 1 procs for 1000 steps with 2000 atoms Performance: 4.593 ns/day, 5.225 hours/ns, 53.162 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.588 | 18.588 | 18.588 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069989 | 0.069989 | 0.069989 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13403 | 0.13403 | 0.13403 | 0.0 | 0.71 Other | | 0.01799 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633510 ave 633510 max 633510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633510 Ave neighs/atom = 316.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.917370697324, Press = 0.401289975055919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -7511.2429 -7511.2429 -7595.2955 -7595.2955 325.29244 325.29244 24062.844 24062.844 -2043.7383 -2043.7383 141000 -7516.3354 -7516.3354 -7595.8928 -7595.8928 307.89519 307.89519 24034.907 24034.907 -78.684368 -78.684368 Loop time of 16.8394 on 1 procs for 1000 steps with 2000 atoms Performance: 5.131 ns/day, 4.678 hours/ns, 59.384 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.627 | 16.627 | 16.627 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059279 | 0.059279 | 0.059279 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13699 | 0.13699 | 0.13699 | 0.0 | 0.81 Other | | 0.01626 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632420 ave 632420 max 632420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632420 Ave neighs/atom = 316.21 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.91248077522, Press = -0.38889446682656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -7516.3354 -7516.3354 -7595.8928 -7595.8928 307.89519 307.89519 24034.907 24034.907 -78.684368 -78.684368 142000 -7511.7233 -7511.7233 -7594.6757 -7594.6757 321.03462 321.03462 24019.073 24019.073 1728.5998 1728.5998 Loop time of 21.2523 on 1 procs for 1000 steps with 2000 atoms Performance: 4.065 ns/day, 5.903 hours/ns, 47.054 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.011 | 21.011 | 21.011 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071181 | 0.071181 | 0.071181 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15272 | 0.15272 | 0.15272 | 0.0 | 0.72 Other | | 0.01692 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633218 ave 633218 max 633218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633218 Ave neighs/atom = 316.609 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.905568117901, Press = 0.271277047468896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -7511.7233 -7511.7233 -7594.6757 -7594.6757 321.03462 321.03462 24019.073 24019.073 1728.5998 1728.5998 143000 -7513.0385 -7513.0385 -7592.0778 -7592.0778 305.89034 305.89034 24070.887 24070.887 -1958.421 -1958.421 Loop time of 19.4006 on 1 procs for 1000 steps with 2000 atoms Performance: 4.453 ns/day, 5.389 hours/ns, 51.545 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.187 | 19.187 | 19.187 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057259 | 0.057259 | 0.057259 | 0.0 | 0.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12187 | 0.12187 | 0.12187 | 0.0 | 0.63 Other | | 0.03459 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632714 ave 632714 max 632714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632714 Ave neighs/atom = 316.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902431641677, Press = 0.186587025347522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -7513.0385 -7513.0385 -7592.0778 -7592.0778 305.89034 305.89034 24070.887 24070.887 -1958.421 -1958.421 144000 -7511.7824 -7511.7824 -7594.3094 -7594.3094 319.38812 319.38812 24046.023 24046.023 -365.11785 -365.11785 Loop time of 22.659 on 1 procs for 1000 steps with 2000 atoms Performance: 3.813 ns/day, 6.294 hours/ns, 44.132 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.393 | 22.393 | 22.393 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089415 | 0.089415 | 0.089415 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15952 | 0.15952 | 0.15952 | 0.0 | 0.70 Other | | 0.01694 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630682 ave 630682 max 630682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630682 Ave neighs/atom = 315.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.906337421841, Press = -0.982585172574827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -7511.7824 -7511.7824 -7594.3094 -7594.3094 319.38812 319.38812 24046.023 24046.023 -365.11785 -365.11785 145000 -7516.4476 -7516.4476 -7596.0191 -7596.0191 307.95015 307.95015 24001.52 24001.52 2833.2519 2833.2519 Loop time of 17.5614 on 1 procs for 1000 steps with 2000 atoms Performance: 4.920 ns/day, 4.878 hours/ns, 56.943 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.368 | 17.368 | 17.368 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056707 | 0.056707 | 0.056707 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12019 | 0.12019 | 0.12019 | 0.0 | 0.68 Other | | 0.01644 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631928 ave 631928 max 631928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631928 Ave neighs/atom = 315.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.898585224885, Press = 0.41253951440119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -7516.4476 -7516.4476 -7596.0191 -7596.0191 307.95015 307.95015 24001.52 24001.52 2833.2519 2833.2519 146000 -7514.492 -7514.492 -7597.3406 -7597.3406 320.63281 320.63281 24057.665 24057.665 -1776.6294 -1776.6294 Loop time of 21.8975 on 1 procs for 1000 steps with 2000 atoms Performance: 3.946 ns/day, 6.083 hours/ns, 45.667 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.651 | 21.651 | 21.651 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074879 | 0.074879 | 0.074879 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15557 | 0.15557 | 0.15557 | 0.0 | 0.71 Other | | 0.01625 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632170 ave 632170 max 632170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632170 Ave neighs/atom = 316.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.889631563655, Press = 0.199200997220722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -7514.492 -7514.492 -7597.3406 -7597.3406 320.63281 320.63281 24057.665 24057.665 -1776.6294 -1776.6294 147000 -7511.7527 -7511.7527 -7592.526 -7592.526 312.6008 312.6008 24039.957 24039.957 408.66472 408.66472 Loop time of 19.2633 on 1 procs for 1000 steps with 2000 atoms Performance: 4.485 ns/day, 5.351 hours/ns, 51.912 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.058 | 19.058 | 19.058 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066607 | 0.066607 | 0.066607 | 0.0 | 0.35 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.1218 | 0.1218 | 0.1218 | 0.0 | 0.63 Other | | 0.0166 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631388 ave 631388 max 631388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631388 Ave neighs/atom = 315.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893502673935, Press = -0.286063232863223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -7511.7527 -7511.7527 -7592.526 -7592.526 312.6008 312.6008 24039.957 24039.957 408.66472 408.66472 148000 -7513.7889 -7513.7889 -7594.7777 -7594.7777 313.43488 313.43488 24022.868 24022.868 1371.6258 1371.6258 Loop time of 20.9123 on 1 procs for 1000 steps with 2000 atoms Performance: 4.132 ns/day, 5.809 hours/ns, 47.819 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.668 | 20.668 | 20.668 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075154 | 0.075154 | 0.075154 | 0.0 | 0.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15277 | 0.15277 | 0.15277 | 0.0 | 0.73 Other | | 0.01671 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631680 ave 631680 max 631680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631680 Ave neighs/atom = 315.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893223836413, Press = 0.338188833937664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -7513.7889 -7513.7889 -7594.7777 -7594.7777 313.43488 313.43488 24022.868 24022.868 1371.6258 1371.6258 149000 -7510.6564 -7510.6564 -7592.5567 -7592.5567 316.96264 316.96264 24107.013 24107.013 -4959.0508 -4959.0508 Loop time of 17.4844 on 1 procs for 1000 steps with 2000 atoms Performance: 4.942 ns/day, 4.857 hours/ns, 57.194 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.292 | 17.292 | 17.292 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056624 | 0.056624 | 0.056624 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11946 | 0.11946 | 0.11946 | 0.0 | 0.68 Other | | 0.01625 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632678 ave 632678 max 632678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632678 Ave neighs/atom = 316.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.897881656843, Press = 0.120439162282554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -7510.6564 -7510.6564 -7592.5567 -7592.5567 316.96264 316.96264 24107.013 24107.013 -4959.0508 -4959.0508 150000 -7512.9387 -7512.9387 -7595.1132 -7595.1132 318.02404 318.02404 24025.885 24025.885 1022.272 1022.272 Loop time of 20.9202 on 1 procs for 1000 steps with 2000 atoms Performance: 4.130 ns/day, 5.811 hours/ns, 47.801 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.683 | 20.683 | 20.683 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05822 | 0.05822 | 0.05822 | 0.0 | 0.28 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1624 | 0.1624 | 0.1624 | 0.0 | 0.78 Other | | 0.01696 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630178 ave 630178 max 630178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630178 Ave neighs/atom = 315.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.889935483961, Press = -0.539967601675943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -7512.9387 -7512.9387 -7595.1132 -7595.1132 318.02404 318.02404 24025.885 24025.885 1022.272 1022.272 151000 -7512.8172 -7512.8172 -7593.3259 -7593.3259 311.5769 311.5769 24021.98 24021.98 1609.5037 1609.5037 Loop time of 19.2663 on 1 procs for 1000 steps with 2000 atoms Performance: 4.485 ns/day, 5.352 hours/ns, 51.904 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.012 | 19.012 | 19.012 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062894 | 0.062894 | 0.062894 | 0.0 | 0.33 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14351 | 0.14351 | 0.14351 | 0.0 | 0.74 Other | | 0.04806 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632994 ave 632994 max 632994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632994 Ave neighs/atom = 316.497 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.877674894793, Press = 0.497973415085498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -7512.8172 -7512.8172 -7593.3259 -7593.3259 311.5769 311.5769 24021.98 24021.98 1609.5037 1609.5037 152000 -7509.8589 -7509.8589 -7592.049 -7592.049 318.08441 318.08441 24071.577 24071.577 -1964.2947 -1964.2947 Loop time of 17.043 on 1 procs for 1000 steps with 2000 atoms Performance: 5.070 ns/day, 4.734 hours/ns, 58.675 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.845 | 16.845 | 16.845 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057962 | 0.057962 | 0.057962 | 0.0 | 0.34 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12232 | 0.12232 | 0.12232 | 0.0 | 0.72 Other | | 0.01717 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633182 ave 633182 max 633182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633182 Ave neighs/atom = 316.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.88167779084, Press = 0.00278778727556055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -7509.8589 -7509.8589 -7592.049 -7592.049 318.08441 318.08441 24071.577 24071.577 -1964.2947 -1964.2947 153000 -7514.5422 -7514.5422 -7595.0079 -7595.0079 311.41073 311.41073 24018.231 24018.231 1608.4245 1608.4245 Loop time of 19.4142 on 1 procs for 1000 steps with 2000 atoms Performance: 4.450 ns/day, 5.393 hours/ns, 51.509 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.2 | 19.2 | 19.2 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072029 | 0.072029 | 0.072029 | 0.0 | 0.37 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12386 | 0.12386 | 0.12386 | 0.0 | 0.64 Other | | 0.01815 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630700 ave 630700 max 630700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630700 Ave neighs/atom = 315.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893242605899, Press = -0.278743628939786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -7514.5422 -7514.5422 -7595.0079 -7595.0079 311.41073 311.41073 24018.231 24018.231 1608.4245 1608.4245 154000 -7513.5223 -7513.5223 -7595.3728 -7595.3728 316.76957 316.76957 24032.131 24032.131 461.74089 461.74089 Loop time of 21.8193 on 1 procs for 1000 steps with 2000 atoms Performance: 3.960 ns/day, 6.061 hours/ns, 45.831 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.624 | 21.624 | 21.624 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057262 | 0.057262 | 0.057262 | 0.0 | 0.26 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12111 | 0.12111 | 0.12111 | 0.0 | 0.56 Other | | 0.01659 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633146 ave 633146 max 633146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633146 Ave neighs/atom = 316.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899267097563, Press = 0.592205470772625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -7513.5223 -7513.5223 -7595.3728 -7595.3728 316.76957 316.76957 24032.131 24032.131 461.74089 461.74089 155000 -7511.4228 -7511.4228 -7592.2718 -7592.2718 312.8938 312.8938 24105.693 24105.693 -4681.1469 -4681.1469 Loop time of 18.6544 on 1 procs for 1000 steps with 2000 atoms Performance: 4.632 ns/day, 5.182 hours/ns, 53.607 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.407 | 18.407 | 18.407 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08289 | 0.08289 | 0.08289 | 0.0 | 0.44 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.14768 | 0.14768 | 0.14768 | 0.0 | 0.79 Other | | 0.01661 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632594 ave 632594 max 632594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632594 Ave neighs/atom = 316.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.895197617429, Press = -0.254160045327199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -7511.4228 -7511.4228 -7592.2718 -7592.2718 312.8938 312.8938 24105.693 24105.693 -4681.1469 -4681.1469 156000 -7515.3102 -7515.3102 -7597.7728 -7597.7728 319.1388 319.1388 24000.23 24000.23 2718.2848 2718.2848 Loop time of 19.4686 on 1 procs for 1000 steps with 2000 atoms Performance: 4.438 ns/day, 5.408 hours/ns, 51.365 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.245 | 19.245 | 19.245 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058254 | 0.058254 | 0.058254 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.13579 | 0.13579 | 0.13579 | 0.0 | 0.70 Other | | 0.02995 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 628868 ave 628868 max 628868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628868 Ave neighs/atom = 314.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893770017303, Press = -0.216883267535804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -7515.3102 -7515.3102 -7597.7728 -7597.7728 319.1388 319.1388 24000.23 24000.23 2718.2848 2718.2848 157000 -7513.3373 -7513.3373 -7593.2521 -7593.2521 309.27826 309.27826 24047.655 24047.655 -366.42362 -366.42362 Loop time of 22.2393 on 1 procs for 1000 steps with 2000 atoms Performance: 3.885 ns/day, 6.178 hours/ns, 44.966 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.974 | 21.974 | 21.974 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10174 | 0.10174 | 0.10174 | 0.0 | 0.46 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.14647 | 0.14647 | 0.14647 | 0.0 | 0.66 Other | | 0.0166 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633522 ave 633522 max 633522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633522 Ave neighs/atom = 316.761 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.901193559245, Press = 0.355701388214469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -7513.3373 -7513.3373 -7593.2521 -7593.2521 309.27826 309.27826 24047.655 24047.655 -366.42362 -366.42362 158000 -7512.312 -7512.312 -7592.8572 -7592.8572 311.71815 311.71815 24056.823 24056.823 -896.51904 -896.51904 Loop time of 17.9713 on 1 procs for 1000 steps with 2000 atoms Performance: 4.808 ns/day, 4.992 hours/ns, 55.644 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.761 | 17.761 | 17.761 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070182 | 0.070182 | 0.070182 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.67 Other | | 0.01963 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631494 ave 631494 max 631494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631494 Ave neighs/atom = 315.747 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902632544681, Press = -0.0471167585556917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -7512.312 -7512.312 -7592.8572 -7592.8572 311.71815 311.71815 24056.823 24056.823 -896.51904 -896.51904 159000 -7514.1068 -7514.1068 -7594.898 -7594.898 312.67035 312.67035 24022.52 24022.52 1288.3743 1288.3743 Loop time of 19.798 on 1 procs for 1000 steps with 2000 atoms Performance: 4.364 ns/day, 5.499 hours/ns, 50.510 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.525 | 19.525 | 19.525 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08369 | 0.08369 | 0.08369 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16604 | 0.16604 | 0.16604 | 0.0 | 0.84 Other | | 0.02337 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630614 ave 630614 max 630614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630614 Ave neighs/atom = 315.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.91772986507, Press = -0.0445088050886124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -7514.1068 -7514.1068 -7594.898 -7594.898 312.67035 312.67035 24022.52 24022.52 1288.3743 1288.3743 160000 -7511.2564 -7511.2564 -7594.4614 -7594.4614 322.012 322.012 24039.616 24039.616 271.47515 271.47515 Loop time of 19.6436 on 1 procs for 1000 steps with 2000 atoms Performance: 4.398 ns/day, 5.457 hours/ns, 50.907 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.404 | 19.404 | 19.404 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075515 | 0.075515 | 0.075515 | 0.0 | 0.38 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.75 Other | | 0.01679 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633116 ave 633116 max 633116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633116 Ave neighs/atom = 316.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.917541858094, Press = 0.551166177499748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -7511.2564 -7511.2564 -7594.4614 -7594.4614 322.012 322.012 24039.616 24039.616 271.47515 271.47515 161000 -7511.9132 -7511.9132 -7592.9183 -7592.9183 313.49808 313.49808 24083.016 24083.016 -3189.9813 -3189.9813 Loop time of 19.0376 on 1 procs for 1000 steps with 2000 atoms Performance: 4.538 ns/day, 5.288 hours/ns, 52.528 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.829 | 18.829 | 18.829 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057559 | 0.057559 | 0.057559 | 0.0 | 0.30 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.13423 | 0.13423 | 0.13423 | 0.0 | 0.71 Other | | 0.01643 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631328 ave 631328 max 631328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631328 Ave neighs/atom = 315.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.92247854201, Press = -0.0901309959633497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -7511.9132 -7511.9132 -7592.9183 -7592.9183 313.49808 313.49808 24083.016 24083.016 -3189.9813 -3189.9813 162000 -7512.4372 -7512.4372 -7593.7402 -7593.7402 314.65099 314.65099 24008.994 24008.994 2622.6836 2622.6836 Loop time of 18.1009 on 1 procs for 1000 steps with 2000 atoms Performance: 4.773 ns/day, 5.028 hours/ns, 55.246 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.888 | 17.888 | 17.888 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05735 | 0.05735 | 0.05735 | 0.0 | 0.32 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1386 | 0.1386 | 0.1386 | 0.0 | 0.77 Other | | 0.01664 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631030 ave 631030 max 631030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631030 Ave neighs/atom = 315.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.934433005558, Press = -0.26520757234055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -7512.4372 -7512.4372 -7593.7402 -7593.7402 314.65099 314.65099 24008.994 24008.994 2622.6836 2622.6836 163000 -7516.012 -7516.012 -7597.0568 -7597.0568 313.65206 313.65206 24031.074 24031.074 178.31949 178.31949 Loop time of 19.595 on 1 procs for 1000 steps with 2000 atoms Performance: 4.409 ns/day, 5.443 hours/ns, 51.034 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.356 | 19.356 | 19.356 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056961 | 0.056961 | 0.056961 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16502 | 0.16502 | 0.16502 | 0.0 | 0.84 Other | | 0.01667 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633112 ave 633112 max 633112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633112 Ave neighs/atom = 316.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.934024434821, Press = 0.465384050401486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -7516.012 -7516.012 -7597.0568 -7597.0568 313.65206 313.65206 24031.074 24031.074 178.31949 178.31949 164000 -7511.1135 -7511.1135 -7594.4455 -7594.4455 322.5034 322.5034 24061.386 24061.386 -1699.9336 -1699.9336 Loop time of 18.2816 on 1 procs for 1000 steps with 2000 atoms Performance: 4.726 ns/day, 5.078 hours/ns, 54.700 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.075 | 18.075 | 18.075 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056269 | 0.056269 | 0.056269 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13441 | 0.13441 | 0.13441 | 0.0 | 0.74 Other | | 0.01633 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632874 ave 632874 max 632874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632874 Ave neighs/atom = 316.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.947263558656, Press = -0.00591734795206629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -7511.1135 -7511.1135 -7594.4455 -7594.4455 322.5034 322.5034 24061.386 24061.386 -1699.9336 -1699.9336 165000 -7514.5608 -7514.5608 -7595.8645 -7595.8645 314.65378 314.65378 24025.468 24025.468 978.29893 978.29893 Loop time of 19.4072 on 1 procs for 1000 steps with 2000 atoms Performance: 4.452 ns/day, 5.391 hours/ns, 51.527 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.209 | 19.209 | 19.209 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058189 | 0.058189 | 0.058189 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12364 | 0.12364 | 0.12364 | 0.0 | 0.64 Other | | 0.01675 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632086 ave 632086 max 632086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632086 Ave neighs/atom = 316.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.946290888055, Press = -0.00509184747596386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -7514.5608 -7514.5608 -7595.8645 -7595.8645 314.65378 314.65378 24025.468 24025.468 978.29893 978.29893 166000 -7511.1899 -7511.1899 -7594.0441 -7594.0441 320.65454 320.65454 24050.175 24050.175 -718.13484 -718.13484 Loop time of 20.4796 on 1 procs for 1000 steps with 2000 atoms Performance: 4.219 ns/day, 5.689 hours/ns, 48.829 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.266 | 20.266 | 20.266 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059311 | 0.059311 | 0.059311 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.13568 | 0.13568 | 0.13568 | 0.0 | 0.66 Other | | 0.01865 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632318 ave 632318 max 632318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632318 Ave neighs/atom = 316.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.938128865703, Press = 0.333493682812223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -7511.1899 -7511.1899 -7594.0441 -7594.0441 320.65454 320.65454 24050.175 24050.175 -718.13484 -718.13484 167000 -7514.0476 -7514.0476 -7593.2348 -7593.2348 306.46258 306.46258 24079.896 24079.896 -3167.7837 -3167.7837 Loop time of 16.5445 on 1 procs for 1000 steps with 2000 atoms Performance: 5.222 ns/day, 4.596 hours/ns, 60.443 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.351 | 16.351 | 16.351 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056949 | 0.056949 | 0.056949 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12034 | 0.12034 | 0.12034 | 0.0 | 0.73 Other | | 0.01663 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632238 ave 632238 max 632238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632238 Ave neighs/atom = 316.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.945764319878, Press = -0.218429273343762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -7514.0476 -7514.0476 -7593.2348 -7593.2348 306.46258 306.46258 24079.896 24079.896 -3167.7837 -3167.7837 168000 -7510.3045 -7510.3045 -7592.4198 -7592.4198 317.795 317.795 24000.201 24000.201 3595.8852 3595.8852 Loop time of 19.6172 on 1 procs for 1000 steps with 2000 atoms Performance: 4.404 ns/day, 5.449 hours/ns, 50.976 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.393 | 19.393 | 19.393 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057822 | 0.057822 | 0.057822 | 0.0 | 0.29 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.1495 | 0.1495 | 0.1495 | 0.0 | 0.76 Other | | 0.01689 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631516 ave 631516 max 631516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631516 Ave neighs/atom = 315.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 24039.3378507232 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0