# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.850997865200043*${_u_distance} variable latticeconst_converted equal 2.850997865200043*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85099786520004 Lattice spacing in x,y,z = 2.8509979 2.8509979 2.8509979 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.509979 28.509979 28.509979) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.4489947895 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4489947895/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4489947895/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4489947895/(1*1*${_u_distance}) variable V0_metal equal 23173.4489947895/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.4489947895*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.4489947895 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8484.2518 -8484.2518 -8559.9991 -8559.9991 293.15 293.15 23173.449 23173.449 3491.3772 3491.3772 1000 -8414.8061 -8414.8061 -8492.7091 -8492.7091 301.49266 301.49266 23458.906 23458.906 555.2828 555.2828 Loop time of 46.771 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.992 hours/ns, 21.381 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.584 | 46.584 | 46.584 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056859 | 0.056859 | 0.056859 | 0.0 | 0.12 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.11881 | 0.11881 | 0.11881 | 0.0 | 0.25 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8414.8061 -8414.8061 -8492.7091 -8492.7091 301.49266 301.49266 23458.906 23458.906 555.2828 555.2828 2000 -8409.3479 -8409.3479 -8485.1555 -8485.1555 293.38336 293.38336 23498.237 23498.237 -473.43825 -473.43825 Loop time of 42.1408 on 1 procs for 1000 steps with 2000 atoms Performance: 2.050 ns/day, 11.706 hours/ns, 23.730 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.929 | 41.929 | 41.929 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025992 | 0.025992 | 0.025992 | 0.0 | 0.06 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.15478 | 0.15478 | 0.15478 | 0.0 | 0.37 Other | | 0.03083 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216424.0 ave 216424 max 216424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216424 Ave neighs/atom = 108.21200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8409.3479 -8409.3479 -8485.1555 -8485.1555 293.38336 293.38336 23498.237 23498.237 -473.43825 -473.43825 3000 -8415.3215 -8415.3215 -8488.9348 -8488.9348 284.89111 284.89111 23483.572 23483.572 -409.65189 -409.65189 Loop time of 51.3049 on 1 procs for 1000 steps with 2000 atoms Performance: 1.684 ns/day, 14.251 hours/ns, 19.491 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.003 | 51.003 | 51.003 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07609 | 0.07609 | 0.07609 | 0.0 | 0.15 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.18448 | 0.18448 | 0.18448 | 0.0 | 0.36 Other | | 0.04092 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215206.0 ave 215206 max 215206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215206 Ave neighs/atom = 107.60300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8415.3215 -8415.3215 -8488.9348 -8488.9348 284.89111 284.89111 23483.572 23483.572 -409.65189 -409.65189 4000 -8410.6479 -8410.6479 -8485.8524 -8485.8524 291.04903 291.04903 23471.51 23471.51 1513.8834 1513.8834 Loop time of 49.2826 on 1 procs for 1000 steps with 2000 atoms Performance: 1.753 ns/day, 13.690 hours/ns, 20.291 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.038 | 49.038 | 49.038 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086081 | 0.086081 | 0.086081 | 0.0 | 0.17 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.12777 | 0.12777 | 0.12777 | 0.0 | 0.26 Other | | 0.03096 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215758.0 ave 215758 max 215758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215758 Ave neighs/atom = 107.87900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8410.6479 -8410.6479 -8485.8524 -8485.8524 291.04903 291.04903 23471.51 23471.51 1513.8834 1513.8834 5000 -8412.6457 -8412.6457 -8486.7817 -8486.7817 286.91381 286.91381 23475.513 23475.513 958.37021 958.37021 Loop time of 44.7905 on 1 procs for 1000 steps with 2000 atoms Performance: 1.929 ns/day, 12.442 hours/ns, 22.326 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.546 | 44.546 | 44.546 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059114 | 0.059114 | 0.059114 | 0.0 | 0.13 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.13443 | 0.13443 | 0.13443 | 0.0 | 0.30 Other | | 0.05098 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215638.0 ave 215638 max 215638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215638 Ave neighs/atom = 107.81900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 287.907621343, Press = 896.428235165219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8412.6457 -8412.6457 -8486.7817 -8486.7817 286.91381 286.91381 23475.513 23475.513 958.37021 958.37021 6000 -8416.3003 -8416.3003 -8489.0959 -8489.0959 281.72655 281.72655 23513.75 23513.75 -2847.7341 -2847.7341 Loop time of 46.7643 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.990 hours/ns, 21.384 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.538 | 46.538 | 46.538 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046015 | 0.046015 | 0.046015 | 0.0 | 0.10 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.14892 | 0.14892 | 0.14892 | 0.0 | 0.32 Other | | 0.03088 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215902.0 ave 215902 max 215902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215902 Ave neighs/atom = 107.95100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.899094603765, Press = 58.300074793975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8416.3003 -8416.3003 -8489.0959 -8489.0959 281.72655 281.72655 23513.75 23513.75 -2847.7341 -2847.7341 7000 -8411.1738 -8411.1738 -8485.2779 -8485.2779 286.79043 286.79043 23513.957 23513.957 -1341.7611 -1341.7611 Loop time of 44.7629 on 1 procs for 1000 steps with 2000 atoms Performance: 1.930 ns/day, 12.434 hours/ns, 22.340 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.575 | 44.575 | 44.575 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026074 | 0.026074 | 0.026074 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.15053 | 0.15053 | 0.15053 | 0.0 | 0.34 Other | | 0.01088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215392.0 ave 215392 max 215392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215392 Ave neighs/atom = 107.69600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.387908812704, Press = -15.1733440953913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8411.1738 -8411.1738 -8485.2779 -8485.2779 286.79043 286.79043 23513.957 23513.957 -1341.7611 -1341.7611 8000 -8411.5122 -8411.5122 -8487.0601 -8487.0601 292.37827 292.37827 23472.615 23472.615 1065.9906 1065.9906 Loop time of 43.0682 on 1 procs for 1000 steps with 2000 atoms Performance: 2.006 ns/day, 11.963 hours/ns, 23.219 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.842 | 42.842 | 42.842 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086247 | 0.086247 | 0.086247 | 0.0 | 0.20 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.10939 | 0.10939 | 0.10939 | 0.0 | 0.25 Other | | 0.03086 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215534.0 ave 215534 max 215534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215534 Ave neighs/atom = 107.76700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.382512216974, Press = -6.12282455663489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8411.5122 -8411.5122 -8487.0601 -8487.0601 292.37827 292.37827 23472.615 23472.615 1065.9906 1065.9906 9000 -8410.8651 -8410.8651 -8488.8234 -8488.8234 301.70655 301.70655 23470.957 23470.957 1012.4286 1012.4286 Loop time of 43.8278 on 1 procs for 1000 steps with 2000 atoms Performance: 1.971 ns/day, 12.174 hours/ns, 22.817 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.661 | 43.661 | 43.661 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046152 | 0.046152 | 0.046152 | 0.0 | 0.11 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.10931 | 0.10931 | 0.10931 | 0.0 | 0.25 Other | | 0.01086 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216058.0 ave 216058 max 216058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216058 Ave neighs/atom = 108.02900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.650789351768, Press = 3.38277465417524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8410.8651 -8410.8651 -8488.8234 -8488.8234 301.70655 301.70655 23470.957 23470.957 1012.4286 1012.4286 10000 -8410.549 -8410.549 -8486.2526 -8486.2526 292.98092 292.98092 23471.843 23471.843 1616.7559 1616.7559 Loop time of 43.2736 on 1 procs for 1000 steps with 2000 atoms Performance: 1.997 ns/day, 12.020 hours/ns, 23.109 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.087 | 43.087 | 43.087 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046033 | 0.046033 | 0.046033 | 0.0 | 0.11 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.12948 | 0.12948 | 0.12948 | 0.0 | 0.30 Other | | 0.01095 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216372.0 ave 216372 max 216372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216372 Ave neighs/atom = 108.18600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.82033314051, Press = 4.21489775912942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8410.549 -8410.549 -8486.2526 -8486.2526 292.98092 292.98092 23471.843 23471.843 1616.7559 1616.7559 11000 -8412.641 -8412.641 -8488.7158 -8488.7158 294.41731 294.41731 23454.719 23454.719 2040.9208 2040.9208 Loop time of 46.1556 on 1 procs for 1000 steps with 2000 atoms Performance: 1.872 ns/day, 12.821 hours/ns, 21.666 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.988 | 45.988 | 45.988 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066275 | 0.066275 | 0.066275 | 0.0 | 0.14 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.09012 | 0.09012 | 0.09012 | 0.0 | 0.20 Other | | 0.01087 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216204.0 ave 216204 max 216204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216204 Ave neighs/atom = 108.10200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.421762191002, Press = 7.33102953789308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8412.641 -8412.641 -8488.7158 -8488.7158 294.41731 294.41731 23454.719 23454.719 2040.9208 2040.9208 12000 -8409.2079 -8409.2079 -8487.1749 -8487.1749 301.74058 301.74058 23472.748 23472.748 1223.9169 1223.9169 Loop time of 43.3451 on 1 procs for 1000 steps with 2000 atoms Performance: 1.993 ns/day, 12.040 hours/ns, 23.071 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.098 | 43.098 | 43.098 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046117 | 0.046117 | 0.046117 | 0.0 | 0.11 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.18975 | 0.18975 | 0.18975 | 0.0 | 0.44 Other | | 0.01081 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216124.0 ave 216124 max 216124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216124 Ave neighs/atom = 108.06200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.41131275691, Press = 15.6605427216825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8409.2079 -8409.2079 -8487.1749 -8487.1749 301.74058 301.74058 23472.748 23472.748 1223.9169 1223.9169 13000 -8412.8861 -8412.8861 -8488.5521 -8488.5521 292.83508 292.83508 23516.919 23516.919 -2584.6711 -2584.6711 Loop time of 40.913 on 1 procs for 1000 steps with 2000 atoms Performance: 2.112 ns/day, 11.365 hours/ns, 24.442 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.746 | 40.746 | 40.746 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046165 | 0.046165 | 0.046165 | 0.0 | 0.11 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.10949 | 0.10949 | 0.10949 | 0.0 | 0.27 Other | | 0.01085 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215966.0 ave 215966 max 215966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215966 Ave neighs/atom = 107.98300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.546410600275, Press = 10.7583319084046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8412.8861 -8412.8861 -8488.5521 -8488.5521 292.83508 292.83508 23516.919 23516.919 -2584.6711 -2584.6711 14000 -8410.9578 -8410.9578 -8486.7587 -8486.7587 293.35731 293.35731 23515.012 23515.012 -1888.9155 -1888.9155 Loop time of 38.5049 on 1 procs for 1000 steps with 2000 atoms Performance: 2.244 ns/day, 10.696 hours/ns, 25.971 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.358 | 38.358 | 38.358 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025976 | 0.025976 | 0.025976 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10961 | 0.10961 | 0.10961 | 0.0 | 0.28 Other | | 0.01115 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215536.0 ave 215536 max 215536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215536 Ave neighs/atom = 107.76800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.657279619861, Press = 0.918556791333441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8410.9578 -8410.9578 -8486.7587 -8486.7587 293.35731 293.35731 23515.012 23515.012 -1888.9155 -1888.9155 15000 -8414.2839 -8414.2839 -8489.4727 -8489.4727 290.98867 290.98867 23481.173 23481.173 -123.55224 -123.55224 Loop time of 39.4739 on 1 procs for 1000 steps with 2000 atoms Performance: 2.189 ns/day, 10.965 hours/ns, 25.333 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.264 | 39.264 | 39.264 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046129 | 0.046129 | 0.046129 | 0.0 | 0.12 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.15271 | 0.15271 | 0.15271 | 0.0 | 0.39 Other | | 0.01088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215390.0 ave 215390 max 215390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215390 Ave neighs/atom = 107.69500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.581667483436, Press = -0.226499301033647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8414.2839 -8414.2839 -8489.4727 -8489.4727 290.98867 290.98867 23481.173 23481.173 -123.55224 -123.55224 16000 -8410.3462 -8410.3462 -8486.0766 -8486.0766 293.08421 293.08421 23471.956 23471.956 1425.3068 1425.3068 Loop time of 40.4692 on 1 procs for 1000 steps with 2000 atoms Performance: 2.135 ns/day, 11.241 hours/ns, 24.710 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.303 | 40.303 | 40.303 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026031 | 0.026031 | 0.026031 | 0.0 | 0.06 Output | 4.81e-05 | 4.81e-05 | 4.81e-05 | 0.0 | 0.00 Modify | 0.12961 | 0.12961 | 0.12961 | 0.0 | 0.32 Other | | 0.011 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216104.0 ave 216104 max 216104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216104 Ave neighs/atom = 108.05200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.390672636373, Press = 2.18112280799958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8410.3462 -8410.3462 -8486.0766 -8486.0766 293.08421 293.08421 23471.956 23471.956 1425.3068 1425.3068 17000 -8408.2702 -8408.2702 -8487.3716 -8487.3716 306.13051 306.13051 23484.64 23484.64 345.96649 345.96649 Loop time of 42.3488 on 1 procs for 1000 steps with 2000 atoms Performance: 2.040 ns/day, 11.764 hours/ns, 23.613 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.161 | 42.161 | 42.161 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046283 | 0.046283 | 0.046283 | 0.0 | 0.11 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.1302 | 0.1302 | 0.1302 | 0.0 | 0.31 Other | | 0.01096 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215878.0 ave 215878 max 215878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215878 Ave neighs/atom = 107.93900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.400934389575, Press = 4.50034679468839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8408.2702 -8408.2702 -8487.3716 -8487.3716 306.13051 306.13051 23484.64 23484.64 345.96649 345.96649 18000 -8413.0859 -8413.0859 -8486.7476 -8486.7476 285.07836 285.07836 23490.168 23490.168 -244.22852 -244.22852 Loop time of 39.6033 on 1 procs for 1000 steps with 2000 atoms Performance: 2.182 ns/day, 11.001 hours/ns, 25.250 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.416 | 39.416 | 39.416 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026307 | 0.026307 | 0.026307 | 0.0 | 0.07 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.1494 | 0.1494 | 0.1494 | 0.0 | 0.38 Other | | 0.01116 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215942.0 ave 215942 max 215942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215942 Ave neighs/atom = 107.97100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.572451704919, Press = 7.34462491617499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8413.0859 -8413.0859 -8486.7476 -8486.7476 285.07836 285.07836 23490.168 23490.168 -244.22852 -244.22852 19000 -8409.5007 -8409.5007 -8486.4074 -8486.4074 297.63687 297.63687 23531.08 23531.08 -3165.9996 -3165.9996 Loop time of 40.8314 on 1 procs for 1000 steps with 2000 atoms Performance: 2.116 ns/day, 11.342 hours/ns, 24.491 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.608 | 40.608 | 40.608 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046135 | 0.046135 | 0.046135 | 0.0 | 0.11 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.166 | 0.166 | 0.166 | 0.0 | 0.41 Other | | 0.0112 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215626.0 ave 215626 max 215626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215626 Ave neighs/atom = 107.81300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.64788128379, Press = 1.64032041877972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8409.5007 -8409.5007 -8486.4074 -8486.4074 297.63687 297.63687 23531.08 23531.08 -3165.9996 -3165.9996 20000 -8414.16 -8414.16 -8488.2666 -8488.2666 286.8005 286.8005 23491.468 23491.468 -871.11798 -871.11798 Loop time of 39.5073 on 1 procs for 1000 steps with 2000 atoms Performance: 2.187 ns/day, 10.974 hours/ns, 25.312 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.379 | 39.379 | 39.379 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02682 | 0.02682 | 0.02682 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090321 | 0.090321 | 0.090321 | 0.0 | 0.23 Other | | 0.01112 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214874.0 ave 214874 max 214874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214874 Ave neighs/atom = 107.43700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.684148163865, Press = -1.77134328439557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8414.16 -8414.16 -8488.2666 -8488.2666 286.8005 286.8005 23491.468 23491.468 -871.11798 -871.11798 21000 -8411.9949 -8411.9949 -8488.0398 -8488.0398 294.30151 294.30151 23469.619 23469.619 1028.2323 1028.2323 Loop time of 40.7644 on 1 procs for 1000 steps with 2000 atoms Performance: 2.119 ns/day, 11.323 hours/ns, 24.531 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.598 | 40.598 | 40.598 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026194 | 0.026194 | 0.026194 | 0.0 | 0.06 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.12957 | 0.12957 | 0.12957 | 0.0 | 0.32 Other | | 0.01085 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215594.0 ave 215594 max 215594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215594 Ave neighs/atom = 107.79700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.822653077856, Press = 0.29576389529413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8411.9949 -8411.9949 -8488.0398 -8488.0398 294.30151 294.30151 23469.619 23469.619 1028.2323 1028.2323 22000 -8410.7063 -8410.7063 -8486.4066 -8486.4066 292.96799 292.96799 23468.226 23468.226 1564.6544 1564.6544 Loop time of 40.4685 on 1 procs for 1000 steps with 2000 atoms Performance: 2.135 ns/day, 11.241 hours/ns, 24.711 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.275 | 40.275 | 40.275 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046491 | 0.046491 | 0.046491 | 0.0 | 0.11 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.13597 | 0.13597 | 0.13597 | 0.0 | 0.34 Other | | 0.01088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215968.0 ave 215968 max 215968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215968 Ave neighs/atom = 107.98400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.839069633982, Press = 3.30691509654036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8410.7063 -8410.7063 -8486.4066 -8486.4066 292.96799 292.96799 23468.226 23468.226 1564.6544 1564.6544 23000 -8414.0551 -8414.0551 -8490.3778 -8490.3778 295.37687 295.37687 23484.089 23484.089 -475.8057 -475.8057 Loop time of 40.314 on 1 procs for 1000 steps with 2000 atoms Performance: 2.143 ns/day, 11.198 hours/ns, 24.805 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.126 | 40.126 | 40.126 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02609 | 0.02609 | 0.02609 | 0.0 | 0.06 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.37 Other | | 0.01087 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216030.0 ave 216030 max 216030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216030 Ave neighs/atom = 108.01500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.948465119422, Press = 3.03464398642963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8414.0551 -8414.0551 -8490.3778 -8490.3778 295.37687 295.37687 23484.089 23484.089 -475.8057 -475.8057 24000 -8409.6411 -8409.6411 -8485.4941 -8485.4941 293.55921 293.55921 23501.974 23501.974 -657.56516 -657.56516 Loop time of 41.2283 on 1 procs for 1000 steps with 2000 atoms Performance: 2.096 ns/day, 11.452 hours/ns, 24.255 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.98 | 40.98 | 40.98 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026879 | 0.026879 | 0.026879 | 0.0 | 0.07 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.19048 | 0.19048 | 0.19048 | 0.0 | 0.46 Other | | 0.03105 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216146.0 ave 216146 max 216146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216146 Ave neighs/atom = 108.07300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.952046437299, Press = 1.36499143409519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8409.6411 -8409.6411 -8485.4941 -8485.4941 293.55921 293.55921 23501.974 23501.974 -657.56516 -657.56516 25000 -8412.8577 -8412.8577 -8489.224 -8489.224 295.5456 295.5456 23491.385 23491.385 -645.03101 -645.03101 Loop time of 39.9536 on 1 procs for 1000 steps with 2000 atoms Performance: 2.163 ns/day, 11.098 hours/ns, 25.029 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.807 | 39.807 | 39.807 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026091 | 0.026091 | 0.026091 | 0.0 | 0.07 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.10961 | 0.10961 | 0.10961 | 0.0 | 0.27 Other | | 0.01089 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215550.0 ave 215550 max 215550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215550 Ave neighs/atom = 107.77500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.925844563196, Press = 0.212449890631554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8412.8577 -8412.8577 -8489.224 -8489.224 295.5456 295.5456 23491.385 23491.385 -645.03101 -645.03101 26000 -8411.1766 -8411.1766 -8486.8246 -8486.8246 292.7656 292.7656 23484.459 23484.459 396.67047 396.67047 Loop time of 38.9705 on 1 procs for 1000 steps with 2000 atoms Performance: 2.217 ns/day, 10.825 hours/ns, 25.660 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.814 | 38.814 | 38.814 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026974 | 0.026974 | 0.026974 | 0.0 | 0.07 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11888 | 0.11888 | 0.11888 | 0.0 | 0.31 Other | | 0.01099 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216018.0 ave 216018 max 216018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216018 Ave neighs/atom = 108.00900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.830624288223, Press = 0.835492021145248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8411.1766 -8411.1766 -8486.8246 -8486.8246 292.7656 292.7656 23484.459 23484.459 396.67047 396.67047 27000 -8417.9149 -8417.9149 -8491.3129 -8491.3129 284.05781 284.05781 23461.357 23461.357 696.89735 696.89735 Loop time of 37.9682 on 1 procs for 1000 steps with 2000 atoms Performance: 2.276 ns/day, 10.547 hours/ns, 26.338 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.799 | 37.799 | 37.799 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026252 | 0.026252 | 0.026252 | 0.0 | 0.07 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.13193 | 0.13193 | 0.13193 | 0.0 | 0.35 Other | | 0.01082 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215918.0 ave 215918 max 215918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215918 Ave neighs/atom = 107.95900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.717913531117, Press = 0.480718750902058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8417.9149 -8417.9149 -8491.3129 -8491.3129 284.05781 284.05781 23461.357 23461.357 696.89735 696.89735 28000 -8411.3286 -8411.3286 -8488.5483 -8488.5483 298.84842 298.84842 23471.87 23471.87 1038.4518 1038.4518 Loop time of 39.6042 on 1 procs for 1000 steps with 2000 atoms Performance: 2.182 ns/day, 11.001 hours/ns, 25.250 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.437 | 39.437 | 39.437 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026352 | 0.026352 | 0.026352 | 0.0 | 0.07 Output | 2.11e-05 | 2.11e-05 | 2.11e-05 | 0.0 | 0.00 Modify | 0.10945 | 0.10945 | 0.10945 | 0.0 | 0.28 Other | | 0.0309 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216254.0 ave 216254 max 216254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216254 Ave neighs/atom = 108.12700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.612110437275, Press = 2.32656238677669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8411.3286 -8411.3286 -8488.5483 -8488.5483 298.84842 298.84842 23471.87 23471.87 1038.4518 1038.4518 29000 -8414.975 -8414.975 -8489.0865 -8489.0865 286.81928 286.81928 23487.572 23487.572 -636.87796 -636.87796 Loop time of 36.8465 on 1 procs for 1000 steps with 2000 atoms Performance: 2.345 ns/day, 10.235 hours/ns, 27.140 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.636 | 36.636 | 36.636 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04697 | 0.04697 | 0.04697 | 0.0 | 0.13 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.11278 | 0.11278 | 0.11278 | 0.0 | 0.31 Other | | 0.05106 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216252.0 ave 216252 max 216252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216252 Ave neighs/atom = 108.12600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.487716240789, Press = 3.05119383042829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8414.975 -8414.975 -8489.0865 -8489.0865 286.81928 286.81928 23487.572 23487.572 -636.87796 -636.87796 30000 -8409.5994 -8409.5994 -8485.7713 -8485.7713 294.79281 294.79281 23539.825 23539.825 -3649.6452 -3649.6452 Loop time of 35.8336 on 1 procs for 1000 steps with 2000 atoms Performance: 2.411 ns/day, 9.954 hours/ns, 27.907 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.704 | 35.704 | 35.704 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026294 | 0.026294 | 0.026294 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.092009 | 0.092009 | 0.092009 | 0.0 | 0.26 Other | | 0.01099 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215842.0 ave 215842 max 215842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215842 Ave neighs/atom = 107.92100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.477473933287, Press = 0.227713619501469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8409.5994 -8409.5994 -8485.7713 -8485.7713 294.79281 294.79281 23539.825 23539.825 -3649.6452 -3649.6452 31000 -8411.504 -8411.504 -8487.3106 -8487.3106 293.37944 293.37944 23508.217 23508.217 -1544.4497 -1544.4497 Loop time of 34.2436 on 1 procs for 1000 steps with 2000 atoms Performance: 2.523 ns/day, 9.512 hours/ns, 29.203 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.117 | 34.117 | 34.117 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026296 | 0.026296 | 0.026296 | 0.0 | 0.08 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.089802 | 0.089802 | 0.089802 | 0.0 | 0.26 Other | | 0.01094 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214862.0 ave 214862 max 214862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214862 Ave neighs/atom = 107.43100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.470903362672, Press = -1.63668089958578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8411.504 -8411.504 -8487.3106 -8487.3106 293.37944 293.37944 23508.217 23508.217 -1544.4497 -1544.4497 32000 -8413.2748 -8413.2748 -8488.0596 -8488.0596 289.42487 289.42487 23466.055 23466.055 1332.3092 1332.3092 Loop time of 31.7814 on 1 procs for 1000 steps with 2000 atoms Performance: 2.719 ns/day, 8.828 hours/ns, 31.465 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.653 | 31.653 | 31.653 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026243 | 0.026243 | 0.026243 | 0.0 | 0.08 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.091426 | 0.091426 | 0.091426 | 0.0 | 0.29 Other | | 0.01091 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215522.0 ave 215522 max 215522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215522 Ave neighs/atom = 107.76100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.452865238059, Press = 0.310402006493552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8413.2748 -8413.2748 -8488.0596 -8488.0596 289.42487 289.42487 23466.055 23466.055 1332.3092 1332.3092 33000 -8411.0505 -8411.0505 -8486.902 -8486.902 293.55309 293.55309 23481.065 23481.065 576.34161 576.34161 Loop time of 30.9079 on 1 procs for 1000 steps with 2000 atoms Performance: 2.795 ns/day, 8.586 hours/ns, 32.354 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.739 | 30.739 | 30.739 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026132 | 0.026132 | 0.026132 | 0.0 | 0.08 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.13182 | 0.13182 | 0.13182 | 0.0 | 0.43 Other | | 0.01099 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216042.0 ave 216042 max 216042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216042 Ave neighs/atom = 108.02100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.555329493597, Press = 1.63567346307085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8411.0505 -8411.0505 -8486.902 -8486.902 293.55309 293.55309 23481.065 23481.065 576.34161 576.34161 34000 -8410.2142 -8410.2142 -8487.3549 -8487.3549 298.54229 298.54229 23503.556 23503.556 -1066.9623 -1066.9623 Loop time of 32.6303 on 1 procs for 1000 steps with 2000 atoms Performance: 2.648 ns/day, 9.064 hours/ns, 30.646 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.463 | 32.463 | 32.463 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046117 | 0.046117 | 0.046117 | 0.0 | 0.14 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.11062 | 0.11062 | 0.11062 | 0.0 | 0.34 Other | | 0.01079 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215820.0 ave 215820 max 215820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215820 Ave neighs/atom = 107.91000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.573300865492, Press = 0.218578019681254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8410.2142 -8410.2142 -8487.3549 -8487.3549 298.54229 298.54229 23503.556 23503.556 -1066.9623 -1066.9623 35000 -8414.2604 -8414.2604 -8488.7103 -8488.7103 288.12868 288.12868 23481.72 23481.72 -25.690659 -25.690659 Loop time of 31.4225 on 1 procs for 1000 steps with 2000 atoms Performance: 2.750 ns/day, 8.728 hours/ns, 31.824 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.296 | 31.296 | 31.296 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026166 | 0.026166 | 0.026166 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089313 | 0.089313 | 0.089313 | 0.0 | 0.28 Other | | 0.01093 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215652.0 ave 215652 max 215652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215652 Ave neighs/atom = 107.82600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.639552470163, Press = -0.380260624801151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8414.2604 -8414.2604 -8488.7103 -8488.7103 288.12868 288.12868 23481.72 23481.72 -25.690659 -25.690659 36000 -8412.1386 -8412.1386 -8487.2641 -8487.2641 290.74351 290.74351 23462.512 23462.512 1796.6716 1796.6716 Loop time of 32.1954 on 1 procs for 1000 steps with 2000 atoms Performance: 2.684 ns/day, 8.943 hours/ns, 31.060 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.069 | 32.069 | 32.069 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025972 | 0.025972 | 0.025972 | 0.0 | 0.08 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.089876 | 0.089876 | 0.089876 | 0.0 | 0.28 Other | | 0.01083 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215850.0 ave 215850 max 215850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215850 Ave neighs/atom = 107.92500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.467269012631, Press = -0.328862175177573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8412.1386 -8412.1386 -8487.2641 -8487.2641 290.74351 290.74351 23462.512 23462.512 1796.6716 1796.6716 37000 -8413.7913 -8413.7913 -8489.8182 -8489.8182 294.23192 294.23192 23465.873 23465.873 1020.7813 1020.7813 Loop time of 31.4362 on 1 procs for 1000 steps with 2000 atoms Performance: 2.748 ns/day, 8.732 hours/ns, 31.810 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.287 | 31.287 | 31.287 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025966 | 0.025966 | 0.025966 | 0.0 | 0.08 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.11191 | 0.11191 | 0.11191 | 0.0 | 0.36 Other | | 0.01088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215800.0 ave 215800 max 215800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215800 Ave neighs/atom = 107.90000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.445208045595, Press = 1.69294490299235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8413.7913 -8413.7913 -8489.8182 -8489.8182 294.23192 294.23192 23465.873 23465.873 1020.7813 1020.7813 38000 -8412.0225 -8412.0225 -8486.5679 -8486.5679 288.49837 288.49837 23508.257 23508.257 -1556.7447 -1556.7447 Loop time of 32.9631 on 1 procs for 1000 steps with 2000 atoms Performance: 2.621 ns/day, 9.156 hours/ns, 30.337 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.815 | 32.815 | 32.815 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026151 | 0.026151 | 0.026151 | 0.0 | 0.08 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.11083 | 0.11083 | 0.11083 | 0.0 | 0.34 Other | | 0.01092 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216236.0 ave 216236 max 216236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216236 Ave neighs/atom = 108.11800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.416847985853, Press = 1.76614730144886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8412.0225 -8412.0225 -8486.5679 -8486.5679 288.49837 288.49837 23508.257 23508.257 -1556.7447 -1556.7447 39000 -8414.5832 -8414.5832 -8489.5896 -8489.5896 290.28235 290.28235 23519.528 23519.528 -3228.7344 -3228.7344 Loop time of 32.6119 on 1 procs for 1000 steps with 2000 atoms Performance: 2.649 ns/day, 9.059 hours/ns, 30.664 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.465 | 32.465 | 32.465 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045981 | 0.045981 | 0.045981 | 0.0 | 0.14 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.090147 | 0.090147 | 0.090147 | 0.0 | 0.28 Other | | 0.01087 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215274.0 ave 215274 max 215274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215274 Ave neighs/atom = 107.63700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.46387508297, Press = -0.944024125595124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8414.5832 -8414.5832 -8489.5896 -8489.5896 290.28235 290.28235 23519.528 23519.528 -3228.7344 -3228.7344 40000 -8409.9596 -8409.9596 -8487.6488 -8487.6488 300.6653 300.6653 23481.91 23481.91 234.92943 234.92943 Loop time of 31.5787 on 1 procs for 1000 steps with 2000 atoms Performance: 2.736 ns/day, 8.772 hours/ns, 31.667 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.432 | 31.432 | 31.432 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025932 | 0.025932 | 0.025932 | 0.0 | 0.08 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.10955 | 0.10955 | 0.10955 | 0.0 | 0.35 Other | | 0.01095 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215308.0 ave 215308 max 215308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215308 Ave neighs/atom = 107.65400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.458653111408, Press = -1.44513815353188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8409.9596 -8409.9596 -8487.6488 -8487.6488 300.6653 300.6653 23481.91 23481.91 234.92943 234.92943 41000 -8412.4332 -8412.4332 -8487.7147 -8487.7147 291.34688 291.34688 23470.537 23470.537 1342.4173 1342.4173 Loop time of 33.7986 on 1 procs for 1000 steps with 2000 atoms Performance: 2.556 ns/day, 9.389 hours/ns, 29.587 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.649 | 33.649 | 33.649 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026607 | 0.026607 | 0.026607 | 0.0 | 0.08 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.11213 | 0.11213 | 0.11213 | 0.0 | 0.33 Other | | 0.01135 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215626.0 ave 215626 max 215626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215626 Ave neighs/atom = 107.81300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.520325795033, Press = 0.159151760551326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8412.4332 -8412.4332 -8487.7147 -8487.7147 291.34688 291.34688 23470.537 23470.537 1342.4173 1342.4173 42000 -8413.5066 -8413.5066 -8489.5888 -8489.5888 294.44617 294.44617 23472.383 23472.383 651.57016 651.57016 Loop time of 35.7452 on 1 procs for 1000 steps with 2000 atoms Performance: 2.417 ns/day, 9.929 hours/ns, 27.976 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.588 | 35.588 | 35.588 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047125 | 0.047125 | 0.047125 | 0.0 | 0.13 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.09884 | 0.09884 | 0.09884 | 0.0 | 0.28 Other | | 0.01123 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216258.0 ave 216258 max 216258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216258 Ave neighs/atom = 108.12900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.523060812474, Press = 1.00740972932386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8413.5066 -8413.5066 -8489.5888 -8489.5888 294.44617 294.44617 23472.383 23472.383 651.57016 651.57016 43000 -8413.8187 -8413.8187 -8488.4679 -8488.4679 288.90031 288.90031 23488.489 23488.489 -504.66179 -504.66179 Loop time of 33.265 on 1 procs for 1000 steps with 2000 atoms Performance: 2.597 ns/day, 9.240 hours/ns, 30.062 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.098 | 33.098 | 33.098 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026145 | 0.026145 | 0.026145 | 0.0 | 0.08 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.13028 | 0.13028 | 0.13028 | 0.0 | 0.39 Other | | 0.01088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216300.0 ave 216300 max 216300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216300 Ave neighs/atom = 108.15000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.530425835004, Press = 0.922452985923633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8413.8187 -8413.8187 -8488.4679 -8488.4679 288.90031 288.90031 23488.489 23488.489 -504.66179 -504.66179 44000 -8412.2641 -8412.2641 -8486.278 -8486.278 286.4413 286.4413 23528.091 23528.091 -3020.3556 -3020.3556 Loop time of 32.8217 on 1 procs for 1000 steps with 2000 atoms Performance: 2.632 ns/day, 9.117 hours/ns, 30.468 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.674 | 32.674 | 32.674 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02621 | 0.02621 | 0.02621 | 0.0 | 0.08 Output | 5.52e-05 | 5.52e-05 | 5.52e-05 | 0.0 | 0.00 Modify | 0.11005 | 0.11005 | 0.11005 | 0.0 | 0.34 Other | | 0.01091 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215666.0 ave 215666 max 215666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215666 Ave neighs/atom = 107.83300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.468144973382, Press = -0.413578104850103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8412.2641 -8412.2641 -8486.278 -8486.278 286.4413 286.4413 23528.091 23528.091 -3020.3556 -3020.3556 45000 -8411.7812 -8411.7812 -8488.7936 -8488.7936 298.04604 298.04604 23499.822 23499.822 -1202.9392 -1202.9392 Loop time of 34.0045 on 1 procs for 1000 steps with 2000 atoms Performance: 2.541 ns/day, 9.446 hours/ns, 29.408 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.812 | 33.812 | 33.812 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046168 | 0.046168 | 0.046168 | 0.0 | 0.14 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11482 | 0.11482 | 0.11482 | 0.0 | 0.34 Other | | 0.03104 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215072.0 ave 215072 max 215072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215072 Ave neighs/atom = 107.53600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.448853765274, Press = -2.3053537761324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8411.7812 -8411.7812 -8488.7936 -8488.7936 298.04604 298.04604 23499.822 23499.822 -1202.9392 -1202.9392 46000 -8409.3968 -8409.3968 -8486.0034 -8486.0034 296.47531 296.47531 23459.264 23459.264 2435.9603 2435.9603 Loop time of 32.0133 on 1 procs for 1000 steps with 2000 atoms Performance: 2.699 ns/day, 8.893 hours/ns, 31.237 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.847 | 31.847 | 31.847 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046307 | 0.046307 | 0.046307 | 0.0 | 0.14 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.1094 | 0.1094 | 0.1094 | 0.0 | 0.34 Other | | 0.01087 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215920.0 ave 215920 max 215920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215920 Ave neighs/atom = 107.96000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.434125115465, Press = -0.463525491945919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8409.3968 -8409.3968 -8486.0034 -8486.0034 296.47531 296.47531 23459.264 23459.264 2435.9603 2435.9603 47000 -8413.884 -8413.884 -8489.9332 -8489.9332 294.31835 294.31835 23463.225 23463.225 969.96614 969.96614 Loop time of 33.3728 on 1 procs for 1000 steps with 2000 atoms Performance: 2.589 ns/day, 9.270 hours/ns, 29.965 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.207 | 33.207 | 33.207 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025866 | 0.025866 | 0.025866 | 0.0 | 0.08 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.12955 | 0.12955 | 0.12955 | 0.0 | 0.39 Other | | 0.0108 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215944.0 ave 215944 max 215944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215944 Ave neighs/atom = 107.97200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.469269340117, Press = 1.30175037142823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8413.884 -8413.884 -8489.9332 -8489.9332 294.31835 294.31835 23463.225 23463.225 969.96614 969.96614 48000 -8411.8308 -8411.8308 -8488.1542 -8488.1542 295.37937 295.37937 23489.074 23489.074 -360.0122 -360.0122 Loop time of 31.2803 on 1 procs for 1000 steps with 2000 atoms Performance: 2.762 ns/day, 8.689 hours/ns, 31.969 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.153 | 31.153 | 31.153 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02607 | 0.02607 | 0.02607 | 0.0 | 0.08 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.090037 | 0.090037 | 0.090037 | 0.0 | 0.29 Other | | 0.01088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216352.0 ave 216352 max 216352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216352 Ave neighs/atom = 108.17600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.481347565582, Press = 1.1006233361593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8411.8308 -8411.8308 -8488.1542 -8488.1542 295.37937 295.37937 23489.074 23489.074 -360.0122 -360.0122 49000 -8414.0865 -8414.0865 -8489.1578 -8489.1578 290.53381 290.53381 23499.518 23499.518 -1455.39 -1455.39 Loop time of 32.2797 on 1 procs for 1000 steps with 2000 atoms Performance: 2.677 ns/day, 8.967 hours/ns, 30.979 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.153 | 32.153 | 32.153 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026252 | 0.026252 | 0.026252 | 0.0 | 0.08 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.089472 | 0.089472 | 0.089472 | 0.0 | 0.28 Other | | 0.01086 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215922.0 ave 215922 max 215922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215922 Ave neighs/atom = 107.96100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.467930072507, Press = -0.132234091453219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8414.0865 -8414.0865 -8489.1578 -8489.1578 290.53381 290.53381 23499.518 23499.518 -1455.39 -1455.39 50000 -8410.445 -8410.445 -8486.574 -8486.574 294.62727 294.62727 23495.901 23495.901 -522.92598 -522.92598 Loop time of 32.3734 on 1 procs for 1000 steps with 2000 atoms Performance: 2.669 ns/day, 8.993 hours/ns, 30.890 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.246 | 32.246 | 32.246 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026186 | 0.026186 | 0.026186 | 0.0 | 0.08 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.090468 | 0.090468 | 0.090468 | 0.0 | 0.28 Other | | 0.01111 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215922.0 ave 215922 max 215922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215922 Ave neighs/atom = 107.96100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.446183620048, Press = -2.13249153082556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8410.445 -8410.445 -8486.574 -8486.574 294.62727 294.62727 23495.901 23495.901 -522.92598 -522.92598 51000 -8415.718 -8415.718 -8487.8679 -8487.8679 279.22758 279.22758 23437.284 23437.284 3723.4593 3723.4593 Loop time of 31.4437 on 1 procs for 1000 steps with 2000 atoms Performance: 2.748 ns/day, 8.734 hours/ns, 31.803 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.317 | 31.317 | 31.317 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026089 | 0.026089 | 0.026089 | 0.0 | 0.08 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.089447 | 0.089447 | 0.089447 | 0.0 | 0.28 Other | | 0.0109 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215600.0 ave 215600 max 215600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215600 Ave neighs/atom = 107.80000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.414784209813, Press = 0.0535646866156265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8415.718 -8415.718 -8487.8679 -8487.8679 279.22758 279.22758 23437.284 23437.284 3723.4593 3723.4593 52000 -8411.112 -8411.112 -8487.5681 -8487.5681 295.89308 295.89308 23465.334 23465.334 1548.0665 1548.0665 Loop time of 32.6665 on 1 procs for 1000 steps with 2000 atoms Performance: 2.645 ns/day, 9.074 hours/ns, 30.612 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.5 | 32.5 | 32.5 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025915 | 0.025915 | 0.025915 | 0.0 | 0.08 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.12964 | 0.12964 | 0.12964 | 0.0 | 0.40 Other | | 0.01086 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216660.0 ave 216660 max 216660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216660 Ave neighs/atom = 108.33000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.370860265492, Press = 1.35969176879783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8411.112 -8411.112 -8487.5681 -8487.5681 295.89308 295.89308 23465.334 23465.334 1548.0665 1548.0665 53000 -8413.6051 -8413.6051 -8489.0967 -8489.0967 292.16045 292.16045 23492.328 23492.328 -869.50333 -869.50333 Loop time of 31.4695 on 1 procs for 1000 steps with 2000 atoms Performance: 2.746 ns/day, 8.742 hours/ns, 31.777 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.341 | 31.341 | 31.341 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026191 | 0.026191 | 0.026191 | 0.0 | 0.08 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.090996 | 0.090996 | 0.090996 | 0.0 | 0.29 Other | | 0.01105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215950.0 ave 215950 max 215950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215950 Ave neighs/atom = 107.97500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.365532622754, Press = 1.03389834710659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8413.6051 -8413.6051 -8489.0967 -8489.0967 292.16045 292.16045 23492.328 23492.328 -869.50333 -869.50333 54000 -8412.2768 -8412.2768 -8487.086 -8487.086 289.51914 289.51914 23495.002 23495.002 -692.45986 -692.45986 Loop time of 30.0521 on 1 procs for 1000 steps with 2000 atoms Performance: 2.875 ns/day, 8.348 hours/ns, 33.276 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.922 | 29.922 | 29.922 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02821 | 0.02821 | 0.02821 | 0.0 | 0.09 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.090673 | 0.090673 | 0.090673 | 0.0 | 0.30 Other | | 0.01106 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216000.0 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 108.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.410716165858, Press = 0.477216542126031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8412.2768 -8412.2768 -8487.086 -8487.086 289.51914 289.51914 23495.002 23495.002 -692.45986 -692.45986 55000 -8412.814 -8412.814 -8488.3956 -8488.3956 292.50897 292.50897 23499.967 23499.967 -1219.9869 -1219.9869 Loop time of 30.0419 on 1 procs for 1000 steps with 2000 atoms Performance: 2.876 ns/day, 8.345 hours/ns, 33.287 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.913 | 29.913 | 29.913 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027467 | 0.027467 | 0.027467 | 0.0 | 0.09 Output | 3.97e-05 | 3.97e-05 | 3.97e-05 | 0.0 | 0.00 Modify | 0.090066 | 0.090066 | 0.090066 | 0.0 | 0.30 Other | | 0.01093 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215642.0 ave 215642 max 215642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215642 Ave neighs/atom = 107.82100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.402542304821, Press = 0.212124307858542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8412.814 -8412.814 -8488.3956 -8488.3956 292.50897 292.50897 23499.967 23499.967 -1219.9869 -1219.9869 56000 -8412.3901 -8412.3901 -8489.969 -8489.969 300.23865 300.23865 23482.212 23482.212 24.187845 24.187845 Loop time of 28.0275 on 1 procs for 1000 steps with 2000 atoms Performance: 3.083 ns/day, 7.785 hours/ns, 35.679 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.901 | 27.901 | 27.901 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026008 | 0.026008 | 0.026008 | 0.0 | 0.09 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.089496 | 0.089496 | 0.089496 | 0.0 | 0.32 Other | | 0.01106 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215808.0 ave 215808 max 215808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215808 Ave neighs/atom = 107.90400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.397742422243, Press = -0.11785349207523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8412.3901 -8412.3901 -8489.969 -8489.969 300.23865 300.23865 23482.212 23482.212 24.187845 24.187845 57000 -8411.9855 -8411.9855 -8486.9152 -8486.9152 289.98557 289.98557 23482.153 23482.153 518.43976 518.43976 Loop time of 27.7369 on 1 procs for 1000 steps with 2000 atoms Performance: 3.115 ns/day, 7.705 hours/ns, 36.053 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.611 | 27.611 | 27.611 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02601 | 0.02601 | 0.02601 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089199 | 0.089199 | 0.089199 | 0.0 | 0.32 Other | | 0.01081 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216380.0 ave 216380 max 216380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216380 Ave neighs/atom = 108.19000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.356180600072, Press = 0.0378799944241375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8411.9855 -8411.9855 -8486.9152 -8486.9152 289.98557 289.98557 23482.153 23482.153 518.43976 518.43976 58000 -8415.5044 -8415.5044 -8490.163 -8490.163 288.93657 288.93657 23464.433 23464.433 924.47708 924.47708 Loop time of 27.6581 on 1 procs for 1000 steps with 2000 atoms Performance: 3.124 ns/day, 7.683 hours/ns, 36.156 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.532 | 27.532 | 27.532 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026027 | 0.026027 | 0.026027 | 0.0 | 0.09 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.089136 | 0.089136 | 0.089136 | 0.0 | 0.32 Other | | 0.01087 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215932.0 ave 215932 max 215932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215932 Ave neighs/atom = 107.96600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.319265851786, Press = 0.750608787213887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8415.5044 -8415.5044 -8490.163 -8490.163 288.93657 288.93657 23464.433 23464.433 924.47708 924.47708 59000 -8410.4159 -8410.4159 -8487.4913 -8487.4913 298.28987 298.28987 23494.455 23494.455 -543.80377 -543.80377 Loop time of 27.7285 on 1 procs for 1000 steps with 2000 atoms Performance: 3.116 ns/day, 7.702 hours/ns, 36.064 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.602 | 27.602 | 27.602 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026321 | 0.026321 | 0.026321 | 0.0 | 0.09 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.089172 | 0.089172 | 0.089172 | 0.0 | 0.32 Other | | 0.01086 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216416.0 ave 216416 max 216416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216416 Ave neighs/atom = 108.20800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.277779966972, Press = 1.94964546220057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8410.4159 -8410.4159 -8487.4913 -8487.4913 298.28987 298.28987 23494.455 23494.455 -543.80377 -543.80377 60000 -8413.6048 -8413.6048 -8488.2995 -8488.2995 289.07599 289.07599 23525.424 23525.424 -3101.6309 -3101.6309 Loop time of 27.726 on 1 procs for 1000 steps with 2000 atoms Performance: 3.116 ns/day, 7.702 hours/ns, 36.067 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.6 | 27.6 | 27.6 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025919 | 0.025919 | 0.025919 | 0.0 | 0.09 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.089079 | 0.089079 | 0.089079 | 0.0 | 0.32 Other | | 0.01089 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215732.0 ave 215732 max 215732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215732 Ave neighs/atom = 107.86600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.268707583988, Press = 0.732992662842449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8413.6048 -8413.6048 -8488.2995 -8488.2995 289.07599 289.07599 23525.424 23525.424 -3101.6309 -3101.6309 61000 -8412.8133 -8412.8133 -8487.3909 -8487.3909 288.62315 288.62315 23503.567 23503.567 -1386.8606 -1386.8606 Loop time of 27.9967 on 1 procs for 1000 steps with 2000 atoms Performance: 3.086 ns/day, 7.777 hours/ns, 35.719 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.87 | 27.87 | 27.87 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025932 | 0.025932 | 0.025932 | 0.0 | 0.09 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090008 | 0.090008 | 0.090008 | 0.0 | 0.32 Other | | 0.01095 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215498.0 ave 215498 max 215498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215498 Ave neighs/atom = 107.74900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.253475792284, Press = -0.294009459114948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8412.8133 -8412.8133 -8487.3909 -8487.3909 288.62315 288.62315 23503.567 23503.567 -1386.8606 -1386.8606 62000 -8414.7673 -8414.7673 -8490.0102 -8490.0102 291.1979 291.1979 23471.641 23471.641 420.16919 420.16919 Loop time of 27.7684 on 1 procs for 1000 steps with 2000 atoms Performance: 3.111 ns/day, 7.713 hours/ns, 36.012 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.639 | 27.639 | 27.639 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025875 | 0.025875 | 0.025875 | 0.0 | 0.09 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.092104 | 0.092104 | 0.092104 | 0.0 | 0.33 Other | | 0.01089 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215460.0 ave 215460 max 215460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215460 Ave neighs/atom = 107.73000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.204455702337, Press = -0.33739864597353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8414.7673 -8414.7673 -8490.0102 -8490.0102 291.1979 291.1979 23471.641 23471.641 420.16919 420.16919 63000 -8411.92 -8411.92 -8486.3377 -8486.3377 288.00427 288.00427 23473.161 23473.161 1143.8554 1143.8554 Loop time of 27.7688 on 1 procs for 1000 steps with 2000 atoms Performance: 3.111 ns/day, 7.714 hours/ns, 36.012 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.643 | 27.643 | 27.643 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026025 | 0.026025 | 0.026025 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089321 | 0.089321 | 0.089321 | 0.0 | 0.32 Other | | 0.01083 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216196.0 ave 216196 max 216196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216196 Ave neighs/atom = 108.09800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.197731013425, Press = 0.557252557785966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8411.92 -8411.92 -8486.3377 -8486.3377 288.00427 288.00427 23473.161 23473.161 1143.8554 1143.8554 64000 -8411.8643 -8411.8643 -8486.5889 -8486.5889 289.19198 289.19198 23525.264 23525.264 -2840.0457 -2840.0457 Loop time of 27.8302 on 1 procs for 1000 steps with 2000 atoms Performance: 3.105 ns/day, 7.731 hours/ns, 35.932 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.703 | 27.703 | 27.703 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025939 | 0.025939 | 0.025939 | 0.0 | 0.09 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089988 | 0.089988 | 0.089988 | 0.0 | 0.32 Other | | 0.01087 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215960.0 ave 215960 max 215960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215960 Ave neighs/atom = 107.98000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.162676598244, Press = 1.49798174098338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8411.8643 -8411.8643 -8486.5889 -8486.5889 289.19198 289.19198 23525.264 23525.264 -2840.0457 -2840.0457 65000 -8415.6835 -8415.6835 -8489.2291 -8489.2291 284.62906 284.62906 23530.288 23530.288 -4001.1285 -4001.1285 Loop time of 27.5777 on 1 procs for 1000 steps with 2000 atoms Performance: 3.133 ns/day, 7.660 hours/ns, 36.261 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.451 | 27.451 | 27.451 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02581 | 0.02581 | 0.02581 | 0.0 | 0.09 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.089503 | 0.089503 | 0.089503 | 0.0 | 0.32 Other | | 0.01085 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215174.0 ave 215174 max 215174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215174 Ave neighs/atom = 107.58700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.129754794934, Press = -0.347324716581521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8415.6835 -8415.6835 -8489.2291 -8489.2291 284.62906 284.62906 23530.288 23530.288 -4001.1285 -4001.1285 66000 -8413.0432 -8413.0432 -8488.426 -8488.426 291.73925 291.73925 23479.851 23479.851 248.41234 248.41234 Loop time of 27.6239 on 1 procs for 1000 steps with 2000 atoms Performance: 3.128 ns/day, 7.673 hours/ns, 36.201 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.498 | 27.498 | 27.498 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026107 | 0.026107 | 0.026107 | 0.0 | 0.09 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.089233 | 0.089233 | 0.089233 | 0.0 | 0.32 Other | | 0.01086 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215338.0 ave 215338 max 215338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215338 Ave neighs/atom = 107.66900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136641022575, Press = -0.637753109334553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8413.0432 -8413.0432 -8488.426 -8488.426 291.73925 291.73925 23479.851 23479.851 248.41234 248.41234 67000 -8408.1443 -8408.1443 -8484.2439 -8484.2439 294.51341 294.51341 23477.138 23477.138 1587.6745 1587.6745 Loop time of 27.6929 on 1 procs for 1000 steps with 2000 atoms Performance: 3.120 ns/day, 7.692 hours/ns, 36.110 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.567 | 27.567 | 27.567 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025793 | 0.025793 | 0.025793 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.089157 | 0.089157 | 0.089157 | 0.0 | 0.32 Other | | 0.0109 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216026.0 ave 216026 max 216026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216026 Ave neighs/atom = 108.01300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 23484.8925403127 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0