# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863848514854908*${_u_distance} variable latticeconst_converted equal 2.863848514854908*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86384851485491 Lattice spacing in x,y,z = 2.86385 2.86385 2.86385 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6385 28.6385 28.6385) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000680923 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Fe__MO_147603128437_004 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 23488.2210722736 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23488.2210722736/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23488.2210722736/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23488.2210722736/(1*1*${_u_distance}) variable V0_metal equal 23488.2210722736/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23488.2210722736*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23488.2210722736 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.295 | 8.295 | 8.295 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8283.9084 -8283.9084 -8354.488 -8354.488 273.15 273.15 23488.221 23488.221 3209.5856 3209.5856 1000 -8212.8909 -8212.8909 -8285.6128 -8285.6128 281.44103 281.44103 23695.974 23695.974 -1897.3744 -1897.3744 Loop time of 44.9328 on 1 procs for 1000 steps with 2000 atoms Performance: 1.923 ns/day, 12.481 hours/ns, 22.255 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.641 | 44.641 | 44.641 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13265 | 0.13265 | 0.13265 | 0.0 | 0.30 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.12685 | 0.12685 | 0.12685 | 0.0 | 0.28 Other | | 0.03201 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.216e+06 ave 1.216e+06 max 1.216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1216000 Ave neighs/atom = 608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8212.8909 -8212.8909 -8285.6128 -8285.6128 281.44103 281.44103 23695.974 23695.974 -1897.3744 -1897.3744 2000 -8210.7952 -8210.7952 -8282.6288 -8282.6288 278.00334 278.00334 23691.441 23691.441 -1276.3057 -1276.3057 Loop time of 40.9879 on 1 procs for 1000 steps with 2000 atoms Performance: 2.108 ns/day, 11.386 hours/ns, 24.397 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.734 | 40.734 | 40.734 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088818 | 0.088818 | 0.088818 | 0.0 | 0.22 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.12685 | 0.12685 | 0.12685 | 0.0 | 0.31 Other | | 0.03786 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2085e+06 ave 1.2085e+06 max 1.2085e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208502 Ave neighs/atom = 604.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8210.7952 -8210.7952 -8282.6288 -8282.6288 278.00334 278.00334 23691.441 23691.441 -1276.3057 -1276.3057 3000 -8214.9957 -8214.9957 -8282.9479 -8282.9479 262.98168 262.98168 23645.154 23645.154 1893.933 1893.933 Loop time of 47.7856 on 1 procs for 1000 steps with 2000 atoms Performance: 1.808 ns/day, 13.274 hours/ns, 20.927 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.449 | 47.449 | 47.449 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1555 | 0.1555 | 0.1555 | 0.0 | 0.33 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.16152 | 0.16152 | 0.16152 | 0.0 | 0.34 Other | | 0.01972 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20826e+06 ave 1.20826e+06 max 1.20826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208258 Ave neighs/atom = 604.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8214.9957 -8214.9957 -8282.9479 -8282.9479 262.98168 262.98168 23645.154 23645.154 1893.933 1893.933 4000 -8210.6886 -8210.6886 -8280.9411 -8280.9411 271.88429 271.88429 23689.588 23689.588 -888.97519 -888.97519 Loop time of 48.4664 on 1 procs for 1000 steps with 2000 atoms Performance: 1.783 ns/day, 13.463 hours/ns, 20.633 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.107 | 48.107 | 48.107 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13477 | 0.13477 | 0.13477 | 0.0 | 0.28 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16099 | 0.16099 | 0.16099 | 0.0 | 0.33 Other | | 0.06327 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20934e+06 ave 1.20934e+06 max 1.20934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209336 Ave neighs/atom = 604.668 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8210.6886 -8210.6886 -8280.9411 -8280.9411 271.88429 271.88429 23689.588 23689.588 -888.97519 -888.97519 5000 -8214.5215 -8214.5215 -8283.6184 -8283.6184 267.41215 267.41215 23681.491 23681.491 -757.70244 -757.70244 Loop time of 45.7137 on 1 procs for 1000 steps with 2000 atoms Performance: 1.890 ns/day, 12.698 hours/ns, 21.875 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.421 | 45.421 | 45.421 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1017 | 0.1017 | 0.1017 | 0.0 | 0.22 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.1718 | 0.1718 | 0.1718 | 0.0 | 0.38 Other | | 0.01903 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20662e+06 ave 1.20662e+06 max 1.20662e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206622 Ave neighs/atom = 603.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 269.166263079902, Press = -668.25084065889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8214.5215 -8214.5215 -8283.6184 -8283.6184 267.41215 267.41215 23681.491 23681.491 -757.70244 -757.70244 6000 -8211.6307 -8211.6307 -8283.4696 -8283.4696 278.02387 278.02387 23616.319 23616.319 4040.505 4040.505 Loop time of 51.8807 on 1 procs for 1000 steps with 2000 atoms Performance: 1.665 ns/day, 14.411 hours/ns, 19.275 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.617 | 51.617 | 51.617 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096714 | 0.096714 | 0.096714 | 0.0 | 0.19 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14831 | 0.14831 | 0.14831 | 0.0 | 0.29 Other | | 0.01866 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20793e+06 ave 1.20793e+06 max 1.20793e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207928 Ave neighs/atom = 603.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.549262762893, Press = 7.17305633815387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8211.6307 -8211.6307 -8283.4696 -8283.4696 278.02387 278.02387 23616.319 23616.319 4040.505 4040.505 7000 -8212.0495 -8212.0495 -8282.4427 -8282.4427 272.42914 272.42914 23700.695 23700.695 -1927.7096 -1927.7096 Loop time of 61.844 on 1 procs for 1000 steps with 2000 atoms Performance: 1.397 ns/day, 17.179 hours/ns, 16.170 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.466 | 61.466 | 61.466 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14467 | 0.14467 | 0.14467 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21421 | 0.21421 | 0.21421 | 0.0 | 0.35 Other | | 0.01926 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21071e+06 ave 1.21071e+06 max 1.21071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210708 Ave neighs/atom = 605.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.47854391695, Press = 23.336909139845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8212.0495 -8212.0495 -8282.4427 -8282.4427 272.42914 272.42914 23700.695 23700.695 -1927.7096 -1927.7096 8000 -8211.0155 -8211.0155 -8284.0511 -8284.0511 282.65525 282.65525 23688.224 23688.224 -1168.1285 -1168.1285 Loop time of 42.7422 on 1 procs for 1000 steps with 2000 atoms Performance: 2.021 ns/day, 11.873 hours/ns, 23.396 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.468 | 42.468 | 42.468 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10293 | 0.10293 | 0.10293 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15205 | 0.15205 | 0.15205 | 0.0 | 0.36 Other | | 0.01917 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207784 Ave neighs/atom = 603.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.357524908669, Press = -18.6923170735847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8211.0155 -8211.0155 -8284.0511 -8284.0511 282.65525 282.65525 23688.224 23688.224 -1168.1285 -1168.1285 9000 -8209.5442 -8209.5442 -8280.8743 -8280.8743 276.05466 276.05466 23652.293 23652.293 1765.7186 1765.7186 Loop time of 45.5659 on 1 procs for 1000 steps with 2000 atoms Performance: 1.896 ns/day, 12.657 hours/ns, 21.946 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.26 | 45.26 | 45.26 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098382 | 0.098382 | 0.098382 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17064 | 0.17064 | 0.17064 | 0.0 | 0.37 Other | | 0.03703 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20894e+06 ave 1.20894e+06 max 1.20894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208938 Ave neighs/atom = 604.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.251591854483, Press = -1.64046735878581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8209.5442 -8209.5442 -8280.8743 -8280.8743 276.05466 276.05466 23652.293 23652.293 1765.7186 1765.7186 10000 -8214.3189 -8214.3189 -8282.4742 -8282.4742 263.76779 263.76779 23675.264 23675.264 -253.18715 -253.18715 Loop time of 54.5888 on 1 procs for 1000 steps with 2000 atoms Performance: 1.583 ns/day, 15.164 hours/ns, 18.319 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.131 | 54.131 | 54.131 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21989 | 0.21989 | 0.21989 | 0.0 | 0.40 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.21852 | 0.21852 | 0.21852 | 0.0 | 0.40 Other | | 0.01913 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20971e+06 ave 1.20971e+06 max 1.20971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209714 Ave neighs/atom = 604.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.627217314817, Press = 5.31481849429762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8214.3189 -8214.3189 -8282.4742 -8282.4742 263.76779 263.76779 23675.264 23675.264 -253.18715 -253.18715 11000 -8210.5869 -8210.5869 -8280.4961 -8280.4961 270.55571 270.55571 23706.126 23706.126 -2089.5622 -2089.5622 Loop time of 44.9601 on 1 procs for 1000 steps with 2000 atoms Performance: 1.922 ns/day, 12.489 hours/ns, 22.242 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.703 | 44.703 | 44.703 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085122 | 0.085122 | 0.085122 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13986 | 0.13986 | 0.13986 | 0.0 | 0.31 Other | | 0.03225 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20944e+06 ave 1.20944e+06 max 1.20944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209436 Ave neighs/atom = 604.718 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.648028093283, Press = -9.50289853289323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8210.5869 -8210.5869 -8280.4961 -8280.4961 270.55571 270.55571 23706.126 23706.126 -2089.5622 -2089.5622 12000 -8213.1743 -8213.1743 -8283.3654 -8283.3654 271.64673 271.64673 23620.607 23620.607 3609.969 3609.969 Loop time of 43.0291 on 1 procs for 1000 steps with 2000 atoms Performance: 2.008 ns/day, 11.953 hours/ns, 23.240 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.728 | 42.728 | 42.728 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11717 | 0.11717 | 0.11717 | 0.0 | 0.27 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13821 | 0.13821 | 0.13821 | 0.0 | 0.32 Other | | 0.04541 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20813e+06 ave 1.20813e+06 max 1.20813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208126 Ave neighs/atom = 604.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.6909674843, Press = -7.75657039972884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8213.1743 -8213.1743 -8283.3654 -8283.3654 271.64673 271.64673 23620.607 23620.607 3609.969 3609.969 13000 -8213.0233 -8213.0233 -8283.5663 -8283.5663 273.00843 273.00843 23672.359 23672.359 -72.00503 -72.00503 Loop time of 54.3632 on 1 procs for 1000 steps with 2000 atoms Performance: 1.589 ns/day, 15.101 hours/ns, 18.395 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.981 | 53.981 | 53.981 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11057 | 0.11057 | 0.11057 | 0.0 | 0.20 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23948 | 0.23948 | 0.23948 | 0.0 | 0.44 Other | | 0.03202 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21125e+06 ave 1.21125e+06 max 1.21125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1211250 Ave neighs/atom = 605.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.915382638868, Press = 5.3499025854755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8213.0233 -8213.0233 -8283.5663 -8283.5663 273.00843 273.00843 23672.359 23672.359 -72.00503 -72.00503 14000 -8213.0087 -8213.0087 -8282.9375 -8282.9375 270.63166 270.63166 23685.535 23685.535 -969.77395 -969.77395 Loop time of 45.1729 on 1 procs for 1000 steps with 2000 atoms Performance: 1.913 ns/day, 12.548 hours/ns, 22.137 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.854 | 44.854 | 44.854 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093068 | 0.093068 | 0.093068 | 0.0 | 0.21 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.19372 | 0.19372 | 0.19372 | 0.0 | 0.43 Other | | 0.0323 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20937e+06 ave 1.20937e+06 max 1.20937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209368 Ave neighs/atom = 604.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.778747670111, Press = -4.70232127571885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8213.0087 -8213.0087 -8282.9375 -8282.9375 270.63166 270.63166 23685.535 23685.535 -969.77395 -969.77395 15000 -8211.607 -8211.607 -8283.4631 -8283.4631 278.09045 278.09045 23655.532 23655.532 1192.0115 1192.0115 Loop time of 44.9312 on 1 procs for 1000 steps with 2000 atoms Performance: 1.923 ns/day, 12.481 hours/ns, 22.256 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.66 | 44.66 | 44.66 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11122 | 0.11122 | 0.11122 | 0.0 | 0.25 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12776 | 0.12776 | 0.12776 | 0.0 | 0.28 Other | | 0.03211 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20886e+06 ave 1.20886e+06 max 1.20886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208864 Ave neighs/atom = 604.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.819745931973, Press = -1.02751801128495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8211.607 -8211.607 -8283.4631 -8283.4631 278.09045 278.09045 23655.532 23655.532 1192.0115 1192.0115 16000 -8211.7164 -8211.7164 -8282.8013 -8282.8013 275.10586 275.10586 23689.633 23689.633 -1170.1497 -1170.1497 Loop time of 44.4834 on 1 procs for 1000 steps with 2000 atoms Performance: 1.942 ns/day, 12.356 hours/ns, 22.480 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.214 | 44.214 | 44.214 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11534 | 0.11534 | 0.11534 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13481 | 0.13481 | 0.13481 | 0.0 | 0.30 Other | | 0.01881 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20965e+06 ave 1.20965e+06 max 1.20965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209648 Ave neighs/atom = 604.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.899511981297, Press = 1.85341914075641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8211.7164 -8211.7164 -8282.8013 -8282.8013 275.10586 275.10586 23689.633 23689.633 -1170.1497 -1170.1497 17000 -8213.6518 -8213.6518 -8284.2164 -8284.2164 273.09212 273.09212 23688.715 23688.715 -1316.7033 -1316.7033 Loop time of 44.0289 on 1 procs for 1000 steps with 2000 atoms Performance: 1.962 ns/day, 12.230 hours/ns, 22.712 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.701 | 43.701 | 43.701 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11203 | 0.11203 | 0.11203 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18377 | 0.18377 | 0.18377 | 0.0 | 0.42 Other | | 0.0324 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20853e+06 ave 1.20853e+06 max 1.20853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208526 Ave neighs/atom = 604.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.904984732513, Press = -7.67903845488882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8213.6518 -8213.6518 -8284.2164 -8284.2164 273.09212 273.09212 23688.715 23688.715 -1316.7033 -1316.7033 18000 -8208.489 -8208.489 -8283.2241 -8283.2241 289.23237 289.23237 23626.569 23626.569 3451.7909 3451.7909 Loop time of 46.1394 on 1 procs for 1000 steps with 2000 atoms Performance: 1.873 ns/day, 12.817 hours/ns, 21.673 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.862 | 45.862 | 45.862 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11142 | 0.11142 | 0.11142 | 0.0 | 0.24 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.14631 | 0.14631 | 0.14631 | 0.0 | 0.32 Other | | 0.01932 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20748e+06 ave 1.20748e+06 max 1.20748e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207480 Ave neighs/atom = 603.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.894456511241, Press = 0.367435030365634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8208.489 -8208.489 -8283.2241 -8283.2241 289.23237 289.23237 23626.569 23626.569 3451.7909 3451.7909 19000 -8212.4858 -8212.4858 -8283.8232 -8283.8232 276.08293 276.08293 23690.469 23690.469 -1355.705 -1355.705 Loop time of 45.9419 on 1 procs for 1000 steps with 2000 atoms Performance: 1.881 ns/day, 12.762 hours/ns, 21.767 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.636 | 45.636 | 45.636 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13547 | 0.13547 | 0.13547 | 0.0 | 0.29 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.33 Other | | 0.01923 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21025e+06 ave 1.21025e+06 max 1.21025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210248 Ave neighs/atom = 605.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.798002248912, Press = 2.36359779338416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8212.4858 -8212.4858 -8283.8232 -8283.8232 276.08293 276.08293 23690.469 23690.469 -1355.705 -1355.705 20000 -8213.504 -8213.504 -8284.4055 -8284.4055 274.39593 274.39593 23681.918 23681.918 -844.60578 -844.60578 Loop time of 47.9894 on 1 procs for 1000 steps with 2000 atoms Performance: 1.800 ns/day, 13.330 hours/ns, 20.838 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.685 | 47.685 | 47.685 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11647 | 0.11647 | 0.11647 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16917 | 0.16917 | 0.16917 | 0.0 | 0.35 Other | | 0.01923 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20726e+06 ave 1.20726e+06 max 1.20726e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207262 Ave neighs/atom = 603.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.725339949438, Press = -3.87058891792945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8213.504 -8213.504 -8284.4055 -8284.4055 274.39593 274.39593 23681.918 23681.918 -844.60578 -844.60578 21000 -8213.8718 -8213.8718 -8284.395 -8284.395 272.93191 272.93191 23642.761 23642.761 1966.4082 1966.4082 Loop time of 43.4491 on 1 procs for 1000 steps with 2000 atoms Performance: 1.989 ns/day, 12.069 hours/ns, 23.015 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.103 | 43.103 | 43.103 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16487 | 0.16487 | 0.16487 | 0.0 | 0.38 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.34 Other | | 0.03206 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20878e+06 ave 1.20878e+06 max 1.20878e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208780 Ave neighs/atom = 604.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.544365209689, Press = -0.185737479412555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8213.8718 -8213.8718 -8284.395 -8284.395 272.93191 272.93191 23642.761 23642.761 1966.4082 1966.4082 22000 -8213.4881 -8213.4881 -8283.9483 -8283.9483 272.68838 272.68838 23693.244 23693.244 -1639.1492 -1639.1492 Loop time of 49.3407 on 1 procs for 1000 steps with 2000 atoms Performance: 1.751 ns/day, 13.706 hours/ns, 20.267 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.039 | 49.039 | 49.039 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13223 | 0.13223 | 0.13223 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15002 | 0.15002 | 0.15002 | 0.0 | 0.30 Other | | 0.01921 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20964e+06 ave 1.20964e+06 max 1.20964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209644 Ave neighs/atom = 604.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.611972365937, Press = 1.9838050556825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8213.4881 -8213.4881 -8283.9483 -8283.9483 272.68838 272.68838 23693.244 23693.244 -1639.1492 -1639.1492 23000 -8208.3436 -8208.3436 -8280.372 -8280.372 278.7574 278.7574 23693.311 23693.311 -1073.4441 -1073.4441 Loop time of 43.8408 on 1 procs for 1000 steps with 2000 atoms Performance: 1.971 ns/day, 12.178 hours/ns, 22.810 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.568 | 43.568 | 43.568 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13239 | 0.13239 | 0.13239 | 0.0 | 0.30 Other | | 0.01886 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20758e+06 ave 1.20758e+06 max 1.20758e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207576 Ave neighs/atom = 603.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.691115009173, Press = -4.98821661074726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8208.3436 -8208.3436 -8280.372 -8280.372 278.7574 278.7574 23693.311 23693.311 -1073.4441 -1073.4441 24000 -8213.9206 -8213.9206 -8284.4976 -8284.4976 273.1402 273.1402 23631.279 23631.279 2749.2231 2749.2231 Loop time of 47.8643 on 1 procs for 1000 steps with 2000 atoms Performance: 1.805 ns/day, 13.296 hours/ns, 20.892 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.522 | 47.522 | 47.522 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11465 | 0.11465 | 0.11465 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1774 | 0.1774 | 0.1774 | 0.0 | 0.37 Other | | 0.05025 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20741e+06 ave 1.20741e+06 max 1.20741e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207408 Ave neighs/atom = 603.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.730213024909, Press = 0.165819644798288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8213.9206 -8213.9206 -8284.4976 -8284.4976 273.1402 273.1402 23631.279 23631.279 2749.2231 2749.2231 25000 -8210.2251 -8210.2251 -8281.4492 -8281.4492 275.64492 275.64492 23688.041 23688.041 -876.12156 -876.12156 Loop time of 40.7798 on 1 procs for 1000 steps with 2000 atoms Performance: 2.119 ns/day, 11.328 hours/ns, 24.522 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.525 | 40.525 | 40.525 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11833 | 0.11833 | 0.11833 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.11761 | 0.11761 | 0.11761 | 0.0 | 0.29 Other | | 0.01882 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20996e+06 ave 1.20996e+06 max 1.20996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209962 Ave neighs/atom = 604.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.796922735446, Press = 0.814746339426175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8210.2251 -8210.2251 -8281.4492 -8281.4492 275.64492 275.64492 23688.041 23688.041 -876.12156 -876.12156 26000 -8212.4772 -8212.4772 -8283.8612 -8283.8612 276.26329 276.26329 23676.661 23676.661 -364.54751 -364.54751 Loop time of 42.2599 on 1 procs for 1000 steps with 2000 atoms Performance: 2.044 ns/day, 11.739 hours/ns, 23.663 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.98 | 41.98 | 41.98 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12657 | 0.12657 | 0.12657 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13431 | 0.13431 | 0.13431 | 0.0 | 0.32 Other | | 0.01929 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20791e+06 ave 1.20791e+06 max 1.20791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207910 Ave neighs/atom = 603.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.678367006743, Press = -1.02306993903901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8212.4772 -8212.4772 -8283.8612 -8283.8612 276.26329 276.26329 23676.661 23676.661 -364.54751 -364.54751 27000 -8213.7958 -8213.7958 -8285.3227 -8285.3227 276.81623 276.81623 23662.107 23662.107 454.84463 454.84463 Loop time of 41.556 on 1 procs for 1000 steps with 2000 atoms Performance: 2.079 ns/day, 11.543 hours/ns, 24.064 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.288 | 41.288 | 41.288 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10499 | 0.10499 | 0.10499 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14363 | 0.14363 | 0.14363 | 0.0 | 0.35 Other | | 0.01921 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20825e+06 ave 1.20825e+06 max 1.20825e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208250 Ave neighs/atom = 604.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.589755687051, Press = -1.09548638226173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8213.7958 -8213.7958 -8285.3227 -8285.3227 276.81623 276.81623 23662.107 23662.107 454.84463 454.84463 28000 -8210.5793 -8210.5793 -8283.9351 -8283.9351 283.89468 283.89468 23671.843 23671.843 73.831312 73.831312 Loop time of 41.6203 on 1 procs for 1000 steps with 2000 atoms Performance: 2.076 ns/day, 11.561 hours/ns, 24.027 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.325 | 41.325 | 41.325 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13529 | 0.13529 | 0.13529 | 0.0 | 0.33 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14137 | 0.14137 | 0.14137 | 0.0 | 0.34 Other | | 0.01862 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20936e+06 ave 1.20936e+06 max 1.20936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209360 Ave neighs/atom = 604.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.551371926775, Press = 1.48974773027681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8210.5793 -8210.5793 -8283.9351 -8283.9351 283.89468 283.89468 23671.843 23671.843 73.831312 73.831312 29000 -8212.9818 -8212.9818 -8283.6093 -8283.6093 273.33578 273.33578 23707.168 23707.168 -2528.7362 -2528.7362 Loop time of 37.8531 on 1 procs for 1000 steps with 2000 atoms Performance: 2.283 ns/day, 10.515 hours/ns, 26.418 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.634 | 37.634 | 37.634 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083437 | 0.083437 | 0.083437 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11719 | 0.11719 | 0.11719 | 0.0 | 0.31 Other | | 0.01858 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20937e+06 ave 1.20937e+06 max 1.20937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209374 Ave neighs/atom = 604.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.581590880226, Press = -2.14772287012581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8212.9818 -8212.9818 -8283.6093 -8283.6093 273.33578 273.33578 23707.168 23707.168 -2528.7362 -2528.7362 30000 -8214.4792 -8214.4792 -8282.9854 -8282.9854 265.12609 265.12609 23635.858 23635.858 2539.1247 2539.1247 Loop time of 48.0637 on 1 procs for 1000 steps with 2000 atoms Performance: 1.798 ns/day, 13.351 hours/ns, 20.806 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.679 | 47.679 | 47.679 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15762 | 0.15762 | 0.15762 | 0.0 | 0.33 Other | | 0.06609 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20745e+06 ave 1.20745e+06 max 1.20745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207450 Ave neighs/atom = 603.725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.663588372756, Press = -1.85228650787373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8214.4792 -8214.4792 -8282.9854 -8282.9854 265.12609 265.12609 23635.858 23635.858 2539.1247 2539.1247 31000 -8212.3316 -8212.3316 -8283.387 -8283.387 274.9917 274.9917 23670.319 23670.319 174.22417 174.22417 Loop time of 41.689 on 1 procs for 1000 steps with 2000 atoms Performance: 2.072 ns/day, 11.580 hours/ns, 23.987 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.443 | 41.443 | 41.443 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08357 | 0.08357 | 0.08357 | 0.0 | 0.20 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.14353 | 0.14353 | 0.14353 | 0.0 | 0.34 Other | | 0.01887 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20952e+06 ave 1.20952e+06 max 1.20952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209522 Ave neighs/atom = 604.761 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.632879385854, Press = 1.27427209345206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8212.3316 -8212.3316 -8283.387 -8283.387 274.9917 274.9917 23670.319 23670.319 174.22417 174.22417 32000 -8212.6732 -8212.6732 -8282.719 -8282.719 271.08467 271.08467 23683.843 23683.843 -804.19828 -804.19828 Loop time of 42.6699 on 1 procs for 1000 steps with 2000 atoms Performance: 2.025 ns/day, 11.853 hours/ns, 23.436 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.411 | 42.411 | 42.411 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083591 | 0.083591 | 0.083591 | 0.0 | 0.20 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.1563 | 0.1563 | 0.1563 | 0.0 | 0.37 Other | | 0.01909 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20872e+06 ave 1.20872e+06 max 1.20872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208716 Ave neighs/atom = 604.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.650537192487, Press = -0.841797488342013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8212.6732 -8212.6732 -8282.719 -8282.719 271.08467 271.08467 23683.843 23683.843 -804.19828 -804.19828 33000 -8211.2486 -8211.2486 -8281.622 -8281.622 272.35233 272.35233 23669.197 23669.197 445.67972 445.67972 Loop time of 45.9277 on 1 procs for 1000 steps with 2000 atoms Performance: 1.881 ns/day, 12.758 hours/ns, 21.773 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.633 | 45.633 | 45.633 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17022 | 0.17022 | 0.17022 | 0.0 | 0.37 Other | | 0.02311 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20878e+06 ave 1.20878e+06 max 1.20878e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208776 Ave neighs/atom = 604.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.725981177406, Press = -0.696911794780816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8211.2486 -8211.2486 -8281.622 -8281.622 272.35233 272.35233 23669.197 23669.197 445.67972 445.67972 34000 -8213.547 -8213.547 -8285.1315 -8285.1315 277.03963 277.03963 23673.509 23673.509 -314.09563 -314.09563 Loop time of 50.5683 on 1 procs for 1000 steps with 2000 atoms Performance: 1.709 ns/day, 14.047 hours/ns, 19.775 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.244 | 50.244 | 50.244 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13164 | 0.13164 | 0.13164 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17411 | 0.17411 | 0.17411 | 0.0 | 0.34 Other | | 0.01866 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20861e+06 ave 1.20861e+06 max 1.20861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208610 Ave neighs/atom = 604.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.70199563408, Press = -0.301461874672161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8213.547 -8213.547 -8285.1315 -8285.1315 277.03963 277.03963 23673.509 23673.509 -314.09563 -314.09563 35000 -8210.5592 -8210.5592 -8282.8498 -8282.8498 279.77198 279.77198 23671.193 23671.193 195.91997 195.91997 Loop time of 46.1206 on 1 procs for 1000 steps with 2000 atoms Performance: 1.873 ns/day, 12.811 hours/ns, 21.682 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.846 | 45.846 | 45.846 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098469 | 0.098469 | 0.098469 | 0.0 | 0.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15729 | 0.15729 | 0.15729 | 0.0 | 0.34 Other | | 0.01916 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20902e+06 ave 1.20902e+06 max 1.20902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209020 Ave neighs/atom = 604.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.693430175788, Press = -1.12663588256684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8210.5592 -8210.5592 -8282.8498 -8282.8498 279.77198 279.77198 23671.193 23671.193 195.91997 195.91997 36000 -8214.0043 -8214.0043 -8283.69 -8283.69 269.69081 269.69081 23649.231 23649.231 1492.3447 1492.3447 Loop time of 40.7436 on 1 procs for 1000 steps with 2000 atoms Performance: 2.121 ns/day, 11.318 hours/ns, 24.544 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.436 | 40.436 | 40.436 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11821 | 0.11821 | 0.11821 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14411 | 0.14411 | 0.14411 | 0.0 | 0.35 Other | | 0.04517 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20897e+06 ave 1.20897e+06 max 1.20897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208968 Ave neighs/atom = 604.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.67977871835, Press = 0.317293204624345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8214.0043 -8214.0043 -8283.69 -8283.69 269.69081 269.69081 23649.231 23649.231 1492.3447 1492.3447 37000 -8211.2693 -8211.2693 -8281.7659 -8281.7659 272.82918 272.82918 23702.672 23702.672 -1972.4423 -1972.4423 Loop time of 44.7515 on 1 procs for 1000 steps with 2000 atoms Performance: 1.931 ns/day, 12.431 hours/ns, 22.346 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.448 | 44.448 | 44.448 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10547 | 0.10547 | 0.10547 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15382 | 0.15382 | 0.15382 | 0.0 | 0.34 Other | | 0.04469 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20905e+06 ave 1.20905e+06 max 1.20905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209054 Ave neighs/atom = 604.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.659644916604, Press = 0.402168074439931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8211.2693 -8211.2693 -8281.7659 -8281.7659 272.82918 272.82918 23702.672 23702.672 -1972.4423 -1972.4423 38000 -8211.3864 -8211.3864 -8281.6673 -8281.6673 271.99433 271.99433 23683.406 23683.406 -616.18732 -616.18732 Loop time of 46.8528 on 1 procs for 1000 steps with 2000 atoms Performance: 1.844 ns/day, 13.015 hours/ns, 21.343 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.533 | 46.533 | 46.533 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12843 | 0.12843 | 0.12843 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15854 | 0.15854 | 0.15854 | 0.0 | 0.34 Other | | 0.03239 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2078e+06 ave 1.2078e+06 max 1.2078e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207802 Ave neighs/atom = 603.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.600969311181, Press = -3.27582265519928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8211.3864 -8211.3864 -8281.6673 -8281.6673 271.99433 271.99433 23683.406 23683.406 -616.18732 -616.18732 39000 -8214.5028 -8214.5028 -8283.8901 -8283.8901 268.53605 268.53605 23638.922 23638.922 2238.6789 2238.6789 Loop time of 41.7182 on 1 procs for 1000 steps with 2000 atoms Performance: 2.071 ns/day, 11.588 hours/ns, 23.970 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.455 | 41.455 | 41.455 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099495 | 0.099495 | 0.099495 | 0.0 | 0.24 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.14464 | 0.14464 | 0.14464 | 0.0 | 0.35 Other | | 0.01893 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20887e+06 ave 1.20887e+06 max 1.20887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208868 Ave neighs/atom = 604.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.536124676601, Press = -0.102746658870624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8214.5028 -8214.5028 -8283.8901 -8283.8901 268.53605 268.53605 23638.922 23638.922 2238.6789 2238.6789 40000 -8210.8442 -8210.8442 -8280.2002 -8280.2002 268.41479 268.41479 23684.079 23684.079 -543.08919 -543.08919 Loop time of 46.1629 on 1 procs for 1000 steps with 2000 atoms Performance: 1.872 ns/day, 12.823 hours/ns, 21.662 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.858 | 45.858 | 45.858 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1251 | 0.1251 | 0.1251 | 0.0 | 0.27 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14541 | 0.14541 | 0.14541 | 0.0 | 0.31 Other | | 0.03401 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20979e+06 ave 1.20979e+06 max 1.20979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209788 Ave neighs/atom = 604.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.528151402889, Press = 0.130944729826257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8210.8442 -8210.8442 -8280.2002 -8280.2002 268.41479 268.41479 23684.079 23684.079 -543.08919 -543.08919 41000 -8213.4004 -8213.4004 -8285.1042 -8285.1042 277.50091 277.50091 23676.131 23676.131 -505.93621 -505.93621 Loop time of 39.9775 on 1 procs for 1000 steps with 2000 atoms Performance: 2.161 ns/day, 11.105 hours/ns, 25.014 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.686 | 39.686 | 39.686 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11442 | 0.11442 | 0.11442 | 0.0 | 0.29 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.15727 | 0.15727 | 0.15727 | 0.0 | 0.39 Other | | 0.01941 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20799e+06 ave 1.20799e+06 max 1.20799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207994 Ave neighs/atom = 603.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.558407661834, Press = -0.819131118704437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8213.4004 -8213.4004 -8285.1042 -8285.1042 277.50091 277.50091 23676.131 23676.131 -505.93621 -505.93621 42000 -8212.4519 -8212.4519 -8283.4253 -8283.4253 274.6744 274.6744 23659.406 23659.406 907.39254 907.39254 Loop time of 40.8208 on 1 procs for 1000 steps with 2000 atoms Performance: 2.117 ns/day, 11.339 hours/ns, 24.497 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.56 | 40.56 | 40.56 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097103 | 0.097103 | 0.097103 | 0.0 | 0.24 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.13205 | 0.13205 | 0.13205 | 0.0 | 0.32 Other | | 0.03183 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20852e+06 ave 1.20852e+06 max 1.20852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208516 Ave neighs/atom = 604.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.617071533061, Press = -0.717791837764114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8212.4519 -8212.4519 -8283.4253 -8283.4253 274.6744 274.6744 23659.406 23659.406 907.39254 907.39254 43000 -8210.0017 -8210.0017 -8281.9039 -8281.9039 278.2691 278.2691 23675.236 23675.236 -4.3169205 -4.3169205 Loop time of 42.6429 on 1 procs for 1000 steps with 2000 atoms Performance: 2.026 ns/day, 11.845 hours/ns, 23.451 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.35 | 42.35 | 42.35 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11528 | 0.11528 | 0.11528 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.1521 | 0.1521 | 0.1521 | 0.0 | 0.36 Other | | 0.02529 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20846e+06 ave 1.20846e+06 max 1.20846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208456 Ave neighs/atom = 604.228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.636316978155, Press = 0.289204535886279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8210.0017 -8210.0017 -8281.9039 -8281.9039 278.2691 278.2691 23675.236 23675.236 -4.3169205 -4.3169205 44000 -8213.309 -8213.309 -8283.6755 -8283.6755 272.32563 272.32563 23697.914 23697.914 -1902.0063 -1902.0063 Loop time of 39.7702 on 1 procs for 1000 steps with 2000 atoms Performance: 2.172 ns/day, 11.047 hours/ns, 25.144 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.521 | 39.521 | 39.521 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097634 | 0.097634 | 0.097634 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.11924 | 0.11924 | 0.11924 | 0.0 | 0.30 Other | | 0.03212 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20768e+06 ave 1.20768e+06 max 1.20768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207684 Ave neighs/atom = 603.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.673485377779, Press = -1.04265314849883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8213.309 -8213.309 -8283.6755 -8283.6755 272.32563 272.32563 23697.914 23697.914 -1902.0063 -1902.0063 45000 -8211.8825 -8211.8825 -8282.9644 -8282.9644 275.09416 275.09416 23649.971 23649.971 1639.4949 1639.4949 Loop time of 44.1942 on 1 procs for 1000 steps with 2000 atoms Performance: 1.955 ns/day, 12.276 hours/ns, 22.627 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.846 | 43.846 | 43.846 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13799 | 0.13799 | 0.13799 | 0.0 | 0.31 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.19118 | 0.19118 | 0.19118 | 0.0 | 0.43 Other | | 0.01914 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2079e+06 ave 1.2079e+06 max 1.2079e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207904 Ave neighs/atom = 603.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.62455702295, Press = -1.85148945410247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8211.8825 -8211.8825 -8282.9644 -8282.9644 275.09416 275.09416 23649.971 23649.971 1639.4949 1639.4949 46000 -8216.0161 -8216.0161 -8285.6482 -8285.6482 269.48327 269.48327 23645.684 23645.684 1523.0242 1523.0242 Loop time of 37.5129 on 1 procs for 1000 steps with 2000 atoms Performance: 2.303 ns/day, 10.420 hours/ns, 26.657 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.279 | 37.279 | 37.279 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084832 | 0.084832 | 0.084832 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12874 | 0.12874 | 0.12874 | 0.0 | 0.34 Other | | 0.02042 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20907e+06 ave 1.20907e+06 max 1.20907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209066 Ave neighs/atom = 604.533 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.550410046151, Press = 1.19226540615613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8216.0161 -8216.0161 -8285.6482 -8285.6482 269.48327 269.48327 23645.684 23645.684 1523.0242 1523.0242 47000 -8212.4416 -8212.4416 -8284.0133 -8284.0133 276.98995 276.98995 23738.747 23738.747 -4778.6748 -4778.6748 Loop time of 41.5562 on 1 procs for 1000 steps with 2000 atoms Performance: 2.079 ns/day, 11.543 hours/ns, 24.064 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.279 | 41.279 | 41.279 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092179 | 0.092179 | 0.092179 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14242 | 0.14242 | 0.14242 | 0.0 | 0.34 Other | | 0.04284 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20953e+06 ave 1.20953e+06 max 1.20953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209534 Ave neighs/atom = 604.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.543037931495, Press = -0.626811483637485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8212.4416 -8212.4416 -8284.0133 -8284.0133 276.98995 276.98995 23738.747 23738.747 -4778.6748 -4778.6748 48000 -8216.6572 -8216.6572 -8286.0428 -8286.0428 268.52936 268.52936 23651.719 23651.719 981.08983 981.08983 Loop time of 36.1829 on 1 procs for 1000 steps with 2000 atoms Performance: 2.388 ns/day, 10.051 hours/ns, 27.637 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.932 | 35.932 | 35.932 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1109 | 0.1109 | 0.1109 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12012 | 0.12012 | 0.12012 | 0.0 | 0.33 Other | | 0.01954 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20671e+06 ave 1.20671e+06 max 1.20671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206712 Ave neighs/atom = 603.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.514757349696, Press = -2.20506180064371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8216.6572 -8216.6572 -8286.0428 -8286.0428 268.52936 268.52936 23651.719 23651.719 981.08983 981.08983 49000 -8211.0945 -8211.0945 -8283.1188 -8283.1188 278.7413 278.7413 23654.203 23654.203 1356.6234 1356.6234 Loop time of 39.4911 on 1 procs for 1000 steps with 2000 atoms Performance: 2.188 ns/day, 10.970 hours/ns, 25.322 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.231 | 39.231 | 39.231 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097004 | 0.097004 | 0.097004 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14405 | 0.14405 | 0.14405 | 0.0 | 0.36 Other | | 0.01894 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20966e+06 ave 1.20966e+06 max 1.20966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209662 Ave neighs/atom = 604.831 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.458141375118, Press = 0.580154932217883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8211.0945 -8211.0945 -8283.1188 -8283.1188 278.7413 278.7413 23654.203 23654.203 1356.6234 1356.6234 50000 -8212.5008 -8212.5008 -8283.0261 -8283.0261 272.94012 272.94012 23690.349 23690.349 -1243.2167 -1243.2167 Loop time of 38.6997 on 1 procs for 1000 steps with 2000 atoms Performance: 2.233 ns/day, 10.750 hours/ns, 25.840 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.399 | 38.399 | 38.399 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13487 | 0.13487 | 0.13487 | 0.0 | 0.35 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.14668 | 0.14668 | 0.14668 | 0.0 | 0.38 Other | | 0.01929 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21047e+06 ave 1.21047e+06 max 1.21047e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210474 Ave neighs/atom = 605.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.459159083771, Press = -0.0990027615315782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8212.5008 -8212.5008 -8283.0261 -8283.0261 272.94012 272.94012 23690.349 23690.349 -1243.2167 -1243.2167 51000 -8213.4475 -8213.4475 -8283.1757 -8283.1757 269.85555 269.85555 23666.544 23666.544 339.28255 339.28255 Loop time of 44.1515 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.264 hours/ns, 22.649 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.856 | 43.856 | 43.856 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099392 | 0.099392 | 0.099392 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17031 | 0.17031 | 0.17031 | 0.0 | 0.39 Other | | 0.02566 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20889e+06 ave 1.20889e+06 max 1.20889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208886 Ave neighs/atom = 604.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.510296991449, Press = -0.993118218511479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8213.4475 -8213.4475 -8283.1757 -8283.1757 269.85555 269.85555 23666.544 23666.544 339.28255 339.28255 52000 -8212.9355 -8212.9355 -8283.6816 -8283.6816 273.79454 273.79454 23643.096 23643.096 1996.3989 1996.3989 Loop time of 42.3856 on 1 procs for 1000 steps with 2000 atoms Performance: 2.038 ns/day, 11.774 hours/ns, 23.593 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.136 | 42.136 | 42.136 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091341 | 0.091341 | 0.091341 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13972 | 0.13972 | 0.13972 | 0.0 | 0.33 Other | | 0.01888 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20971e+06 ave 1.20971e+06 max 1.20971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209714 Ave neighs/atom = 604.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.49161047875, Press = 0.196663191789698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8212.9355 -8212.9355 -8283.6816 -8283.6816 273.79454 273.79454 23643.096 23643.096 1996.3989 1996.3989 53000 -8216.8554 -8216.8554 -8286.687 -8286.687 270.25549 270.25549 23704.01 23704.01 -2770.8535 -2770.8535 Loop time of 38.7867 on 1 procs for 1000 steps with 2000 atoms Performance: 2.228 ns/day, 10.774 hours/ns, 25.782 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.512 | 38.512 | 38.512 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11088 | 0.11088 | 0.11088 | 0.0 | 0.29 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.14513 | 0.14513 | 0.14513 | 0.0 | 0.37 Other | | 0.01905 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2104e+06 ave 1.2104e+06 max 1.2104e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210400 Ave neighs/atom = 605.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.483176116346, Press = 0.856657750025461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8216.8554 -8216.8554 -8286.687 -8286.687 270.25549 270.25549 23704.01 23704.01 -2770.8535 -2770.8535 54000 -8211.5955 -8211.5955 -8282.0077 -8282.0077 272.50271 272.50271 23686.227 23686.227 -830.52403 -830.52403 Loop time of 33.8953 on 1 procs for 1000 steps with 2000 atoms Performance: 2.549 ns/day, 9.415 hours/ns, 29.503 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.672 | 33.672 | 33.672 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086485 | 0.086485 | 0.086485 | 0.0 | 0.26 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.118 | 0.118 | 0.118 | 0.0 | 0.35 Other | | 0.01863 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20767e+06 ave 1.20767e+06 max 1.20767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207670 Ave neighs/atom = 603.835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.444575391575, Press = -1.72834964587867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8211.5955 -8211.5955 -8282.0077 -8282.0077 272.50271 272.50271 23686.227 23686.227 -830.52403 -830.52403 55000 -8213.1102 -8213.1102 -8282.7857 -8282.7857 269.65114 269.65114 23641.003 23641.003 2238.2316 2238.2316 Loop time of 38.4781 on 1 procs for 1000 steps with 2000 atoms Performance: 2.245 ns/day, 10.688 hours/ns, 25.989 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.204 | 38.204 | 38.204 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083914 | 0.083914 | 0.083914 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.1578 | 0.1578 | 0.1578 | 0.0 | 0.41 Other | | 0.03285 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20766e+06 ave 1.20766e+06 max 1.20766e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207664 Ave neighs/atom = 603.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.396142666189, Press = 0.133176615316935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8213.1102 -8213.1102 -8282.7857 -8282.7857 269.65114 269.65114 23641.003 23641.003 2238.2316 2238.2316 56000 -8208.2811 -8208.2811 -8279.5289 -8279.5289 275.73612 275.73612 23695.582 23695.582 -1168.3064 -1168.3064 Loop time of 40.0178 on 1 procs for 1000 steps with 2000 atoms Performance: 2.159 ns/day, 11.116 hours/ns, 24.989 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.745 | 39.745 | 39.745 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11013 | 0.11013 | 0.11013 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13128 | 0.13128 | 0.13128 | 0.0 | 0.33 Other | | 0.03185 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20926e+06 ave 1.20926e+06 max 1.20926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209262 Ave neighs/atom = 604.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.399794556727, Press = 0.0594711549421957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8208.2811 -8208.2811 -8279.5289 -8279.5289 275.73612 275.73612 23695.582 23695.582 -1168.3064 -1168.3064 57000 -8213.4139 -8213.4139 -8283.4996 -8283.4996 271.23898 271.23898 23678.092 23678.092 -455.90931 -455.90931 Loop time of 43.9459 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.207 hours/ns, 22.755 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.66 | 43.66 | 43.66 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13013 | 0.13013 | 0.13013 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13692 | 0.13692 | 0.13692 | 0.0 | 0.31 Other | | 0.01912 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20691e+06 ave 1.20691e+06 max 1.20691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206908 Ave neighs/atom = 603.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.415885141103, Press = -1.14953815364485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8213.4139 -8213.4139 -8283.4996 -8283.4996 271.23898 271.23898 23678.092 23678.092 -455.90931 -455.90931 58000 -8209.368 -8209.368 -8281.8494 -8281.8494 280.51046 280.51046 23645.046 23645.046 2210.5166 2210.5166 Loop time of 36.1471 on 1 procs for 1000 steps with 2000 atoms Performance: 2.390 ns/day, 10.041 hours/ns, 27.665 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.915 | 35.915 | 35.915 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083255 | 0.083255 | 0.083255 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12975 | 0.12975 | 0.12975 | 0.0 | 0.36 Other | | 0.01864 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20763e+06 ave 1.20763e+06 max 1.20763e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207630 Ave neighs/atom = 603.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.449623138144, Press = -0.146113416975789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8209.368 -8209.368 -8281.8494 -8281.8494 280.51046 280.51046 23645.046 23645.046 2210.5166 2210.5166 59000 -8212.4132 -8212.4132 -8282.4928 -8282.4928 271.21561 271.21561 23682.553 23682.553 -721.18223 -721.18223 Loop time of 39.0575 on 1 procs for 1000 steps with 2000 atoms Performance: 2.212 ns/day, 10.849 hours/ns, 25.603 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.802 | 38.802 | 38.802 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084155 | 0.084155 | 0.084155 | 0.0 | 0.22 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.15288 | 0.15288 | 0.15288 | 0.0 | 0.39 Other | | 0.01882 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20853e+06 ave 1.20853e+06 max 1.20853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208526 Ave neighs/atom = 604.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.437302860242, Press = 0.689929378137648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8212.4132 -8212.4132 -8282.4928 -8282.4928 271.21561 271.21561 23682.553 23682.553 -721.18223 -721.18223 60000 -8213.0242 -8213.0242 -8282.6441 -8282.6441 269.43605 269.43605 23696.918 23696.918 -1750.5042 -1750.5042 Loop time of 39.8723 on 1 procs for 1000 steps with 2000 atoms Performance: 2.167 ns/day, 11.076 hours/ns, 25.080 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.597 | 39.597 | 39.597 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11155 | 0.11155 | 0.11155 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13187 | 0.13187 | 0.13187 | 0.0 | 0.33 Other | | 0.0319 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20811e+06 ave 1.20811e+06 max 1.20811e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208106 Ave neighs/atom = 604.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.439337832086, Press = -1.03600156384443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8213.0242 -8213.0242 -8282.6441 -8282.6441 269.43605 269.43605 23696.918 23696.918 -1750.5042 -1750.5042 61000 -8214.9625 -8214.9625 -8283.8588 -8283.8588 266.63571 266.63571 23638.846 23638.846 2187.8227 2187.8227 Loop time of 38.0616 on 1 procs for 1000 steps with 2000 atoms Performance: 2.270 ns/day, 10.573 hours/ns, 26.273 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.815 | 37.815 | 37.815 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10496 | 0.10496 | 0.10496 | 0.0 | 0.28 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.1228 | 0.1228 | 0.1228 | 0.0 | 0.32 Other | | 0.01909 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20677e+06 ave 1.20677e+06 max 1.20677e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206770 Ave neighs/atom = 603.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.436467387256, Press = -0.443699593778148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8214.9625 -8214.9625 -8283.8588 -8283.8588 266.63571 266.63571 23638.846 23638.846 2187.8227 2187.8227 62000 -8212.2585 -8212.2585 -8283.2443 -8283.2443 274.72234 274.72234 23673.524 23673.524 -112.2144 -112.2144 Loop time of 42.1685 on 1 procs for 1000 steps with 2000 atoms Performance: 2.049 ns/day, 11.713 hours/ns, 23.714 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.907 | 41.907 | 41.907 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098008 | 0.098008 | 0.098008 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14405 | 0.14405 | 0.14405 | 0.0 | 0.34 Other | | 0.01893 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20973e+06 ave 1.20973e+06 max 1.20973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209732 Ave neighs/atom = 604.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.428752477835, Press = 0.707392285710539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8212.2585 -8212.2585 -8283.2443 -8283.2443 274.72234 274.72234 23673.524 23673.524 -112.2144 -112.2144 63000 -8210.7227 -8210.7227 -8283.3374 -8283.3374 281.02643 281.02643 23699.728 23699.728 -1901.7629 -1901.7629 Loop time of 37.067 on 1 procs for 1000 steps with 2000 atoms Performance: 2.331 ns/day, 10.296 hours/ns, 26.978 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.764 | 36.764 | 36.764 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1133 | 0.1133 | 0.1133 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15764 | 0.15764 | 0.15764 | 0.0 | 0.43 Other | | 0.032 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20756e+06 ave 1.20756e+06 max 1.20756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207564 Ave neighs/atom = 603.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.467557912094, Press = -0.542256628864422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8210.7227 -8210.7227 -8283.3374 -8283.3374 281.02643 281.02643 23699.728 23699.728 -1901.7629 -1901.7629 64000 -8212.0751 -8212.0751 -8285.6085 -8285.6085 284.5822 284.5822 23665.368 23665.368 265.58054 265.58054 Loop time of 41.0869 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.413 hours/ns, 24.339 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.75 | 40.75 | 40.75 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12558 | 0.12558 | 0.12558 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.17485 | 0.17485 | 0.17485 | 0.0 | 0.43 Other | | 0.03621 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20671e+06 ave 1.20671e+06 max 1.20671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206710 Ave neighs/atom = 603.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.467407722068, Press = -0.720838215294507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8212.0751 -8212.0751 -8285.6085 -8285.6085 284.5822 284.5822 23665.368 23665.368 265.58054 265.58054 65000 -8211.4689 -8211.4689 -8283.7984 -8283.7984 279.9224 279.9224 23664.16 23664.16 542.24135 542.24135 Loop time of 40.6402 on 1 procs for 1000 steps with 2000 atoms Performance: 2.126 ns/day, 11.289 hours/ns, 24.606 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.389 | 40.389 | 40.389 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099183 | 0.099183 | 0.099183 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13314 | 0.13314 | 0.13314 | 0.0 | 0.33 Other | | 0.01923 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20842e+06 ave 1.20842e+06 max 1.20842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208422 Ave neighs/atom = 604.211 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.447007182252, Press = 0.216744407396167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8211.4689 -8211.4689 -8283.7984 -8283.7984 279.9224 279.9224 23664.16 23664.16 542.24135 542.24135 66000 -8215.7368 -8215.7368 -8285.5782 -8285.5782 270.29313 270.29313 23689.685 23689.685 -1600.3265 -1600.3265 Loop time of 38.1638 on 1 procs for 1000 steps with 2000 atoms Performance: 2.264 ns/day, 10.601 hours/ns, 26.203 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.924 | 37.924 | 37.924 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10112 | 0.10112 | 0.10112 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.11988 | 0.11988 | 0.11988 | 0.0 | 0.31 Other | | 0.01915 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20781e+06 ave 1.20781e+06 max 1.20781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207810 Ave neighs/atom = 603.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.409761179187, Press = -0.446267972694219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8215.7368 -8215.7368 -8285.5782 -8285.5782 270.29313 270.29313 23689.685 23689.685 -1600.3265 -1600.3265 67000 -8211.7201 -8211.7201 -8283.6109 -8283.6109 278.22485 278.22485 23656.998 23656.998 1104.9022 1104.9022 Loop time of 43.1018 on 1 procs for 1000 steps with 2000 atoms Performance: 2.005 ns/day, 11.973 hours/ns, 23.201 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.842 | 42.842 | 42.842 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097004 | 0.097004 | 0.097004 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14335 | 0.14335 | 0.14335 | 0.0 | 0.33 Other | | 0.0189 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20738e+06 ave 1.20738e+06 max 1.20738e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207376 Ave neighs/atom = 603.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.40426212758, Press = -1.42400780811535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8211.7201 -8211.7201 -8283.6109 -8283.6109 278.22485 278.22485 23656.998 23656.998 1104.9022 1104.9022 68000 -8212.8645 -8212.8645 -8283.816 -8283.816 274.58969 274.58969 23632.76 23632.76 2785.0784 2785.0784 Loop time of 40.9749 on 1 procs for 1000 steps with 2000 atoms Performance: 2.109 ns/day, 11.382 hours/ns, 24.405 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.661 | 40.661 | 40.661 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11051 | 0.11051 | 0.11051 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18439 | 0.18439 | 0.18439 | 0.0 | 0.45 Other | | 0.01911 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2086e+06 ave 1.2086e+06 max 1.2086e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208602 Ave neighs/atom = 604.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.398738013554, Press = 1.1549589232638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8212.8645 -8212.8645 -8283.816 -8283.816 274.58969 274.58969 23632.76 23632.76 2785.0784 2785.0784 69000 -8212.9933 -8212.9933 -8280.9818 -8280.9818 263.12279 263.12279 23696.042 23696.042 -1443.1718 -1443.1718 Loop time of 40.838 on 1 procs for 1000 steps with 2000 atoms Performance: 2.116 ns/day, 11.344 hours/ns, 24.487 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.571 | 40.571 | 40.571 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10244 | 0.10244 | 0.10244 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13226 | 0.13226 | 0.13226 | 0.0 | 0.32 Other | | 0.03212 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20939e+06 ave 1.20939e+06 max 1.20939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209386 Ave neighs/atom = 604.693 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.407187614755, Press = 0.112834649733164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8212.9933 -8212.9933 -8280.9818 -8280.9818 263.12279 263.12279 23696.042 23696.042 -1443.1718 -1443.1718 70000 -8214.7529 -8214.7529 -8283.4567 -8283.4567 265.89094 265.89094 23677.366 23677.366 -470.71233 -470.71233 Loop time of 38.9124 on 1 procs for 1000 steps with 2000 atoms Performance: 2.220 ns/day, 10.809 hours/ns, 25.699 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.662 | 38.662 | 38.662 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097739 | 0.097739 | 0.097739 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1333 | 0.1333 | 0.1333 | 0.0 | 0.34 Other | | 0.01919 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20731e+06 ave 1.20731e+06 max 1.20731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207314 Ave neighs/atom = 603.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.357972346713, Press = -0.753350805682992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8214.7529 -8214.7529 -8283.4567 -8283.4567 265.89094 265.89094 23677.366 23677.366 -470.71233 -470.71233 71000 -8214.0395 -8214.0395 -8284.531 -8284.531 272.80949 272.80949 23646.636 23646.636 1635.9823 1635.9823 Loop time of 44.4906 on 1 procs for 1000 steps with 2000 atoms Performance: 1.942 ns/day, 12.358 hours/ns, 22.477 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.184 | 44.184 | 44.184 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12377 | 0.12377 | 0.12377 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13692 | 0.13692 | 0.13692 | 0.0 | 0.31 Other | | 0.04556 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20819e+06 ave 1.20819e+06 max 1.20819e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208194 Ave neighs/atom = 604.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 23672.3222645945 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0