# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863645777106285*${_u_distance} variable latticeconst_converted equal 2.863645777106285*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86364577710629 Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23483.2330864207 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2330864207/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2330864207/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2330864207/(1*1*${_u_distance}) variable V0_metal equal 23483.2330864207/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.2330864207*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.2330864207 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8509.8399 -8509.8399 -8580.4194 -8580.4194 273.15 273.15 23483.233 23483.233 3210.2838 3210.2838 1000 -8436.3395 -8436.3395 -8504.0388 -8504.0388 262.0035 262.0035 23734.657 23734.657 -1570.3083 -1570.3083 Loop time of 62.6987 on 1 procs for 1000 steps with 2000 atoms Performance: 1.378 ns/day, 17.416 hours/ns, 15.949 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.564 | 62.564 | 62.564 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027421 | 0.027421 | 0.027421 | 0.0 | 0.04 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.083063 | 0.083063 | 0.083063 | 0.0 | 0.13 Other | | 0.02393 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176000.0 ave 176000 max 176000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176000 Ave neighs/atom = 88.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8436.3395 -8436.3395 -8504.0388 -8504.0388 262.0035 262.0035 23734.657 23734.657 -1570.3083 -1570.3083 2000 -8436.5125 -8436.5125 -8505.6925 -8505.6925 267.73354 267.73354 23709.968 23709.968 -26.550907 -26.550907 Loop time of 72.5497 on 1 procs for 1000 steps with 2000 atoms Performance: 1.191 ns/day, 20.153 hours/ns, 13.784 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.416 | 72.416 | 72.416 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038963 | 0.038963 | 0.038963 | 0.0 | 0.05 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.084121 | 0.084121 | 0.084121 | 0.0 | 0.12 Other | | 0.01105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191112.0 ave 191112 max 191112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191112 Ave neighs/atom = 95.556000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8436.5125 -8436.5125 -8505.6925 -8505.6925 267.73354 267.73354 23709.968 23709.968 -26.550907 -26.550907 3000 -8437.8435 -8437.8435 -8506.7127 -8506.7127 266.531 266.531 23700.481 23700.481 491.86829 491.86829 Loop time of 76.2902 on 1 procs for 1000 steps with 2000 atoms Performance: 1.133 ns/day, 21.192 hours/ns, 13.108 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.119 | 76.119 | 76.119 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026144 | 0.026144 | 0.026144 | 0.0 | 0.03 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.13355 | 0.13355 | 0.13355 | 0.0 | 0.18 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191696.0 ave 191696 max 191696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191696 Ave neighs/atom = 95.848000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8437.8435 -8437.8435 -8506.7127 -8506.7127 266.531 266.531 23700.481 23700.481 491.86829 491.86829 4000 -8435.1225 -8435.1225 -8506.4716 -8506.4716 276.12865 276.12865 23721.225 23721.225 -764.57994 -764.57994 Loop time of 77.4199 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.506 hours/ns, 12.917 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.261 | 77.261 | 77.261 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025848 | 0.025848 | 0.025848 | 0.0 | 0.03 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.12231 | 0.12231 | 0.12231 | 0.0 | 0.16 Other | | 0.01117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192080.0 ave 192080 max 192080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192080 Ave neighs/atom = 96.040000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8435.1225 -8435.1225 -8506.4716 -8506.4716 276.12865 276.12865 23721.225 23721.225 -764.57994 -764.57994 5000 -8438.4525 -8438.4525 -8506.4627 -8506.4627 263.20682 263.20682 23687.763 23687.763 1310.5979 1310.5979 Loop time of 75.8503 on 1 procs for 1000 steps with 2000 atoms Performance: 1.139 ns/day, 21.070 hours/ns, 13.184 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.729 | 75.729 | 75.729 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025964 | 0.025964 | 0.025964 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.083789 | 0.083789 | 0.083789 | 0.0 | 0.11 Other | | 0.01098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191678.0 ave 191678 max 191678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191678 Ave neighs/atom = 95.839000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.103000965696, Press = -535.050972742693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8438.4525 -8438.4525 -8506.4627 -8506.4627 263.20682 263.20682 23687.763 23687.763 1310.5979 1310.5979 6000 -8436.4876 -8436.4876 -8506.6797 -8506.6797 271.65079 271.65079 23718.704 23718.704 -759.66627 -759.66627 Loop time of 79.3965 on 1 procs for 1000 steps with 2000 atoms Performance: 1.088 ns/day, 22.055 hours/ns, 12.595 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.237 | 79.237 | 79.237 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026492 | 0.026492 | 0.026492 | 0.0 | 0.03 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.12171 | 0.12171 | 0.12171 | 0.0 | 0.15 Other | | 0.01128 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192354.0 ave 192354 max 192354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192354 Ave neighs/atom = 96.177000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.661949226047, Press = 3.99038655149183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8436.4876 -8436.4876 -8506.6797 -8506.6797 271.65079 271.65079 23718.704 23718.704 -759.66627 -759.66627 7000 -8441.7439 -8441.7439 -8506.973 -8506.973 252.44328 252.44328 23732.22 23732.22 -1972.8406 -1972.8406 Loop time of 75.8669 on 1 procs for 1000 steps with 2000 atoms Performance: 1.139 ns/day, 21.074 hours/ns, 13.181 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.686 | 75.686 | 75.686 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026349 | 0.026349 | 0.026349 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.14388 | 0.14388 | 0.14388 | 0.0 | 0.19 Other | | 0.01102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191676.0 ave 191676 max 191676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191676 Ave neighs/atom = 95.838000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.433328753101, Press = -37.5397004418112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8441.7439 -8441.7439 -8506.973 -8506.973 252.44328 252.44328 23732.22 23732.22 -1972.8406 -1972.8406 8000 -8435.4437 -8435.4437 -8507.1042 -8507.1042 277.3333 277.3333 23667.509 23667.509 3101.1726 3101.1726 Loop time of 74.4805 on 1 procs for 1000 steps with 2000 atoms Performance: 1.160 ns/day, 20.689 hours/ns, 13.426 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.354 | 74.354 | 74.354 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025957 | 0.025957 | 0.025957 | 0.0 | 0.03 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.089213 | 0.089213 | 0.089213 | 0.0 | 0.12 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191434.0 ave 191434 max 191434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191434 Ave neighs/atom = 95.717000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.157335752646, Press = -21.1436631667962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8435.4437 -8435.4437 -8507.1042 -8507.1042 277.3333 277.3333 23667.509 23667.509 3101.1726 3101.1726 9000 -8438.2872 -8438.2872 -8508.3704 -8508.3704 271.22949 271.22949 23706.059 23706.059 -41.569274 -41.569274 Loop time of 77.2231 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.451 hours/ns, 12.949 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.099 | 77.099 | 77.099 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026024 | 0.026024 | 0.026024 | 0.0 | 0.03 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.087462 | 0.087462 | 0.087462 | 0.0 | 0.11 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193002.0 ave 193002 max 193002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193002 Ave neighs/atom = 96.501000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.928230640036, Press = 6.11437114966166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8438.2872 -8438.2872 -8508.3704 -8508.3704 271.22949 271.22949 23706.059 23706.059 -41.569274 -41.569274 10000 -8434.7076 -8434.7076 -8505.9178 -8505.9178 275.5911 275.5911 23728.951 23728.951 -1203.2661 -1203.2661 Loop time of 76.2805 on 1 procs for 1000 steps with 2000 atoms Performance: 1.133 ns/day, 21.189 hours/ns, 13.110 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.139 | 76.139 | 76.139 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025819 | 0.025819 | 0.025819 | 0.0 | 0.03 Output | 2.21e-05 | 2.21e-05 | 2.21e-05 | 0.0 | 0.00 Modify | 0.091015 | 0.091015 | 0.091015 | 0.0 | 0.12 Other | | 0.02449 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192122.0 ave 192122 max 192122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192122 Ave neighs/atom = 96.061000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.132948732575, Press = -11.597152325167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8434.7076 -8434.7076 -8505.9178 -8505.9178 275.5911 275.5911 23728.951 23728.951 -1203.2661 -1203.2661 11000 -8436.8126 -8436.8126 -8508.4529 -8508.4529 277.25526 277.25526 23686.407 23686.407 1384.3462 1384.3462 Loop time of 74.2699 on 1 procs for 1000 steps with 2000 atoms Performance: 1.163 ns/day, 20.631 hours/ns, 13.464 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.146 | 74.146 | 74.146 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026044 | 0.026044 | 0.026044 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.086913 | 0.086913 | 0.086913 | 0.0 | 0.12 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191466.0 ave 191466 max 191466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191466 Ave neighs/atom = 95.733000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.356489648321, Press = -8.46292547851608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8436.8126 -8436.8126 -8508.4529 -8508.4529 277.25526 277.25526 23686.407 23686.407 1384.3462 1384.3462 12000 -8437.3713 -8437.3713 -8507.0633 -8507.0633 269.71507 269.71507 23701.651 23701.651 525.58343 525.58343 Loop time of 73.5357 on 1 procs for 1000 steps with 2000 atoms Performance: 1.175 ns/day, 20.427 hours/ns, 13.599 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.41 | 73.41 | 73.41 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025984 | 0.025984 | 0.025984 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.08842 | 0.08842 | 0.08842 | 0.0 | 0.12 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192846.0 ave 192846 max 192846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192846 Ave neighs/atom = 96.423000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.529234008448, Press = 2.42148489464058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8437.3713 -8437.3713 -8507.0633 -8507.0633 269.71507 269.71507 23701.651 23701.651 525.58343 525.58343 13000 -8436.0671 -8436.0671 -8505.838 -8505.838 270.02068 270.02068 23760.731 23760.731 -3469.0669 -3469.0669 Loop time of 72.672 on 1 procs for 1000 steps with 2000 atoms Performance: 1.189 ns/day, 20.187 hours/ns, 13.760 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.537 | 72.537 | 72.537 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026014 | 0.026014 | 0.026014 | 0.0 | 0.04 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.098108 | 0.098108 | 0.098108 | 0.0 | 0.14 Other | | 0.01091 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192354.0 ave 192354 max 192354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192354 Ave neighs/atom = 96.177000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.503040109846, Press = -8.53042446185301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8436.0671 -8436.0671 -8505.838 -8505.838 270.02068 270.02068 23760.731 23760.731 -3469.0669 -3469.0669 14000 -8434.2206 -8434.2206 -8507.6449 -8507.6449 284.15962 284.15962 23676.065 23676.065 2355.212 2355.212 Loop time of 74.82 on 1 procs for 1000 steps with 2000 atoms Performance: 1.155 ns/day, 20.783 hours/ns, 13.365 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.695 | 74.695 | 74.695 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025932 | 0.025932 | 0.025932 | 0.0 | 0.03 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.088214 | 0.088214 | 0.088214 | 0.0 | 0.12 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190932.0 ave 190932 max 190932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190932 Ave neighs/atom = 95.466000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.540498595076, Press = -8.92469741378088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8434.2206 -8434.2206 -8507.6449 -8507.6449 284.15962 284.15962 23676.065 23676.065 2355.212 2355.212 15000 -8439.2637 -8439.2637 -8509.4173 -8509.4173 271.50186 271.50186 23698.868 23698.868 254.66668 254.66668 Loop time of 77.3393 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.483 hours/ns, 12.930 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.214 | 77.214 | 77.214 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025971 | 0.025971 | 0.025971 | 0.0 | 0.03 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.088322 | 0.088322 | 0.088322 | 0.0 | 0.11 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192908.0 ave 192908 max 192908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192908 Ave neighs/atom = 96.454000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.601459160659, Press = -0.0414434337907503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8439.2637 -8439.2637 -8509.4173 -8509.4173 271.50186 271.50186 23698.868 23698.868 254.66668 254.66668 16000 -8436.9404 -8436.9404 -8505.5704 -8505.5704 265.6052 265.6052 23717.659 23717.659 -381.97321 -381.97321 Loop time of 77.0306 on 1 procs for 1000 steps with 2000 atoms Performance: 1.122 ns/day, 21.397 hours/ns, 12.982 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.886 | 76.886 | 76.886 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025937 | 0.025937 | 0.025937 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.10774 | 0.10774 | 0.10774 | 0.0 | 0.14 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192422.0 ave 192422 max 192422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192422 Ave neighs/atom = 96.211000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.564155092443, Press = -1.6758852552941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8436.9404 -8436.9404 -8505.5704 -8505.5704 265.6052 265.6052 23717.659 23717.659 -381.97321 -381.97321 17000 -8433.8129 -8433.8129 -8504.9578 -8504.9578 275.33806 275.33806 23706.788 23706.788 669.58126 669.58126 Loop time of 78.3899 on 1 procs for 1000 steps with 2000 atoms Performance: 1.102 ns/day, 21.775 hours/ns, 12.757 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.215 | 78.215 | 78.215 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045921 | 0.045921 | 0.045921 | 0.0 | 0.06 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.087826 | 0.087826 | 0.087826 | 0.0 | 0.11 Other | | 0.04095 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191836.0 ave 191836 max 191836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191836 Ave neighs/atom = 95.918000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.799976956619, Press = -4.4726027378511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8433.8129 -8433.8129 -8504.9578 -8504.9578 275.33806 275.33806 23706.788 23706.788 669.58126 669.58126 18000 -8437.0985 -8437.0985 -8508.3995 -8508.3995 275.9419 275.9419 23686.673 23686.673 1448.0257 1448.0257 Loop time of 74.522 on 1 procs for 1000 steps with 2000 atoms Performance: 1.159 ns/day, 20.701 hours/ns, 13.419 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.398 | 74.398 | 74.398 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025753 | 0.025753 | 0.025753 | 0.0 | 0.03 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.087558 | 0.087558 | 0.087558 | 0.0 | 0.12 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191862.0 ave 191862 max 191862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191862 Ave neighs/atom = 95.931000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.928925143861, Press = -0.705292719495791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8437.0985 -8437.0985 -8508.3995 -8508.3995 275.9419 275.9419 23686.673 23686.673 1448.0257 1448.0257 19000 -8435.3946 -8435.3946 -8506.5447 -8506.5447 275.35819 275.35819 23740.885 23740.885 -2047.4455 -2047.4455 Loop time of 75.6814 on 1 procs for 1000 steps with 2000 atoms Performance: 1.142 ns/day, 21.023 hours/ns, 13.213 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.517 | 75.517 | 75.517 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025737 | 0.025737 | 0.025737 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.087716 | 0.087716 | 0.087716 | 0.0 | 0.12 Other | | 0.05102 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192610.0 ave 192610 max 192610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192610 Ave neighs/atom = 96.305000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.978477901995, Press = 0.457075441124939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8435.3946 -8435.3946 -8506.5447 -8506.5447 275.35819 275.35819 23740.885 23740.885 -2047.4455 -2047.4455 20000 -8439.7755 -8439.7755 -8507.2412 -8507.2412 261.09909 261.09909 23712.007 23712.007 -484.10792 -484.10792 Loop time of 74.739 on 1 procs for 1000 steps with 2000 atoms Performance: 1.156 ns/day, 20.761 hours/ns, 13.380 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.613 | 74.613 | 74.613 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026454 | 0.026454 | 0.026454 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.088426 | 0.088426 | 0.088426 | 0.0 | 0.12 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191290.0 ave 191290 max 191290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191290 Ave neighs/atom = 95.645000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.890623164123, Press = -7.40101185919133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8439.7755 -8439.7755 -8507.2412 -8507.2412 261.09909 261.09909 23712.007 23712.007 -484.10792 -484.10792 21000 -8434.2977 -8434.2977 -8507.6181 -8507.6181 283.75759 283.75759 23685.308 23685.308 1691.502 1691.502 Loop time of 74.3672 on 1 procs for 1000 steps with 2000 atoms Performance: 1.162 ns/day, 20.658 hours/ns, 13.447 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.201 | 74.201 | 74.201 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065987 | 0.065987 | 0.065987 | 0.0 | 0.09 Output | 6.7e-05 | 6.7e-05 | 6.7e-05 | 0.0 | 0.00 Modify | 0.089399 | 0.089399 | 0.089399 | 0.0 | 0.12 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191856.0 ave 191856 max 191856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191856 Ave neighs/atom = 95.928000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.861299886619, Press = -1.66250268358271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8434.2977 -8434.2977 -8507.6181 -8507.6181 283.75759 283.75759 23685.308 23685.308 1691.502 1691.502 22000 -8436.5987 -8436.5987 -8507.5125 -8507.5125 274.44347 274.44347 23723.467 23723.467 -1171.7018 -1171.7018 Loop time of 77.0278 on 1 procs for 1000 steps with 2000 atoms Performance: 1.122 ns/day, 21.397 hours/ns, 12.982 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.863 | 76.863 | 76.863 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025894 | 0.025894 | 0.025894 | 0.0 | 0.03 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.12809 | 0.12809 | 0.12809 | 0.0 | 0.17 Other | | 0.01105 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192692.0 ave 192692 max 192692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192692 Ave neighs/atom = 96.346000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.835657622092, Press = -0.639780632788387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8436.5987 -8436.5987 -8507.5125 -8507.5125 274.44347 274.44347 23723.467 23723.467 -1171.7018 -1171.7018 23000 -8435.5297 -8435.5297 -8506.7383 -8506.7383 275.5847 275.5847 23717.609 23717.609 -565.71808 -565.71808 Loop time of 76.9193 on 1 procs for 1000 steps with 2000 atoms Performance: 1.123 ns/day, 21.366 hours/ns, 13.001 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.749 | 76.749 | 76.749 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026008 | 0.026008 | 0.026008 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.13291 | 0.13291 | 0.13291 | 0.0 | 0.17 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191562.0 ave 191562 max 191562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191562 Ave neighs/atom = 95.781000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.821782188009, Press = -3.05636407795107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8435.5297 -8435.5297 -8506.7383 -8506.7383 275.5847 275.5847 23717.609 23717.609 -565.71808 -565.71808 24000 -8438.6953 -8438.6953 -8508.8017 -8508.8017 271.31905 271.31905 23694.304 23694.304 665.47048 665.47048 Loop time of 75.6447 on 1 procs for 1000 steps with 2000 atoms Performance: 1.142 ns/day, 21.012 hours/ns, 13.220 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.52 | 75.52 | 75.52 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025956 | 0.025956 | 0.025956 | 0.0 | 0.03 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.08772 | 0.08772 | 0.08772 | 0.0 | 0.12 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191800.0 ave 191800 max 191800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191800 Ave neighs/atom = 95.900000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.793753150436, Press = -0.991049768258426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8438.6953 -8438.6953 -8508.8017 -8508.8017 271.31905 271.31905 23694.304 23694.304 665.47048 665.47048 25000 -8436.408 -8436.408 -8507.427 -8507.427 274.85077 274.85077 23714.936 23714.936 -434.21577 -434.21577 Loop time of 74.0498 on 1 procs for 1000 steps with 2000 atoms Performance: 1.167 ns/day, 20.569 hours/ns, 13.504 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.843 | 73.843 | 73.843 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065795 | 0.065795 | 0.065795 | 0.0 | 0.09 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.09018 | 0.09018 | 0.09018 | 0.0 | 0.12 Other | | 0.05093 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192380.0 ave 192380 max 192380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192380 Ave neighs/atom = 96.190000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.825205929108, Press = -2.21134283700564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8436.408 -8436.408 -8507.427 -8507.427 274.85077 274.85077 23714.936 23714.936 -434.21577 -434.21577 26000 -8437.7324 -8437.7324 -8506.2909 -8506.2909 265.32848 265.32848 23697.31 23697.31 790.81876 790.81876 Loop time of 70.5026 on 1 procs for 1000 steps with 2000 atoms Performance: 1.225 ns/day, 19.584 hours/ns, 14.184 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.338 | 70.338 | 70.338 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026102 | 0.026102 | 0.026102 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.12781 | 0.12781 | 0.12781 | 0.0 | 0.18 Other | | 0.01098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191992.0 ave 191992 max 191992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191992 Ave neighs/atom = 95.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.804045722662, Press = -2.06285320694264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8437.7324 -8437.7324 -8506.2909 -8506.2909 265.32848 265.32848 23697.31 23697.31 790.81876 790.81876 27000 -8437.2513 -8437.2513 -8506.779 -8506.779 269.0792 269.0792 23707.91 23707.91 118.14545 118.14545 Loop time of 70.3682 on 1 procs for 1000 steps with 2000 atoms Performance: 1.228 ns/day, 19.547 hours/ns, 14.211 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.243 | 70.243 | 70.243 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025952 | 0.025952 | 0.025952 | 0.0 | 0.04 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.088076 | 0.088076 | 0.088076 | 0.0 | 0.13 Other | | 0.01097 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192312.0 ave 192312 max 192312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192312 Ave neighs/atom = 96.156000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.785567052759, Press = -1.38968794813282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8437.2513 -8437.2513 -8506.779 -8506.779 269.0792 269.0792 23707.91 23707.91 118.14545 118.14545 28000 -8435.4425 -8435.4425 -8508.7841 -8508.7841 283.83953 283.83953 23733.098 23733.098 -1857.3645 -1857.3645 Loop time of 69.0025 on 1 procs for 1000 steps with 2000 atoms Performance: 1.252 ns/day, 19.167 hours/ns, 14.492 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.865 | 68.865 | 68.865 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026098 | 0.026098 | 0.026098 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.10063 | 0.10063 | 0.10063 | 0.0 | 0.15 Other | | 0.01081 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192064.0 ave 192064 max 192064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192064 Ave neighs/atom = 96.032000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.686113288923, Press = -2.92521123995461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8435.4425 -8435.4425 -8508.7841 -8508.7841 283.83953 283.83953 23733.098 23733.098 -1857.3645 -1857.3645 29000 -8438.4734 -8438.4734 -8506.8527 -8506.8527 264.63485 264.63485 23646.521 23646.521 4482.4991 4482.4991 Loop time of 70.8499 on 1 procs for 1000 steps with 2000 atoms Performance: 1.219 ns/day, 19.681 hours/ns, 14.114 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.726 | 70.726 | 70.726 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025844 | 0.025844 | 0.025844 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.087302 | 0.087302 | 0.087302 | 0.0 | 0.12 Other | | 0.01092 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191620.0 ave 191620 max 191620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191620 Ave neighs/atom = 95.810000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.674386776633, Press = -2.21233009340978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8438.4734 -8438.4734 -8506.8527 -8506.8527 264.63485 264.63485 23646.521 23646.521 4482.4991 4482.4991 30000 -8435.9395 -8435.9395 -8506.5409 -8506.5409 273.23471 273.23471 23718.407 23718.407 -541.25425 -541.25425 Loop time of 71.6566 on 1 procs for 1000 steps with 2000 atoms Performance: 1.206 ns/day, 19.905 hours/ns, 13.955 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.51 | 71.51 | 71.51 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046163 | 0.046163 | 0.046163 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.089233 | 0.089233 | 0.089233 | 0.0 | 0.12 Other | | 0.01094 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193322.0 ave 193322 max 193322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193322 Ave neighs/atom = 96.661000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.764510810845, Press = 1.1313700346039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8435.9395 -8435.9395 -8506.5409 -8506.5409 273.23471 273.23471 23718.407 23718.407 -541.25425 -541.25425 31000 -8438.7115 -8438.7115 -8508.5459 -8508.5459 270.26645 270.26645 23725.343 23725.343 -1511.678 -1511.678 Loop time of 71.026 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.729 hours/ns, 14.079 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.881 | 70.881 | 70.881 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025756 | 0.025756 | 0.025756 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.10802 | 0.10802 | 0.10802 | 0.0 | 0.15 Other | | 0.01092 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191772.0 ave 191772 max 191772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191772 Ave neighs/atom = 95.886000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.715689067465, Press = -2.63434929663654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8438.7115 -8438.7115 -8508.5459 -8508.5459 270.26645 270.26645 23725.343 23725.343 -1511.678 -1511.678 32000 -8434.5195 -8434.5195 -8505.4894 -8505.4894 274.66078 274.66078 23691.054 23691.054 1639.2714 1639.2714 Loop time of 69.5441 on 1 procs for 1000 steps with 2000 atoms Performance: 1.242 ns/day, 19.318 hours/ns, 14.379 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.419 | 69.419 | 69.419 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026028 | 0.026028 | 0.026028 | 0.0 | 0.04 Output | 6.96e-05 | 6.96e-05 | 6.96e-05 | 0.0 | 0.00 Modify | 0.087997 | 0.087997 | 0.087997 | 0.0 | 0.13 Other | | 0.01106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191480.0 ave 191480 max 191480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191480 Ave neighs/atom = 95.740000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.776818815157, Press = -1.83287938100425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8434.5195 -8434.5195 -8505.4894 -8505.4894 274.66078 274.66078 23691.054 23691.054 1639.2714 1639.2714 33000 -8438.4022 -8438.4022 -8505.9021 -8505.9021 261.23175 261.23175 23699.142 23699.142 690.98069 690.98069 Loop time of 69.3003 on 1 procs for 1000 steps with 2000 atoms Performance: 1.247 ns/day, 19.250 hours/ns, 14.430 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.176 | 69.176 | 69.176 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025517 | 0.025517 | 0.025517 | 0.0 | 0.04 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.088118 | 0.088118 | 0.088118 | 0.0 | 0.13 Other | | 0.01086 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192376.0 ave 192376 max 192376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192376 Ave neighs/atom = 96.188000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.821364219256, Press = 0.724263272855115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8438.4022 -8438.4022 -8505.9021 -8505.9021 261.23175 261.23175 23699.142 23699.142 690.98069 690.98069 34000 -8438.9684 -8438.9684 -8507.7746 -8507.7746 266.28692 266.28692 23754.689 23754.689 -3612.1074 -3612.1074 Loop time of 70.0675 on 1 procs for 1000 steps with 2000 atoms Performance: 1.233 ns/day, 19.463 hours/ns, 14.272 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.902 | 69.902 | 69.902 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026022 | 0.026022 | 0.026022 | 0.0 | 0.04 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.12812 | 0.12812 | 0.12812 | 0.0 | 0.18 Other | | 0.01092 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192276.0 ave 192276 max 192276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192276 Ave neighs/atom = 96.138000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.823503221812, Press = -2.59536403182949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8438.9684 -8438.9684 -8507.7746 -8507.7746 266.28692 266.28692 23754.689 23754.689 -3612.1074 -3612.1074 35000 -8433.6733 -8433.6733 -8506.3515 -8506.3515 281.27219 281.27219 23662.383 23662.383 3488.2738 3488.2738 Loop time of 72.5097 on 1 procs for 1000 steps with 2000 atoms Performance: 1.192 ns/day, 20.142 hours/ns, 13.791 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.355 | 72.355 | 72.355 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045838 | 0.045838 | 0.045838 | 0.0 | 0.06 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.097936 | 0.097936 | 0.097936 | 0.0 | 0.14 Other | | 0.01093 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190958.0 ave 190958 max 190958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190958 Ave neighs/atom = 95.479000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.803589608142, Press = -3.98585874094643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8433.6733 -8433.6733 -8506.3515 -8506.3515 281.27219 281.27219 23662.383 23662.383 3488.2738 3488.2738 36000 -8436.1531 -8436.1531 -8507.7626 -8507.7626 277.13608 277.13608 23705.077 23705.077 167.47676 167.47676 Loop time of 71.3913 on 1 procs for 1000 steps with 2000 atoms Performance: 1.210 ns/day, 19.831 hours/ns, 14.007 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.266 | 71.266 | 71.266 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026174 | 0.026174 | 0.026174 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.088155 | 0.088155 | 0.088155 | 0.0 | 0.12 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193084.0 ave 193084 max 193084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193084 Ave neighs/atom = 96.542000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.801571200772, Press = 0.600276377951415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8436.1531 -8436.1531 -8507.7626 -8507.7626 277.13608 277.13608 23705.077 23705.077 167.47676 167.47676 37000 -8439.1413 -8439.1413 -8507.3507 -8507.3507 263.97721 263.97721 23721.273 23721.273 -994.72224 -994.72224 Loop time of 70.7261 on 1 procs for 1000 steps with 2000 atoms Performance: 1.222 ns/day, 19.646 hours/ns, 14.139 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.582 | 70.582 | 70.582 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026565 | 0.026565 | 0.026565 | 0.0 | 0.04 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.1061 | 0.1061 | 0.1061 | 0.0 | 0.15 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192120.0 ave 192120 max 192120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192120 Ave neighs/atom = 96.060000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.768601538717, Press = -1.35875236878022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8439.1413 -8439.1413 -8507.3507 -8507.3507 263.97721 263.97721 23721.273 23721.273 -994.72224 -994.72224 38000 -8435.5338 -8435.5338 -8506.3655 -8506.3655 274.12574 274.12574 23702.252 23702.252 585.98058 585.98058 Loop time of 66.8976 on 1 procs for 1000 steps with 2000 atoms Performance: 1.292 ns/day, 18.583 hours/ns, 14.948 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.773 | 66.773 | 66.773 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025791 | 0.025791 | 0.025791 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.08774 | 0.08774 | 0.08774 | 0.0 | 0.13 Other | | 0.0109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191620.0 ave 191620 max 191620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191620 Ave neighs/atom = 95.810000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.745090521835, Press = -1.68354892894666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8435.5338 -8435.5338 -8506.3655 -8506.3655 274.12574 274.12574 23702.252 23702.252 585.98058 585.98058 39000 -8436.1983 -8436.1983 -8506.198 -8506.198 270.90593 270.90593 23684.85 23684.85 1795.2661 1795.2661 Loop time of 66.2253 on 1 procs for 1000 steps with 2000 atoms Performance: 1.305 ns/day, 18.396 hours/ns, 15.100 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.1 | 66.1 | 66.1 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026156 | 0.026156 | 0.026156 | 0.0 | 0.04 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.088067 | 0.088067 | 0.088067 | 0.0 | 0.13 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192030.0 ave 192030 max 192030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192030 Ave neighs/atom = 96.015000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.749956333003, Press = 1.377113884727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8436.1983 -8436.1983 -8506.198 -8506.198 270.90593 270.90593 23684.85 23684.85 1795.2661 1795.2661 40000 -8437.2622 -8437.2622 -8505.8469 -8505.8469 265.42966 265.42966 23763.681 23763.681 -3817.0428 -3817.0428 Loop time of 65.9078 on 1 procs for 1000 steps with 2000 atoms Performance: 1.311 ns/day, 18.308 hours/ns, 15.173 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.781 | 65.781 | 65.781 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026085 | 0.026085 | 0.026085 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.089962 | 0.089962 | 0.089962 | 0.0 | 0.14 Other | | 0.01095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192520.0 ave 192520 max 192520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192520 Ave neighs/atom = 96.260000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.756371813547, Press = -0.953284680331393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8437.2622 -8437.2622 -8505.8469 -8505.8469 265.42966 265.42966 23763.681 23763.681 -3817.0428 -3817.0428 41000 -8439.2214 -8439.2214 -8509.7486 -8509.7486 272.94746 272.94746 23689.399 23689.399 777.02343 777.02343 Loop time of 66.1997 on 1 procs for 1000 steps with 2000 atoms Performance: 1.305 ns/day, 18.389 hours/ns, 15.106 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.073 | 66.073 | 66.073 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025714 | 0.025714 | 0.025714 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089922 | 0.089922 | 0.089922 | 0.0 | 0.14 Other | | 0.01095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190590.0 ave 190590 max 190590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190590 Ave neighs/atom = 95.295000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.672527079971, Press = -1.9591234088519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8439.2214 -8439.2214 -8509.7486 -8509.7486 272.94746 272.94746 23689.399 23689.399 777.02343 777.02343 42000 -8436.0065 -8436.0065 -8507.6957 -8507.6957 277.44438 277.44438 23692.366 23692.366 1050.0861 1050.0861 Loop time of 66.06 on 1 procs for 1000 steps with 2000 atoms Performance: 1.308 ns/day, 18.350 hours/ns, 15.138 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.934 | 65.934 | 65.934 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026277 | 0.026277 | 0.026277 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.088737 | 0.088737 | 0.088737 | 0.0 | 0.13 Other | | 0.01096 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192402.0 ave 192402 max 192402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192402 Ave neighs/atom = 96.201000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.660796494527, Press = 0.427818417362656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8436.0065 -8436.0065 -8507.6957 -8507.6957 277.44438 277.44438 23692.366 23692.366 1050.0861 1050.0861 43000 -8438.8673 -8438.8673 -8508.4163 -8508.4163 269.162 269.162 23737.966 23737.966 -2449.418 -2449.418 Loop time of 66.012 on 1 procs for 1000 steps with 2000 atoms Performance: 1.309 ns/day, 18.337 hours/ns, 15.149 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.887 | 65.887 | 65.887 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026045 | 0.026045 | 0.026045 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.08813 | 0.08813 | 0.08813 | 0.0 | 0.13 Other | | 0.01106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192338.0 ave 192338 max 192338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192338 Ave neighs/atom = 96.169000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.651348921597, Press = -0.870203131552094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8438.8673 -8438.8673 -8508.4163 -8508.4163 269.162 269.162 23737.966 23737.966 -2449.418 -2449.418 44000 -8435.1726 -8435.1726 -8507.2972 -8507.2972 279.12995 279.12995 23702.431 23702.431 481.78028 481.78028 Loop time of 66.3225 on 1 procs for 1000 steps with 2000 atoms Performance: 1.303 ns/day, 18.423 hours/ns, 15.078 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.171 | 66.171 | 66.171 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028335 | 0.028335 | 0.028335 | 0.0 | 0.04 Output | 0.0004579 | 0.0004579 | 0.0004579 | 0.0 | 0.00 Modify | 0.091419 | 0.091419 | 0.091419 | 0.0 | 0.14 Other | | 0.03099 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191440.0 ave 191440 max 191440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191440 Ave neighs/atom = 95.720000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.638966184929, Press = -1.83140514892927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8435.1726 -8435.1726 -8507.2972 -8507.2972 279.12995 279.12995 23702.431 23702.431 481.78028 481.78028 45000 -8435.0606 -8435.0606 -8506.8218 -8506.8218 277.7229 277.7229 23679.307 23679.307 2185.2372 2185.2372 Loop time of 67.6467 on 1 procs for 1000 steps with 2000 atoms Performance: 1.277 ns/day, 18.791 hours/ns, 14.783 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.498 | 67.498 | 67.498 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026192 | 0.026192 | 0.026192 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11098 | 0.11098 | 0.11098 | 0.0 | 0.16 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192250.0 ave 192250 max 192250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192250 Ave neighs/atom = 96.125000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.65678339041, Press = 0.499860743114486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8435.0606 -8435.0606 -8506.8218 -8506.8218 277.7229 277.7229 23679.307 23679.307 2185.2372 2185.2372 46000 -8436.8994 -8436.8994 -8509.115 -8509.115 279.48199 279.48199 23745.808 23745.808 -3002.0376 -3002.0376 Loop time of 66.1764 on 1 procs for 1000 steps with 2000 atoms Performance: 1.306 ns/day, 18.382 hours/ns, 15.111 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.052 | 66.052 | 66.052 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025898 | 0.025898 | 0.025898 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.087638 | 0.087638 | 0.087638 | 0.0 | 0.13 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192676.0 ave 192676 max 192676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192676 Ave neighs/atom = 96.338000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.669535203482, Press = 0.364726076673906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8436.8994 -8436.8994 -8509.115 -8509.115 279.48199 279.48199 23745.808 23745.808 -3002.0376 -3002.0376 47000 -8433.3478 -8433.3478 -8504.6664 -8504.6664 276.0103 276.0103 23717.275 23717.275 -192.51616 -192.51616 Loop time of 66.4127 on 1 procs for 1000 steps with 2000 atoms Performance: 1.301 ns/day, 18.448 hours/ns, 15.057 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.288 | 66.288 | 66.288 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025761 | 0.025761 | 0.025761 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.087732 | 0.087732 | 0.087732 | 0.0 | 0.13 Other | | 0.01111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191184.0 ave 191184 max 191184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191184 Ave neighs/atom = 95.592000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.731933175083, Press = -1.98089241850499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8433.3478 -8433.3478 -8504.6664 -8504.6664 276.0103 276.0103 23717.275 23717.275 -192.51616 -192.51616 48000 -8437.3237 -8437.3237 -8507.5266 -8507.5266 271.69226 271.69226 23690.588 23690.588 1169.5196 1169.5196 Loop time of 65.658 on 1 procs for 1000 steps with 2000 atoms Performance: 1.316 ns/day, 18.238 hours/ns, 15.230 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.519 | 65.519 | 65.519 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02594 | 0.02594 | 0.02594 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.087667 | 0.087667 | 0.087667 | 0.0 | 0.13 Other | | 0.02527 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191768.0 ave 191768 max 191768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191768 Ave neighs/atom = 95.884000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.772758426452, Press = -0.248889760971877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8437.3237 -8437.3237 -8507.5266 -8507.5266 271.69226 271.69226 23690.588 23690.588 1169.5196 1169.5196 49000 -8434.99 -8434.99 -8505.5488 -8505.5488 273.06966 273.06966 23713.251 23713.251 33.517896 33.517896 Loop time of 65.3552 on 1 procs for 1000 steps with 2000 atoms Performance: 1.322 ns/day, 18.154 hours/ns, 15.301 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.23 | 65.23 | 65.23 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025996 | 0.025996 | 0.025996 | 0.0 | 0.04 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.087783 | 0.087783 | 0.087783 | 0.0 | 0.13 Other | | 0.01106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192548.0 ave 192548 max 192548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192548 Ave neighs/atom = 96.274000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.783442541296, Press = -0.109124178471004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8434.99 -8434.99 -8505.5488 -8505.5488 273.06966 273.06966 23713.251 23713.251 33.517896 33.517896 50000 -8437.7908 -8437.7908 -8505.2025 -8505.2025 260.89004 260.89004 23705.842 23705.842 458.42126 458.42126 Loop time of 66.0249 on 1 procs for 1000 steps with 2000 atoms Performance: 1.309 ns/day, 18.340 hours/ns, 15.146 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.897 | 65.897 | 65.897 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026016 | 0.026016 | 0.026016 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090827 | 0.090827 | 0.090827 | 0.0 | 0.14 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191890.0 ave 191890 max 191890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191890 Ave neighs/atom = 95.945000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.748005272256, Press = -0.97756495000734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8437.7908 -8437.7908 -8505.2025 -8505.2025 260.89004 260.89004 23705.842 23705.842 458.42126 458.42126 51000 -8436.2211 -8436.2211 -8505.8405 -8505.8405 269.43395 269.43395 23685.633 23685.633 1884.1356 1884.1356 Loop time of 64.6414 on 1 procs for 1000 steps with 2000 atoms Performance: 1.337 ns/day, 17.956 hours/ns, 15.470 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.517 | 64.517 | 64.517 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025869 | 0.025869 | 0.025869 | 0.0 | 0.04 Output | 3.98e-05 | 3.98e-05 | 3.98e-05 | 0.0 | 0.00 Modify | 0.087911 | 0.087911 | 0.087911 | 0.0 | 0.14 Other | | 0.0109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192082.0 ave 192082 max 192082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192082 Ave neighs/atom = 96.041000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.754516356166, Press = -0.043920506037835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8436.2211 -8436.2211 -8505.8405 -8505.8405 269.43395 269.43395 23685.633 23685.633 1884.1356 1884.1356 52000 -8438.8276 -8438.8276 -8507.6253 -8507.6253 266.25402 266.25402 23728.945 23728.945 -1597.5017 -1597.5017 Loop time of 62.8121 on 1 procs for 1000 steps with 2000 atoms Performance: 1.376 ns/day, 17.448 hours/ns, 15.921 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.688 | 62.688 | 62.688 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025815 | 0.025815 | 0.025815 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.086993 | 0.086993 | 0.086993 | 0.0 | 0.14 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192446.0 ave 192446 max 192446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192446 Ave neighs/atom = 96.223000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.711350761968, Press = -0.0633496589051626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8438.8276 -8438.8276 -8507.6253 -8507.6253 266.25402 266.25402 23728.945 23728.945 -1597.5017 -1597.5017 53000 -8438.0278 -8438.0278 -8509.7013 -8509.7013 277.38404 277.38404 23713.928 23713.928 -844.99299 -844.99299 Loop time of 62.7419 on 1 procs for 1000 steps with 2000 atoms Performance: 1.377 ns/day, 17.428 hours/ns, 15.938 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.619 | 62.619 | 62.619 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025667 | 0.025667 | 0.025667 | 0.0 | 0.04 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.086714 | 0.086714 | 0.086714 | 0.0 | 0.14 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191436.0 ave 191436 max 191436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191436 Ave neighs/atom = 95.718000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.738651601759, Press = -2.15981108830205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8438.0278 -8438.0278 -8509.7013 -8509.7013 277.38404 277.38404 23713.928 23713.928 -844.99299 -844.99299 54000 -8437.9757 -8437.9757 -8507.5348 -8507.5348 269.2007 269.2007 23662.592 23662.592 3180.0988 3180.0988 Loop time of 61.9175 on 1 procs for 1000 steps with 2000 atoms Performance: 1.395 ns/day, 17.199 hours/ns, 16.151 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.796 | 61.796 | 61.796 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025452 | 0.025452 | 0.025452 | 0.0 | 0.04 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.085636 | 0.085636 | 0.085636 | 0.0 | 0.14 Other | | 0.01067 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191844.0 ave 191844 max 191844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191844 Ave neighs/atom = 95.922000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.786807888954, Press = 0.212080105893235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8437.9757 -8437.9757 -8507.5348 -8507.5348 269.2007 269.2007 23662.592 23662.592 3180.0988 3180.0988 55000 -8436.6146 -8436.6146 -8507.7668 -8507.7668 275.36649 275.36649 23723.262 23723.262 -1138.8705 -1138.8705 Loop time of 62.4276 on 1 procs for 1000 steps with 2000 atoms Performance: 1.384 ns/day, 17.341 hours/ns, 16.019 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.305 | 62.305 | 62.305 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025473 | 0.025473 | 0.025473 | 0.0 | 0.04 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.086412 | 0.086412 | 0.086412 | 0.0 | 0.14 Other | | 0.01075 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192954.0 ave 192954 max 192954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192954 Ave neighs/atom = 96.477000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.841291853735, Press = -0.305267817553009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8436.6146 -8436.6146 -8507.7668 -8507.7668 275.36649 275.36649 23723.262 23723.262 -1138.8705 -1138.8705 56000 -8434.2453 -8434.2453 -8507.1548 -8507.1548 282.16716 282.16716 23720.604 23720.604 -749.55776 -749.55776 Loop time of 62.8264 on 1 procs for 1000 steps with 2000 atoms Performance: 1.375 ns/day, 17.452 hours/ns, 15.917 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.703 | 62.703 | 62.703 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02556 | 0.02556 | 0.02556 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.087239 | 0.087239 | 0.087239 | 0.0 | 0.14 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191794.0 ave 191794 max 191794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191794 Ave neighs/atom = 95.897000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.853848679072, Press = -0.929090406573242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8434.2453 -8434.2453 -8507.1548 -8507.1548 282.16716 282.16716 23720.604 23720.604 -749.55776 -749.55776 57000 -8438.3569 -8438.3569 -8509.9132 -8509.9132 276.93014 276.93014 23701.818 23701.818 105.09277 105.09277 Loop time of 63.3798 on 1 procs for 1000 steps with 2000 atoms Performance: 1.363 ns/day, 17.606 hours/ns, 15.778 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.255 | 63.255 | 63.255 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025797 | 0.025797 | 0.025797 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.087835 | 0.087835 | 0.087835 | 0.0 | 0.14 Other | | 0.01091 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191790.0 ave 191790 max 191790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191790 Ave neighs/atom = 95.895000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.878010480053, Press = -0.508500680776386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8438.3569 -8438.3569 -8509.9132 -8509.9132 276.93014 276.93014 23701.818 23701.818 105.09277 105.09277 58000 -8435.1967 -8435.1967 -8505.5773 -8505.5773 272.38028 272.38028 23706.358 23706.358 472.13631 472.13631 Loop time of 63.3651 on 1 procs for 1000 steps with 2000 atoms Performance: 1.364 ns/day, 17.601 hours/ns, 15.782 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.24 | 63.24 | 63.24 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025551 | 0.025551 | 0.025551 | 0.0 | 0.04 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.087117 | 0.087117 | 0.087117 | 0.0 | 0.14 Other | | 0.01229 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192540.0 ave 192540 max 192540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192540 Ave neighs/atom = 96.270000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.885885965029, Press = -0.230404479808801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8435.1967 -8435.1967 -8505.5773 -8505.5773 272.38028 272.38028 23706.358 23706.358 472.13631 472.13631 59000 -8436.8539 -8436.8539 -8506.6466 -8506.6466 270.10479 270.10479 23741.418 23741.418 -2372.3729 -2372.3729 Loop time of 62.689 on 1 procs for 1000 steps with 2000 atoms Performance: 1.378 ns/day, 17.414 hours/ns, 15.952 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.565 | 62.565 | 62.565 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025797 | 0.025797 | 0.025797 | 0.0 | 0.04 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.08735 | 0.08735 | 0.08735 | 0.0 | 0.14 Other | | 0.0109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192036.0 ave 192036 max 192036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192036 Ave neighs/atom = 96.018000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.899186909152, Press = -0.690180181106735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8436.8539 -8436.8539 -8506.6466 -8506.6466 270.10479 270.10479 23741.418 23741.418 -2372.3729 -2372.3729 60000 -8436.4601 -8436.4601 -8507.4391 -8507.4391 274.69631 274.69631 23687.245 23687.245 1413.9041 1413.9041 Loop time of 62.7135 on 1 procs for 1000 steps with 2000 atoms Performance: 1.378 ns/day, 17.420 hours/ns, 15.946 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.59 | 62.59 | 62.59 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025597 | 0.025597 | 0.025597 | 0.0 | 0.04 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.087086 | 0.087086 | 0.087086 | 0.0 | 0.14 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191112.0 ave 191112 max 191112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191112 Ave neighs/atom = 95.556000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.953613825939, Press = -1.40322093601829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8436.4601 -8436.4601 -8507.4391 -8507.4391 274.69631 274.69631 23687.245 23687.245 1413.9041 1413.9041 61000 -8438.8617 -8438.8617 -8508.9799 -8508.9799 271.36456 271.36456 23685.931 23685.931 1177.783 1177.783 Loop time of 62.9914 on 1 procs for 1000 steps with 2000 atoms Performance: 1.372 ns/day, 17.498 hours/ns, 15.875 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.866 | 62.866 | 62.866 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027165 | 0.027165 | 0.027165 | 0.0 | 0.04 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.08744 | 0.08744 | 0.08744 | 0.0 | 0.14 Other | | 0.01088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192512.0 ave 192512 max 192512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192512 Ave neighs/atom = 96.256000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.959026469901, Press = 0.41030561539308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8438.8617 -8438.8617 -8508.9799 -8508.9799 271.36456 271.36456 23685.931 23685.931 1177.783 1177.783 62000 -8434.1503 -8434.1503 -8506.6502 -8506.6502 280.58206 280.58206 23738.761 23738.761 -2003.4356 -2003.4356 Loop time of 63.0534 on 1 procs for 1000 steps with 2000 atoms Performance: 1.370 ns/day, 17.515 hours/ns, 15.860 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.929 | 62.929 | 62.929 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025456 | 0.025456 | 0.025456 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.087237 | 0.087237 | 0.087237 | 0.0 | 0.14 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192572.0 ave 192572 max 192572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192572 Ave neighs/atom = 96.286000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.951986423813, Press = -0.477503102829239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8434.1503 -8434.1503 -8506.6502 -8506.6502 280.58206 280.58206 23738.761 23738.761 -2003.4356 -2003.4356 63000 -8438.5624 -8438.5624 -8505.7414 -8505.7414 259.98949 259.98949 23698.075 23698.075 835.64919 835.64919 Loop time of 60.8148 on 1 procs for 1000 steps with 2000 atoms Performance: 1.421 ns/day, 16.893 hours/ns, 16.443 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.693 | 60.693 | 60.693 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025161 | 0.025161 | 0.025161 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.086163 | 0.086163 | 0.086163 | 0.0 | 0.14 Other | | 0.01072 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191276.0 ave 191276 max 191276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191276 Ave neighs/atom = 95.638000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.943924174857, Press = -0.895435808318412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8438.5624 -8438.5624 -8505.7414 -8505.7414 259.98949 259.98949 23698.075 23698.075 835.64919 835.64919 64000 -8434.742 -8434.742 -8505.7785 -8505.7785 274.9187 274.9187 23704.21 23704.21 583.96378 583.96378 Loop time of 60.3123 on 1 procs for 1000 steps with 2000 atoms Performance: 1.433 ns/day, 16.753 hours/ns, 16.580 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.192 | 60.192 | 60.192 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024955 | 0.024955 | 0.024955 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.085318 | 0.085318 | 0.085318 | 0.0 | 0.14 Other | | 0.01048 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192074.0 ave 192074 max 192074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192074 Ave neighs/atom = 96.037000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.945085998127, Press = -0.386534024593006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8434.742 -8434.742 -8505.7785 -8505.7785 274.9187 274.9187 23704.21 23704.21 583.96378 583.96378 65000 -8440.1285 -8440.1285 -8510.0817 -8510.0817 270.72613 270.72613 23707.076 23707.076 -442.51433 -442.51433 Loop time of 60.5786 on 1 procs for 1000 steps with 2000 atoms Performance: 1.426 ns/day, 16.827 hours/ns, 16.507 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.457 | 60.457 | 60.457 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025084 | 0.025084 | 0.025084 | 0.0 | 0.04 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.085659 | 0.085659 | 0.085659 | 0.0 | 0.14 Other | | 0.01061 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191994.0 ave 191994 max 191994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191994 Ave neighs/atom = 95.997000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.917872026973, Press = -0.494626103622413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8440.1285 -8440.1285 -8510.0817 -8510.0817 270.72613 270.72613 23707.076 23707.076 -442.51433 -442.51433 66000 -8437.8673 -8437.8673 -8506.5064 -8506.5064 265.64044 265.64044 23698.143 23698.143 832.57508 832.57508 Loop time of 60.7536 on 1 procs for 1000 steps with 2000 atoms Performance: 1.422 ns/day, 16.876 hours/ns, 16.460 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.632 | 60.632 | 60.632 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025029 | 0.025029 | 0.025029 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.085639 | 0.085639 | 0.085639 | 0.0 | 0.14 Other | | 0.01054 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192204.0 ave 192204 max 192204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192204 Ave neighs/atom = 96.102000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.914764017754, Press = -0.540188457827064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8437.8673 -8437.8673 -8506.5064 -8506.5064 265.64044 265.64044 23698.143 23698.143 832.57508 832.57508 67000 -8434.0491 -8434.0491 -8505.7496 -8505.7496 277.48834 277.48834 23714.269 23714.269 -107.94178 -107.94178 Loop time of 61.2259 on 1 procs for 1000 steps with 2000 atoms Performance: 1.411 ns/day, 17.007 hours/ns, 16.333 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.104 | 61.104 | 61.104 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02536 | 0.02536 | 0.02536 | 0.0 | 0.04 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.086094 | 0.086094 | 0.086094 | 0.0 | 0.14 Other | | 0.01068 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192182.0 ave 192182 max 192182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192182 Ave neighs/atom = 96.091000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.934534689571, Press = -0.618569590205619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8434.0491 -8434.0491 -8505.7496 -8505.7496 277.48834 277.48834 23714.269 23714.269 -107.94178 -107.94178 68000 -8436.9982 -8436.9982 -8507.792 -8507.792 273.97933 273.97933 23706.538 23706.538 45.37093 45.37093 Loop time of 60.77 on 1 procs for 1000 steps with 2000 atoms Performance: 1.422 ns/day, 16.881 hours/ns, 16.455 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.648 | 60.648 | 60.648 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025186 | 0.025186 | 0.025186 | 0.0 | 0.04 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.085782 | 0.085782 | 0.085782 | 0.0 | 0.14 Other | | 0.01066 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191856.0 ave 191856 max 191856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191856 Ave neighs/atom = 95.928000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.960736008328, Press = -0.614404459782681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8436.9982 -8436.9982 -8507.792 -8507.792 273.97933 273.97933 23706.538 23706.538 45.37093 45.37093 69000 -8435.8994 -8435.8994 -8506.5668 -8506.5668 273.4901 273.4901 23702.138 23702.138 425.71291 425.71291 Loop time of 60.5542 on 1 procs for 1000 steps with 2000 atoms Performance: 1.427 ns/day, 16.821 hours/ns, 16.514 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.432 | 60.432 | 60.432 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025387 | 0.025387 | 0.025387 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.086181 | 0.086181 | 0.086181 | 0.0 | 0.14 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192050.0 ave 192050 max 192050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192050 Ave neighs/atom = 96.025000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.004784568874, Press = -0.748556486499453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8435.8994 -8435.8994 -8506.5668 -8506.5668 273.4901 273.4901 23702.138 23702.138 425.71291 425.71291 70000 -8434.6861 -8434.6861 -8506.4148 -8506.4148 277.59759 277.59759 23718.667 23718.667 -700.7276 -700.7276 Loop time of 60.782 on 1 procs for 1000 steps with 2000 atoms Performance: 1.421 ns/day, 16.884 hours/ns, 16.452 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.661 | 60.661 | 60.661 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025196 | 0.025196 | 0.025196 | 0.0 | 0.04 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.085186 | 0.085186 | 0.085186 | 0.0 | 0.14 Other | | 0.01064 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192018.0 ave 192018 max 192018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192018 Ave neighs/atom = 96.009000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.008093700631, Press = -0.456112480251379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8434.6861 -8434.6861 -8506.4148 -8506.4148 277.59759 277.59759 23718.667 23718.667 -700.7276 -700.7276 71000 -8439.2176 -8439.2176 -8507.8366 -8507.8366 265.56257 265.56257 23718.435 23718.435 -980.59203 -980.59203 Loop time of 59.5542 on 1 procs for 1000 steps with 2000 atoms Performance: 1.451 ns/day, 16.543 hours/ns, 16.791 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.434 | 59.434 | 59.434 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024896 | 0.024896 | 0.024896 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.0846 | 0.0846 | 0.0846 | 0.0 | 0.14 Other | | 0.01055 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191862.0 ave 191862 max 191862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191862 Ave neighs/atom = 95.931000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.985029141638, Press = -1.49241226830903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8439.2176 -8439.2176 -8507.8366 -8507.8366 265.56257 265.56257 23718.435 23718.435 -980.59203 -980.59203 72000 -8436.7873 -8436.7873 -8507.0346 -8507.0346 271.86414 271.86414 23657.934 23657.934 3666.0548 3666.0548 Loop time of 60.0079 on 1 procs for 1000 steps with 2000 atoms Performance: 1.440 ns/day, 16.669 hours/ns, 16.664 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.886 | 59.886 | 59.886 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025481 | 0.025481 | 0.025481 | 0.0 | 0.04 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.085376 | 0.085376 | 0.085376 | 0.0 | 0.14 Other | | 0.01063 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191606.0 ave 191606 max 191606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191606 Ave neighs/atom = 95.803000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.97580469862, Press = -0.725692619293528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8436.7873 -8436.7873 -8507.0346 -8507.0346 271.86414 271.86414 23657.934 23657.934 3666.0548 3666.0548 73000 -8434.5979 -8434.5979 -8504.588 -8504.588 270.86911 270.86911 23726.87 23726.87 -923.80108 -923.80108 Loop time of 60.1336 on 1 procs for 1000 steps with 2000 atoms Performance: 1.437 ns/day, 16.704 hours/ns, 16.630 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.012 | 60.012 | 60.012 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025461 | 0.025461 | 0.025461 | 0.0 | 0.04 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.085693 | 0.085693 | 0.085693 | 0.0 | 0.14 Other | | 0.01063 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193264.0 ave 193264 max 193264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193264 Ave neighs/atom = 96.632000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.951988044353, Press = 0.241626244485311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8434.5979 -8434.5979 -8504.588 -8504.588 270.86911 270.86911 23726.87 23726.87 -923.80108 -923.80108 74000 -8437.5634 -8437.5634 -8507.0357 -8507.0357 268.86502 268.86502 23708.044 23708.044 -29.58783 -29.58783 Loop time of 61.0682 on 1 procs for 1000 steps with 2000 atoms Performance: 1.415 ns/day, 16.963 hours/ns, 16.375 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.944 | 60.944 | 60.944 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027486 | 0.027486 | 0.027486 | 0.0 | 0.05 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.085722 | 0.085722 | 0.085722 | 0.0 | 0.14 Other | | 0.01063 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191392.0 ave 191392 max 191392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191392 Ave neighs/atom = 95.696000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.96487008572, Press = -0.696920501255626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8437.5634 -8437.5634 -8507.0357 -8507.0357 268.86502 268.86502 23708.044 23708.044 -29.58783 -29.58783 75000 -8435.7009 -8435.7009 -8507.3537 -8507.3537 277.30385 277.30385 23700.322 23700.322 513.39695 513.39695 Loop time of 61.6142 on 1 procs for 1000 steps with 2000 atoms Performance: 1.402 ns/day, 17.115 hours/ns, 16.230 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.491 | 61.491 | 61.491 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025291 | 0.025291 | 0.025291 | 0.0 | 0.04 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.087602 | 0.087602 | 0.087602 | 0.0 | 0.14 Other | | 0.0107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191794.0 ave 191794 max 191794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191794 Ave neighs/atom = 95.897000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.002506193135, Press = -0.510485521999934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8435.7009 -8435.7009 -8507.3537 -8507.3537 277.30385 277.30385 23700.322 23700.322 513.39695 513.39695 76000 -8436.4575 -8436.4575 -8507.1519 -8507.1519 273.59467 273.59467 23711.345 23711.345 -149.89206 -149.89206 Loop time of 60.6562 on 1 procs for 1000 steps with 2000 atoms Performance: 1.424 ns/day, 16.849 hours/ns, 16.486 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.535 | 60.535 | 60.535 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025069 | 0.025069 | 0.025069 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.085164 | 0.085164 | 0.085164 | 0.0 | 0.14 Other | | 0.01061 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192146.0 ave 192146 max 192146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192146 Ave neighs/atom = 96.073000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.021507026044, Press = -0.448891826897952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8436.4575 -8436.4575 -8507.1519 -8507.1519 273.59467 273.59467 23711.345 23711.345 -149.89206 -149.89206 77000 -8439.0961 -8439.0961 -8507.6629 -8507.6629 265.36077 265.36077 23708.586 23708.586 -217.02511 -217.02511 Loop time of 60.9504 on 1 procs for 1000 steps with 2000 atoms Performance: 1.418 ns/day, 16.931 hours/ns, 16.407 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.829 | 60.829 | 60.829 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025192 | 0.025192 | 0.025192 | 0.0 | 0.04 Output | 2.02e-05 | 2.02e-05 | 2.02e-05 | 0.0 | 0.00 Modify | 0.085038 | 0.085038 | 0.085038 | 0.0 | 0.14 Other | | 0.01064 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191900.0 ave 191900 max 191900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191900 Ave neighs/atom = 95.950000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.024370286031, Press = -0.849001848250729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8439.0961 -8439.0961 -8507.6629 -8507.6629 265.36077 265.36077 23708.586 23708.586 -217.02511 -217.02511 78000 -8437.2552 -8437.2552 -8507.9345 -8507.9345 273.53606 273.53606 23694.522 23694.522 811.15481 811.15481 Loop time of 61.5933 on 1 procs for 1000 steps with 2000 atoms Performance: 1.403 ns/day, 17.109 hours/ns, 16.236 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.471 | 61.471 | 61.471 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025352 | 0.025352 | 0.025352 | 0.0 | 0.04 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.086095 | 0.086095 | 0.086095 | 0.0 | 0.14 Other | | 0.01064 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192038.0 ave 192038 max 192038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192038 Ave neighs/atom = 96.019000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.03788384518, Press = -0.602589320442308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8437.2552 -8437.2552 -8507.9345 -8507.9345 273.53606 273.53606 23694.522 23694.522 811.15481 811.15481 79000 -8438.2784 -8438.2784 -8507.5918 -8507.5918 268.24983 268.24983 23716.398 23716.398 -723.18651 -723.18651 Loop time of 61.076 on 1 procs for 1000 steps with 2000 atoms Performance: 1.415 ns/day, 16.966 hours/ns, 16.373 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.955 | 60.955 | 60.955 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025289 | 0.025289 | 0.025289 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.085619 | 0.085619 | 0.085619 | 0.0 | 0.14 Other | | 0.01054 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192324.0 ave 192324 max 192324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192324 Ave neighs/atom = 96.162000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 23708.2618650542 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0