# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.302343912422657*${_u_distance} variable latticeconst_converted equal 3.302343912422657*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30234391242266 Lattice spacing in x,y,z = 3.3023439 3.3023439 3.3023439 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.023439 33.023439 33.023439) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 kim_interactions Ta #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_000 pair_coeff * * Ta #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36013.6300215875 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36013.6300215875/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36013.6300215875/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36013.6300215875/(1*1*${_u_distance}) variable V0_metal equal 36013.6300215875/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36013.6300215875*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36013.6300215875 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16102.65 -16102.65 -16183.565 -16183.565 313.15 313.15 36013.63 36013.63 2399.8456 2399.8456 1000 -16017.796 -16017.796 -16089.984 -16089.984 279.37505 279.37505 36101.773 36101.773 6283.5672 6283.5672 Loop time of 80.5606 on 1 procs for 1000 steps with 2000 atoms Performance: 1.072 ns/day, 22.378 hours/ns, 12.413 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 | 80.451 | 80.451 | 80.451 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022907 | 0.022907 | 0.022907 | 0.0 | 0.03 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.076432 | 0.076432 | 0.076432 | 0.0 | 0.09 Other | | 0.009702 | | | 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: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16017.796 -16017.796 -16089.984 -16089.984 279.37505 279.37505 36101.773 36101.773 6283.5672 6283.5672 2000 -16017.178 -16017.178 -16101.156 -16101.156 325.00543 325.00543 36219.053 36219.053 -1061.7741 -1061.7741 Loop time of 81.8983 on 1 procs for 1000 steps with 2000 atoms Performance: 1.055 ns/day, 22.750 hours/ns, 12.210 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.792 | 81.792 | 81.792 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022355 | 0.022355 | 0.022355 | 0.0 | 0.03 Output | 5.05e-05 | 5.05e-05 | 5.05e-05 | 0.0 | 0.00 Modify | 0.074601 | 0.074601 | 0.074601 | 0.0 | 0.09 Other | | 0.009536 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128964.0 ave 128964 max 128964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128964 Ave neighs/atom = 64.482000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16017.178 -16017.178 -16101.156 -16101.156 325.00543 325.00543 36219.053 36219.053 -1061.7741 -1061.7741 3000 -16020.831 -16020.831 -16103.855 -16103.855 321.31119 321.31119 36172.21 36172.21 1218.2757 1218.2757 Loop time of 81.5463 on 1 procs for 1000 steps with 2000 atoms Performance: 1.060 ns/day, 22.652 hours/ns, 12.263 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.44 | 81.44 | 81.44 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022369 | 0.022369 | 0.022369 | 0.0 | 0.03 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.074309 | 0.074309 | 0.074309 | 0.0 | 0.09 Other | | 0.009444 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128568.0 ave 128568 max 128568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128568 Ave neighs/atom = 64.284000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16020.831 -16020.831 -16103.855 -16103.855 321.31119 321.31119 36172.21 36172.21 1218.2757 1218.2757 4000 -16021.227 -16021.227 -16097.726 -16097.726 296.06159 296.06159 36179.087 36179.087 1271.725 1271.725 Loop time of 78.5826 on 1 procs for 1000 steps with 2000 atoms Performance: 1.099 ns/day, 21.828 hours/ns, 12.725 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.481 | 78.481 | 78.481 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021546 | 0.021546 | 0.021546 | 0.0 | 0.03 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.071379 | 0.071379 | 0.071379 | 0.0 | 0.09 Other | | 0.009021 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128582.0 ave 128582 max 128582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128582 Ave neighs/atom = 64.291000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16021.227 -16021.227 -16097.726 -16097.726 296.06159 296.06159 36179.087 36179.087 1271.725 1271.725 5000 -16020.117 -16020.117 -16096.988 -16096.988 297.49726 297.49726 36221.832 36221.832 -1218.2761 -1218.2761 Loop time of 79.3903 on 1 procs for 1000 steps with 2000 atoms Performance: 1.088 ns/day, 22.053 hours/ns, 12.596 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.287 | 79.287 | 79.287 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021716 | 0.021716 | 0.021716 | 0.0 | 0.03 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.072244 | 0.072244 | 0.072244 | 0.0 | 0.09 Other | | 0.009061 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128912.0 ave 128912 max 128912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128912 Ave neighs/atom = 64.456000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 318.139534823156, Press = 85.5325965827877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16020.117 -16020.117 -16096.988 -16096.988 297.49726 297.49726 36221.832 36221.832 -1218.2761 -1218.2761 6000 -16020.437 -16020.437 -16098.253 -16098.253 301.15484 301.15484 36242.802 36242.802 -2124.476 -2124.476 Loop time of 79.7828 on 1 procs for 1000 steps with 2000 atoms Performance: 1.083 ns/day, 22.162 hours/ns, 12.534 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.676 | 79.676 | 79.676 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021864 | 0.021864 | 0.021864 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.075852 | 0.075852 | 0.075852 | 0.0 | 0.10 Other | | 0.009125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128706.0 ave 128706 max 128706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128706 Ave neighs/atom = 64.353000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.232307933628, Press = -5.57890162871106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16020.437 -16020.437 -16098.253 -16098.253 301.15484 301.15484 36242.802 36242.802 -2124.476 -2124.476 7000 -16021.327 -16021.327 -16097.131 -16097.131 293.36944 293.36944 36202.415 36202.415 93.937812 93.937812 Loop time of 77.3598 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.489 hours/ns, 12.927 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.256 | 77.256 | 77.256 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021334 | 0.021334 | 0.021334 | 0.0 | 0.03 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.073889 | 0.073889 | 0.073889 | 0.0 | 0.10 Other | | 0.008844 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128660.0 ave 128660 max 128660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128660 Ave neighs/atom = 64.330000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.293413642171, Press = 45.3228779395426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16021.327 -16021.327 -16097.131 -16097.131 293.36944 293.36944 36202.415 36202.415 93.937812 93.937812 8000 -16019.513 -16019.513 -16104.101 -16104.101 327.36176 327.36176 36224.619 36224.619 -1591.4081 -1591.4081 Loop time of 80.1465 on 1 procs for 1000 steps with 2000 atoms Performance: 1.078 ns/day, 22.263 hours/ns, 12.477 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.039 | 80.039 | 80.039 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021881 | 0.021881 | 0.021881 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.076125 | 0.076125 | 0.076125 | 0.0 | 0.09 Other | | 0.009152 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128644.0 ave 128644 max 128644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128644 Ave neighs/atom = 64.322000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.116081535727, Press = 11.7204538940968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16019.513 -16019.513 -16104.101 -16104.101 327.36176 327.36176 36224.619 36224.619 -1591.4081 -1591.4081 9000 -16021.964 -16021.964 -16098.699 -16098.699 296.96879 296.96879 36186.203 36186.203 849.63336 849.63336 Loop time of 78.9604 on 1 procs for 1000 steps with 2000 atoms Performance: 1.094 ns/day, 21.933 hours/ns, 12.665 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.855 | 78.855 | 78.855 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021461 | 0.021461 | 0.021461 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.075257 | 0.075257 | 0.075257 | 0.0 | 0.10 Other | | 0.009009 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128482.0 ave 128482 max 128482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128482 Ave neighs/atom = 64.241000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.880950110475, Press = 19.2380697678232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16021.964 -16021.964 -16098.699 -16098.699 296.96879 296.96879 36186.203 36186.203 849.63336 849.63336 10000 -16018.932 -16018.932 -16102.734 -16102.734 324.32519 324.32519 36213.366 36213.366 -789.13868 -789.13868 Loop time of 80.0856 on 1 procs for 1000 steps with 2000 atoms Performance: 1.079 ns/day, 22.246 hours/ns, 12.487 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.978 | 79.978 | 79.978 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021925 | 0.021925 | 0.021925 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.076359 | 0.076359 | 0.076359 | 0.0 | 0.10 Other | | 0.009191 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128622.0 ave 128622 max 128622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128622 Ave neighs/atom = 64.311000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.808557611782, Press = 6.92622452943239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16018.932 -16018.932 -16102.734 -16102.734 324.32519 324.32519 36213.366 36213.366 -789.13868 -789.13868 11000 -16016.355 -16016.355 -16098.749 -16098.749 318.87293 318.87293 36189.815 36189.815 923.94762 923.94762 Loop time of 78.8609 on 1 procs for 1000 steps with 2000 atoms Performance: 1.096 ns/day, 21.906 hours/ns, 12.681 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.755 | 78.755 | 78.755 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021541 | 0.021541 | 0.021541 | 0.0 | 0.03 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.075244 | 0.075244 | 0.075244 | 0.0 | 0.10 Other | | 0.009064 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128514.0 ave 128514 max 128514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128514 Ave neighs/atom = 64.257000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.077276521284, Press = 0.38962777878406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16016.355 -16016.355 -16098.749 -16098.749 318.87293 318.87293 36189.815 36189.815 923.94762 923.94762 12000 -16019.886 -16019.886 -16098.601 -16098.601 304.63814 304.63814 36157.917 36157.917 2368.7917 2368.7917 Loop time of 79.6549 on 1 procs for 1000 steps with 2000 atoms Performance: 1.085 ns/day, 22.126 hours/ns, 12.554 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.548 | 79.548 | 79.548 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021782 | 0.021782 | 0.021782 | 0.0 | 0.03 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.075708 | 0.075708 | 0.075708 | 0.0 | 0.10 Other | | 0.009105 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128684.0 ave 128684 max 128684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128684 Ave neighs/atom = 64.342000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.960883344568, Press = 9.6504154182324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16019.886 -16019.886 -16098.601 -16098.601 304.63814 304.63814 36157.917 36157.917 2368.7917 2368.7917 13000 -16018.491 -16018.491 -16099.776 -16099.776 314.57977 314.57977 36193.366 36193.366 588.2221 588.2221 Loop time of 79.286 on 1 procs for 1000 steps with 2000 atoms Performance: 1.090 ns/day, 22.024 hours/ns, 12.613 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.179 | 79.179 | 79.179 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021827 | 0.021827 | 0.021827 | 0.0 | 0.03 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.075621 | 0.075621 | 0.075621 | 0.0 | 0.10 Other | | 0.009119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128714.0 ave 128714 max 128714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128714 Ave neighs/atom = 64.357000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.793478443598, Press = 4.11262587663088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16018.491 -16018.491 -16099.776 -16099.776 314.57977 314.57977 36193.366 36193.366 588.2221 588.2221 14000 -16022.222 -16022.222 -16100.717 -16100.717 303.78645 303.78645 36190.256 36190.256 510.81688 510.81688 Loop time of 79.4367 on 1 procs for 1000 steps with 2000 atoms Performance: 1.088 ns/day, 22.066 hours/ns, 12.589 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.33 | 79.33 | 79.33 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021727 | 0.021727 | 0.021727 | 0.0 | 0.03 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.075523 | 0.075523 | 0.075523 | 0.0 | 0.10 Other | | 0.009103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128654.0 ave 128654 max 128654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128654 Ave neighs/atom = 64.327000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.869487985958, Press = 2.8262820683221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16022.222 -16022.222 -16100.717 -16100.717 303.78645 303.78645 36190.256 36190.256 510.81688 510.81688 15000 -16018.585 -16018.585 -16100.948 -16100.948 318.75176 318.75176 36158.023 36158.023 2287.2166 2287.2166 Loop time of 79.4426 on 1 procs for 1000 steps with 2000 atoms Performance: 1.088 ns/day, 22.067 hours/ns, 12.588 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.336 | 79.336 | 79.336 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021863 | 0.021863 | 0.021863 | 0.0 | 0.03 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.075857 | 0.075857 | 0.075857 | 0.0 | 0.10 Other | | 0.00916 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128594.0 ave 128594 max 128594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128594 Ave neighs/atom = 64.297000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.622047023539, Press = 0.174332470365246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16018.585 -16018.585 -16100.948 -16100.948 318.75176 318.75176 36158.023 36158.023 2287.2166 2287.2166 16000 -16021.477 -16021.477 -16102.618 -16102.618 314.02329 314.02329 36224.5 36224.5 -1370.8439 -1370.8439 Loop time of 80.5296 on 1 procs for 1000 steps with 2000 atoms Performance: 1.073 ns/day, 22.369 hours/ns, 12.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.422 | 80.422 | 80.422 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021936 | 0.021936 | 0.021936 | 0.0 | 0.03 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.076504 | 0.076504 | 0.076504 | 0.0 | 0.10 Other | | 0.009252 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128652.0 ave 128652 max 128652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128652 Ave neighs/atom = 64.326000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.45463162853, Press = -1.22122268046395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16021.477 -16021.477 -16102.618 -16102.618 314.02329 314.02329 36224.5 36224.5 -1370.8439 -1370.8439 17000 -16021.359 -16021.359 -16100.887 -16100.887 307.78034 307.78034 36214.709 36214.709 -809.78222 -809.78222 Loop time of 81.0368 on 1 procs for 1000 steps with 2000 atoms Performance: 1.066 ns/day, 22.510 hours/ns, 12.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.929 | 80.929 | 80.929 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022102 | 0.022102 | 0.022102 | 0.0 | 0.03 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.076797 | 0.076797 | 0.076797 | 0.0 | 0.09 Other | | 0.00929 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128592.0 ave 128592 max 128592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128592 Ave neighs/atom = 64.296000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.484000029285, Press = 6.17883160624756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16021.359 -16021.359 -16100.887 -16100.887 307.78034 307.78034 36214.709 36214.709 -809.78222 -809.78222 18000 -16021.056 -16021.056 -16097.664 -16097.664 296.48033 296.48033 36163.488 36163.488 1961.2363 1961.2363 Loop time of 80.1909 on 1 procs for 1000 steps with 2000 atoms Performance: 1.077 ns/day, 22.275 hours/ns, 12.470 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.083 | 80.083 | 80.083 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02192 | 0.02192 | 0.02192 | 0.0 | 0.03 Output | 4.18e-05 | 4.18e-05 | 4.18e-05 | 0.0 | 0.00 Modify | 0.07653 | 0.07653 | 0.07653 | 0.0 | 0.10 Other | | 0.009201 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128582.0 ave 128582 max 128582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128582 Ave neighs/atom = 64.291000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.507612395235, Press = 2.97630642153494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16021.056 -16021.056 -16097.664 -16097.664 296.48033 296.48033 36163.488 36163.488 1961.2363 1961.2363 19000 -16017.412 -16017.412 -16095.932 -16095.932 303.8832 303.8832 36180.897 36180.897 1324.9725 1324.9725 Loop time of 78.7901 on 1 procs for 1000 steps with 2000 atoms Performance: 1.097 ns/day, 21.886 hours/ns, 12.692 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.684 | 78.684 | 78.684 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021573 | 0.021573 | 0.021573 | 0.0 | 0.03 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.075194 | 0.075194 | 0.075194 | 0.0 | 0.10 Other | | 0.008996 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128826.0 ave 128826 max 128826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128826 Ave neighs/atom = 64.413000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.424699279171, Press = -1.26487912365176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16017.412 -16017.412 -16095.932 -16095.932 303.8832 303.8832 36180.897 36180.897 1324.9725 1324.9725 20000 -16019.484 -16019.484 -16098.571 -16098.571 306.07449 306.07449 36201.187 36201.187 -4.3187294 -4.3187294 Loop time of 79.0942 on 1 procs for 1000 steps with 2000 atoms Performance: 1.092 ns/day, 21.971 hours/ns, 12.643 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.988 | 78.988 | 78.988 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021723 | 0.021723 | 0.021723 | 0.0 | 0.03 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.075186 | 0.075186 | 0.075186 | 0.0 | 0.10 Other | | 0.009035 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128804.0 ave 128804 max 128804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128804 Ave neighs/atom = 64.402000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.622560537513, Press = 1.03881220652328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16019.484 -16019.484 -16098.571 -16098.571 306.07449 306.07449 36201.187 36201.187 -4.3187294 -4.3187294 21000 -16021.349 -16021.349 -16100.006 -16100.006 304.40957 304.40957 36203.47 36203.47 -151.94063 -151.94063 Loop time of 79.7355 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.149 hours/ns, 12.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.629 | 79.629 | 79.629 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021716 | 0.021716 | 0.021716 | 0.0 | 0.03 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.075748 | 0.075748 | 0.075748 | 0.0 | 0.09 Other | | 0.009089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128764.0 ave 128764 max 128764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128764 Ave neighs/atom = 64.382000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.647587630475, Press = -0.00662998046105965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16021.349 -16021.349 -16100.006 -16100.006 304.40957 304.40957 36203.47 36203.47 -151.94063 -151.94063 22000 -16015.784 -16015.784 -16097.097 -16097.097 314.68908 314.68908 36227.77 36227.77 -1190.6235 -1190.6235 Loop time of 80.3812 on 1 procs for 1000 steps with 2000 atoms Performance: 1.075 ns/day, 22.328 hours/ns, 12.441 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.273 | 80.273 | 80.273 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022027 | 0.022027 | 0.022027 | 0.0 | 0.03 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.076606 | 0.076606 | 0.076606 | 0.0 | 0.10 Other | | 0.009215 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128668.0 ave 128668 max 128668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128668 Ave neighs/atom = 64.334000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.659266770808, Press = 0.0359692551513979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16015.784 -16015.784 -16097.097 -16097.097 314.68908 314.68908 36227.77 36227.77 -1190.6235 -1190.6235 23000 -16017.008 -16017.008 -16098.146 -16098.146 314.01188 314.01188 36256.083 36256.083 -2785.1045 -2785.1045 Loop time of 80.2666 on 1 procs for 1000 steps with 2000 atoms Performance: 1.076 ns/day, 22.296 hours/ns, 12.458 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.159 | 80.159 | 80.159 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022001 | 0.022001 | 0.022001 | 0.0 | 0.03 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.076619 | 0.076619 | 0.076619 | 0.0 | 0.10 Other | | 0.00921 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128702.0 ave 128702 max 128702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128702 Ave neighs/atom = 64.351000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.528980581325, Press = 1.07528390204594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16017.008 -16017.008 -16098.146 -16098.146 314.01188 314.01188 36256.083 36256.083 -2785.1045 -2785.1045 24000 -16020.484 -16020.484 -16101.663 -16101.663 314.17031 314.17031 36197.898 36197.898 58.082805 58.082805 Loop time of 79.6849 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.135 hours/ns, 12.549 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.578 | 79.578 | 79.578 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021851 | 0.021851 | 0.021851 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.075693 | 0.075693 | 0.075693 | 0.0 | 0.09 Other | | 0.009153 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128602.0 ave 128602 max 128602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128602 Ave neighs/atom = 64.301000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.476532447042, Press = 2.7046223178711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16020.484 -16020.484 -16101.663 -16101.663 314.17031 314.17031 36197.898 36197.898 58.082805 58.082805 25000 -16022.332 -16022.332 -16102.648 -16102.648 310.83168 310.83168 36159.574 36159.574 2034.0966 2034.0966 Loop time of 78.2102 on 1 procs for 1000 steps with 2000 atoms Performance: 1.105 ns/day, 21.725 hours/ns, 12.786 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.105 | 78.105 | 78.105 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02144 | 0.02144 | 0.02144 | 0.0 | 0.03 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.07459 | 0.07459 | 0.07459 | 0.0 | 0.10 Other | | 0.008928 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128604.0 ave 128604 max 128604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128604 Ave neighs/atom = 64.302000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.449770657591, Press = 2.58467705419436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16022.332 -16022.332 -16102.648 -16102.648 310.83168 310.83168 36159.574 36159.574 2034.0966 2034.0966 26000 -16019.12 -16019.12 -16100.416 -16100.416 314.62264 314.62264 36215.071 36215.071 -778.91572 -778.91572 Loop time of 77.1995 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.444 hours/ns, 12.953 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.096 | 77.096 | 77.096 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02118 | 0.02118 | 0.02118 | 0.0 | 0.03 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.073585 | 0.073585 | 0.073585 | 0.0 | 0.10 Other | | 0.008769 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128606.0 ave 128606 max 128606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128606 Ave neighs/atom = 64.303000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.413146563292, Press = -0.200354911700869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16019.12 -16019.12 -16100.416 -16100.416 314.62264 314.62264 36215.071 36215.071 -778.91572 -778.91572 27000 -16018.703 -16018.703 -16103.126 -16103.126 326.7246 326.7246 36198.657 36198.657 -8.2321285 -8.2321285 Loop time of 77.441 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.511 hours/ns, 12.913 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.337 | 77.337 | 77.337 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021142 | 0.021142 | 0.021142 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.07376 | 0.07376 | 0.07376 | 0.0 | 0.10 Other | | 0.008829 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128582.0 ave 128582 max 128582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128582 Ave neighs/atom = 64.291000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.460605285177, Press = 1.35592959231432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16018.703 -16018.703 -16103.126 -16103.126 326.7246 326.7246 36198.657 36198.657 -8.2321285 -8.2321285 28000 -16019.233 -16019.233 -16096.725 -16096.725 299.90014 299.90014 36216.93 36216.93 -724.45224 -724.45224 Loop time of 77.2871 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.469 hours/ns, 12.939 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.183 | 77.183 | 77.183 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021271 | 0.021271 | 0.021271 | 0.0 | 0.03 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.073738 | 0.073738 | 0.073738 | 0.0 | 0.10 Other | | 0.008846 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128618.0 ave 128618 max 128618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128618 Ave neighs/atom = 64.309000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.445920538462, Press = 1.41773825797025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16019.233 -16019.233 -16096.725 -16096.725 299.90014 299.90014 36216.93 36216.93 -724.45224 -724.45224 29000 -16016.311 -16016.311 -16096.777 -16096.777 311.41075 311.41075 36152.292 36152.292 2799.412 2799.412 Loop time of 77.1911 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.442 hours/ns, 12.955 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.087 | 77.087 | 77.087 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021144 | 0.021144 | 0.021144 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.073653 | 0.073653 | 0.073653 | 0.0 | 0.10 Other | | 0.008803 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128692.0 ave 128692 max 128692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128692 Ave neighs/atom = 64.346000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.447676840555, Press = 3.00295354275177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16016.311 -16016.311 -16096.777 -16096.777 311.41075 311.41075 36152.292 36152.292 2799.412 2799.412 30000 -16019.909 -16019.909 -16103.358 -16103.358 322.95608 322.95608 36159.89 36159.89 1943.7124 1943.7124 Loop time of 77.0459 on 1 procs for 1000 steps with 2000 atoms Performance: 1.121 ns/day, 21.402 hours/ns, 12.979 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.942 | 76.942 | 76.942 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021225 | 0.021225 | 0.021225 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.073514 | 0.073514 | 0.073514 | 0.0 | 0.10 Other | | 0.008796 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128714.0 ave 128714 max 128714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128714 Ave neighs/atom = 64.357000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.471044753076, Press = -1.09032179189602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16019.909 -16019.909 -16103.358 -16103.358 322.95608 322.95608 36159.89 36159.89 1943.7124 1943.7124 31000 -16017.184 -16017.184 -16098.856 -16098.856 316.08088 316.08088 36243.92 36243.92 -2141.0176 -2141.0176 Loop time of 76.7207 on 1 procs for 1000 steps with 2000 atoms Performance: 1.126 ns/day, 21.311 hours/ns, 13.034 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.618 | 76.618 | 76.618 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020989 | 0.020989 | 0.020989 | 0.0 | 0.03 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.073224 | 0.073224 | 0.073224 | 0.0 | 0.10 Other | | 0.008728 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128568.0 ave 128568 max 128568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128568 Ave neighs/atom = 64.284000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.548479496873, Press = 0.404667662710055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16017.184 -16017.184 -16098.856 -16098.856 316.08088 316.08088 36243.92 36243.92 -2141.0176 -2141.0176 32000 -16022.564 -16022.564 -16101.41 -16101.41 305.14228 305.14228 36215.895 36215.895 -937.80758 -937.80758 Loop time of 76.3436 on 1 procs for 1000 steps with 2000 atoms Performance: 1.132 ns/day, 21.207 hours/ns, 13.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.241 | 76.241 | 76.241 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021072 | 0.021072 | 0.021072 | 0.0 | 0.03 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.073037 | 0.073037 | 0.073037 | 0.0 | 0.10 Other | | 0.008736 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128598.0 ave 128598 max 128598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128598 Ave neighs/atom = 64.299000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.567216695701, Press = 1.71800882573427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16022.564 -16022.564 -16101.41 -16101.41 305.14228 305.14228 36215.895 36215.895 -937.80758 -937.80758 33000 -16017.751 -16017.751 -16099.737 -16099.737 317.29343 317.29343 36177.823 36177.823 1299.4779 1299.4779 Loop time of 76.4959 on 1 procs for 1000 steps with 2000 atoms Performance: 1.129 ns/day, 21.249 hours/ns, 13.073 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.393 | 76.393 | 76.393 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02099 | 0.02099 | 0.02099 | 0.0 | 0.03 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.072814 | 0.072814 | 0.072814 | 0.0 | 0.10 Other | | 0.008729 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128586.0 ave 128586 max 128586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128586 Ave neighs/atom = 64.293000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.539239668991, Press = 1.63937673276269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16017.751 -16017.751 -16099.737 -16099.737 317.29343 317.29343 36177.823 36177.823 1299.4779 1299.4779 34000 -16020.844 -16020.844 -16097.289 -16097.289 295.85158 295.85158 36190.387 36190.387 651.11039 651.11039 Loop time of 77.0099 on 1 procs for 1000 steps with 2000 atoms Performance: 1.122 ns/day, 21.392 hours/ns, 12.985 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.907 | 76.907 | 76.907 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021095 | 0.021095 | 0.021095 | 0.0 | 0.03 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.073327 | 0.073327 | 0.073327 | 0.0 | 0.10 Other | | 0.008768 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128732.0 ave 128732 max 128732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128732 Ave neighs/atom = 64.366000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.500687240044, Press = 1.08136543932792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16020.844 -16020.844 -16097.289 -16097.289 295.85158 295.85158 36190.387 36190.387 651.11039 651.11039 35000 -16015.649 -16015.649 -16099.33 -16099.33 323.85426 323.85426 36205.003 36205.003 -126.62741 -126.62741 Loop time of 76.1138 on 1 procs for 1000 steps with 2000 atoms Performance: 1.135 ns/day, 21.143 hours/ns, 13.138 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.011 | 76.011 | 76.011 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020956 | 0.020956 | 0.020956 | 0.0 | 0.03 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.072665 | 0.072665 | 0.072665 | 0.0 | 0.10 Other | | 0.008735 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128756.0 ave 128756 max 128756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128756 Ave neighs/atom = 64.378000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.491605259376, Press = 0.994922508795429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16015.649 -16015.649 -16099.33 -16099.33 323.85426 323.85426 36205.003 36205.003 -126.62741 -126.62741 36000 -16020.428 -16020.428 -16102.574 -16102.574 317.9127 317.9127 36175.462 36175.462 1243.3976 1243.3976 Loop time of 76.0567 on 1 procs for 1000 steps with 2000 atoms Performance: 1.136 ns/day, 21.127 hours/ns, 13.148 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.955 | 75.955 | 75.955 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020886 | 0.020886 | 0.020886 | 0.0 | 0.03 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.072512 | 0.072512 | 0.072512 | 0.0 | 0.10 Other | | 0.008627 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128702.0 ave 128702 max 128702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128702 Ave neighs/atom = 64.351000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.583176193672, Press = 1.30205055232579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16020.428 -16020.428 -16102.574 -16102.574 317.9127 317.9127 36175.462 36175.462 1243.3976 1243.3976 37000 -16015.201 -16015.201 -16098.733 -16098.733 323.27997 323.27997 36171.28 36171.28 1842.4768 1842.4768 Loop time of 73.8137 on 1 procs for 1000 steps with 2000 atoms Performance: 1.171 ns/day, 20.504 hours/ns, 13.548 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.715 | 73.715 | 73.715 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020333 | 0.020333 | 0.020333 | 0.0 | 0.03 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.070576 | 0.070576 | 0.070576 | 0.0 | 0.10 Other | | 0.008235 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128690.0 ave 128690 max 128690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128690 Ave neighs/atom = 64.345000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.566677945569, Press = -0.407483541637135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16015.201 -16015.201 -16098.733 -16098.733 323.27997 323.27997 36171.28 36171.28 1842.4768 1842.4768 38000 -16019.989 -16019.989 -16102.154 -16102.154 317.98795 317.98795 36226.218 36226.218 -1425.8679 -1425.8679 Loop time of 74.3015 on 1 procs for 1000 steps with 2000 atoms Performance: 1.163 ns/day, 20.639 hours/ns, 13.459 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.202 | 74.202 | 74.202 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020533 | 0.020533 | 0.020533 | 0.0 | 0.03 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.070767 | 0.070767 | 0.070767 | 0.0 | 0.10 Other | | 0.008308 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128764.0 ave 128764 max 128764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128764 Ave neighs/atom = 64.382000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.629456151101, Press = -1.35746535700307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16019.989 -16019.989 -16102.154 -16102.154 317.98795 317.98795 36226.218 36226.218 -1425.8679 -1425.8679 39000 -16017.841 -16017.841 -16099.779 -16099.779 317.1067 317.1067 36241.472 36241.472 -1957.3458 -1957.3458 Loop time of 74.7678 on 1 procs for 1000 steps with 2000 atoms Performance: 1.156 ns/day, 20.769 hours/ns, 13.375 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.667 | 74.667 | 74.667 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020503 | 0.020503 | 0.020503 | 0.0 | 0.03 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.071761 | 0.071761 | 0.071761 | 0.0 | 0.10 Other | | 0.008466 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128540.0 ave 128540 max 128540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128540 Ave neighs/atom = 64.270000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.654641343037, Press = 1.02754465952533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16017.841 -16017.841 -16099.779 -16099.779 317.1067 317.1067 36241.472 36241.472 -1957.3458 -1957.3458 40000 -16019.595 -16019.595 -16100.88 -16100.88 314.58511 314.58511 36198.528 36198.528 192.26727 192.26727 Loop time of 74.0979 on 1 procs for 1000 steps with 2000 atoms Performance: 1.166 ns/day, 20.583 hours/ns, 13.496 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.998 | 73.998 | 73.998 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020467 | 0.020467 | 0.020467 | 0.0 | 0.03 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.070792 | 0.070792 | 0.070792 | 0.0 | 0.10 Other | | 0.008246 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128562.0 ave 128562 max 128562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128562 Ave neighs/atom = 64.281000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.607103061802, Press = 1.1304000245898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16019.595 -16019.595 -16100.88 -16100.88 314.58511 314.58511 36198.528 36198.528 192.26727 192.26727 41000 -16020.011 -16020.011 -16100.713 -16100.713 312.32582 312.32582 36209.101 36209.101 -378.81018 -378.81018 Loop time of 73.72 on 1 procs for 1000 steps with 2000 atoms Performance: 1.172 ns/day, 20.478 hours/ns, 13.565 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.621 | 73.621 | 73.621 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020303 | 0.020303 | 0.020303 | 0.0 | 0.03 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.070185 | 0.070185 | 0.070185 | 0.0 | 0.10 Other | | 0.008163 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128598.0 ave 128598 max 128598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128598 Ave neighs/atom = 64.299000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.592829832608, Press = 0.255549642755458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16020.011 -16020.011 -16100.713 -16100.713 312.32582 312.32582 36209.101 36209.101 -378.81018 -378.81018 42000 -16021.603 -16021.603 -16101.304 -16101.304 308.45059 308.45059 36238.048 36238.048 -2015.9973 -2015.9973 Loop time of 74.3569 on 1 procs for 1000 steps with 2000 atoms Performance: 1.162 ns/day, 20.655 hours/ns, 13.449 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.257 | 74.257 | 74.257 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020385 | 0.020385 | 0.020385 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.070734 | 0.070734 | 0.070734 | 0.0 | 0.10 Other | | 0.008327 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128584.0 ave 128584 max 128584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128584 Ave neighs/atom = 64.292000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.497278671212, Press = 0.581139961706526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16021.603 -16021.603 -16101.304 -16101.304 308.45059 308.45059 36238.048 36238.048 -2015.9973 -2015.9973 43000 -16018.679 -16018.679 -16101.177 -16101.177 319.27823 319.27823 36184.942 36184.942 914.42046 914.42046 Loop time of 74.7491 on 1 procs for 1000 steps with 2000 atoms Performance: 1.156 ns/day, 20.764 hours/ns, 13.378 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.649 | 74.649 | 74.649 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020594 | 0.020594 | 0.020594 | 0.0 | 0.03 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.07136 | 0.07136 | 0.07136 | 0.0 | 0.10 Other | | 0.008378 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128548.0 ave 128548 max 128548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128548 Ave neighs/atom = 64.274000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.443454111729, Press = 1.10673235010269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16018.679 -16018.679 -16101.177 -16101.177 319.27823 319.27823 36184.942 36184.942 914.42046 914.42046 44000 -16021.226 -16021.226 -16099.367 -16099.367 302.41697 302.41697 36172.879 36172.879 1619.3648 1619.3648 Loop time of 74.7006 on 1 procs for 1000 steps with 2000 atoms Performance: 1.157 ns/day, 20.750 hours/ns, 13.387 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.6 | 74.6 | 74.6 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020476 | 0.020476 | 0.020476 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.071443 | 0.071443 | 0.071443 | 0.0 | 0.10 Other | | 0.008345 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128650.0 ave 128650 max 128650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128650 Ave neighs/atom = 64.325000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.388688335088, Press = 0.0315229022958458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16021.226 -16021.226 -16099.367 -16099.367 302.41697 302.41697 36172.879 36172.879 1619.3648 1619.3648 45000 -16020.061 -16020.061 -16099.538 -16099.538 307.58337 307.58337 36276.057 36276.057 -3849.461 -3849.461 Loop time of 74.2892 on 1 procs for 1000 steps with 2000 atoms Performance: 1.163 ns/day, 20.636 hours/ns, 13.461 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.19 | 74.19 | 74.19 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020491 | 0.020491 | 0.020491 | 0.0 | 0.03 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.070802 | 0.070802 | 0.070802 | 0.0 | 0.10 Other | | 0.008348 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128812.0 ave 128812 max 128812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128812 Ave neighs/atom = 64.406000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.376528990543, Press = -0.880145932145852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16020.061 -16020.061 -16099.538 -16099.538 307.58337 307.58337 36276.057 36276.057 -3849.461 -3849.461 46000 -16020.276 -16020.276 -16101.462 -16101.462 314.19644 314.19644 36246.321 36246.321 -2336.595 -2336.595 Loop time of 73.4887 on 1 procs for 1000 steps with 2000 atoms Performance: 1.176 ns/day, 20.414 hours/ns, 13.608 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.39 | 73.39 | 73.39 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020355 | 0.020355 | 0.020355 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.070451 | 0.070451 | 0.070451 | 0.0 | 0.10 Other | | 0.008231 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128524.0 ave 128524 max 128524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128524 Ave neighs/atom = 64.262000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.338132667655, Press = 1.9239919086276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16020.276 -16020.276 -16101.462 -16101.462 314.19644 314.19644 36246.321 36246.321 -2336.595 -2336.595 47000 -16018.715 -16018.715 -16100.421 -16100.421 316.20904 316.20904 36174.089 36174.089 1480.1408 1480.1408 Loop time of 73.1808 on 1 procs for 1000 steps with 2000 atoms Performance: 1.181 ns/day, 20.328 hours/ns, 13.665 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.084 | 73.084 | 73.084 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019934 | 0.019934 | 0.019934 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.069441 | 0.069441 | 0.069441 | 0.0 | 0.09 Other | | 0.007867 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128572.0 ave 128572 max 128572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128572 Ave neighs/atom = 64.286000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.301319151896, Press = 0.773254793923248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16018.715 -16018.715 -16100.421 -16100.421 316.20904 316.20904 36174.089 36174.089 1480.1408 1480.1408 48000 -16020.403 -16020.403 -16099.911 -16099.911 307.70182 307.70182 36190.389 36190.389 600.52386 600.52386 Loop time of 72.9515 on 1 procs for 1000 steps with 2000 atoms Performance: 1.184 ns/day, 20.264 hours/ns, 13.708 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.855 | 72.855 | 72.855 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019896 | 0.019896 | 0.019896 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.068789 | 0.068789 | 0.068789 | 0.0 | 0.09 Other | | 0.007819 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128658.0 ave 128658 max 128658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128658 Ave neighs/atom = 64.329000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.288334760511, Press = 0.587606666460489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16020.403 -16020.403 -16099.911 -16099.911 307.70182 307.70182 36190.389 36190.389 600.52386 600.52386 49000 -16016.998 -16016.998 -16099.699 -16099.699 320.06051 320.06051 36174.822 36174.822 1580.787 1580.787 Loop time of 73.1837 on 1 procs for 1000 steps with 2000 atoms Performance: 1.181 ns/day, 20.329 hours/ns, 13.664 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.087 | 73.087 | 73.087 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019877 | 0.019877 | 0.019877 | 0.0 | 0.03 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.069296 | 0.069296 | 0.069296 | 0.0 | 0.09 Other | | 0.007833 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128686.0 ave 128686 max 128686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128686 Ave neighs/atom = 64.343000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.307883455153, Press = -0.448891546298983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16016.998 -16016.998 -16099.699 -16099.699 320.06051 320.06051 36174.822 36174.822 1580.787 1580.787 50000 -16019.002 -16019.002 -16098.538 -16098.538 307.81242 307.81242 36240.4 36240.4 -1856.5216 -1856.5216 Loop time of 72.7622 on 1 procs for 1000 steps with 2000 atoms Performance: 1.187 ns/day, 20.212 hours/ns, 13.743 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.666 | 72.666 | 72.666 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019649 | 0.019649 | 0.019649 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.068785 | 0.068785 | 0.068785 | 0.0 | 0.09 Other | | 0.00791 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128710.0 ave 128710 max 128710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128710 Ave neighs/atom = 64.355000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.32681371473, Press = -0.577209188510864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16019.002 -16019.002 -16098.538 -16098.538 307.81242 307.81242 36240.4 36240.4 -1856.5216 -1856.5216 51000 -16020.901 -16020.901 -16103.146 -16103.146 318.29416 318.29416 36258.407 36258.407 -3276.9998 -3276.9998 Loop time of 72.9801 on 1 procs for 1000 steps with 2000 atoms Performance: 1.184 ns/day, 20.272 hours/ns, 13.702 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.883 | 72.883 | 72.883 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019836 | 0.019836 | 0.019836 | 0.0 | 0.03 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.069406 | 0.069406 | 0.069406 | 0.0 | 0.10 Other | | 0.007956 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128634.0 ave 128634 max 128634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128634 Ave neighs/atom = 64.317000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.318405636069, Press = 2.04460335299789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16020.901 -16020.901 -16103.146 -16103.146 318.29416 318.29416 36258.407 36258.407 -3276.9998 -3276.9998 52000 -16016.142 -16016.142 -16097.857 -16097.857 316.24608 316.24608 36177.442 36177.442 1490.3377 1490.3377 Loop time of 72.9781 on 1 procs for 1000 steps with 2000 atoms Performance: 1.184 ns/day, 20.272 hours/ns, 13.703 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.881 | 72.881 | 72.881 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019805 | 0.019805 | 0.019805 | 0.0 | 0.03 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.06969 | 0.06969 | 0.06969 | 0.0 | 0.10 Other | | 0.008034 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128490.0 ave 128490 max 128490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128490 Ave neighs/atom = 64.245000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.321074864232, Press = 0.752214712368566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16016.142 -16016.142 -16097.857 -16097.857 316.24608 316.24608 36177.442 36177.442 1490.3377 1490.3377 53000 -16021.633 -16021.633 -16104.209 -16104.209 319.57592 319.57592 36205.043 36205.043 -515.56424 -515.56424 Loop time of 72.8898 on 1 procs for 1000 steps with 2000 atoms Performance: 1.185 ns/day, 20.247 hours/ns, 13.719 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.793 | 72.793 | 72.793 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01966 | 0.01966 | 0.01966 | 0.0 | 0.03 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.069159 | 0.069159 | 0.069159 | 0.0 | 0.09 Other | | 0.007996 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128744.0 ave 128744 max 128744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128744 Ave neighs/atom = 64.372000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 36201.0755355114 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0