# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.170121654868126*${_u_distance} variable latticeconst_converted equal 3.170121654868126*1 lattice bcc ${latticeconst_converted} lattice bcc 3.17012165486813 Lattice spacing in x,y,z = 3.17012 3.17012 3.17012 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.7012 31.7012 31.7012) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.009758 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim SNAP_ZuoChenLi_2019quadratic_Mo__MO_692442138123_000 pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31858.680633562 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31858.680633562/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31858.680633562/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31858.680633562/(1*1*${_u_distance}) variable V0_metal equal 31858.680633562/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31858.680633562*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31858.680633562 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -21638.025 -21638.025 -21703.437 -21703.437 253.15 253.15 31858.681 31858.681 2193.0646 2193.0646 1000 -21572.85 -21572.85 -21637.846 -21637.846 251.54183 251.54183 32010.886 32010.886 202.90959 202.90959 Loop time of 504.072 on 1 procs for 1000 steps with 2000 atoms Performance: 0.171 ns/day, 140.020 hours/ns, 1.984 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 503.88 | 503.88 | 503.88 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025589 | 0.025589 | 0.025589 | 0.0 | 0.01 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15652 | 0.15652 | 0.15652 | 0.0 | 0.03 Other | | 0.01149 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -21572.85 -21572.85 -21637.846 -21637.846 251.54183 251.54183 32010.886 32010.886 202.90959 202.90959 2000 -21570.806 -21570.806 -21634.076 -21634.076 244.85873 244.85873 31982.184 31982.184 2963.4516 2963.4516 Loop time of 499.719 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.811 hours/ns, 2.001 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.56 | 499.56 | 499.56 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045816 | 0.045816 | 0.045816 | 0.0 | 0.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.10141 | 0.10141 | 0.10141 | 0.0 | 0.02 Other | | 0.01135 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221010 ave 221010 max 221010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221010 Ave neighs/atom = 110.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -21570.806 -21570.806 -21634.076 -21634.076 244.85873 244.85873 31982.184 31982.184 2963.4516 2963.4516 3000 -21573.945 -21573.945 -21645.047 -21645.047 275.17308 275.17308 32008.619 32008.619 -1275.8032 -1275.8032 Loop time of 491.092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.415 hours/ns, 2.036 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.92 | 490.92 | 490.92 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058311 | 0.058311 | 0.058311 | 0.0 | 0.01 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.099722 | 0.099722 | 0.099722 | 0.0 | 0.02 Other | | 0.01106 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220690 ave 220690 max 220690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220690 Ave neighs/atom = 110.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -21573.945 -21573.945 -21645.047 -21645.047 275.17308 275.17308 32008.619 32008.619 -1275.8032 -1275.8032 4000 -21570.636 -21570.636 -21636.581 -21636.581 255.21365 255.21365 32029.716 32029.716 -1594.4123 -1594.4123 Loop time of 487.817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.505 hours/ns, 2.050 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.68 | 487.68 | 487.68 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025134 | 0.025134 | 0.025134 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10025 | 0.10025 | 0.10025 | 0.0 | 0.02 Other | | 0.01121 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221194 ave 221194 max 221194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221194 Ave neighs/atom = 110.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -21570.636 -21570.636 -21636.581 -21636.581 255.21365 255.21365 32029.716 32029.716 -1594.4123 -1594.4123 5000 -21574.762 -21574.762 -21634.659 -21634.659 231.80941 231.80941 31984.718 31984.718 2221.9568 2221.9568 Loop time of 481.213 on 1 procs for 1000 steps with 2000 atoms Performance: 0.180 ns/day, 133.670 hours/ns, 2.078 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.1 | 481.1 | 481.1 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025261 | 0.025261 | 0.025261 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080279 | 0.080279 | 0.080279 | 0.0 | 0.02 Other | | 0.01098 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220432 ave 220432 max 220432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220432 Ave neighs/atom = 110.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.700925608975, Press = 126.239287951532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -21574.762 -21574.762 -21634.659 -21634.659 231.80941 231.80941 31984.718 31984.718 2221.9568 2221.9568 6000 -21572.994 -21572.994 -21636.212 -21636.212 244.66237 244.66237 31992.506 31992.506 991.1281 991.1281 Loop time of 477.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.181 ns/day, 132.642 hours/ns, 2.094 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 477.36 | 477.36 | 477.36 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025011 | 0.025011 | 0.025011 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1141 | 0.1141 | 0.1141 | 0.0 | 0.02 Other | | 0.01103 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220560 ave 220560 max 220560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220560 Ave neighs/atom = 110.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.152887809637, Press = 79.8615190526288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -21572.994 -21572.994 -21636.212 -21636.212 244.66237 244.66237 31992.506 31992.506 991.1281 991.1281 7000 -21570.336 -21570.336 -21638.643 -21638.643 264.3544 264.3544 32057.512 32057.512 -4056.9496 -4056.9496 Loop time of 494.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.499 hours/ns, 2.020 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 494.83 | 494.83 | 494.83 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044665 | 0.044665 | 0.044665 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11585 | 0.11585 | 0.11585 | 0.0 | 0.02 Other | | 0.01098 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220704 ave 220704 max 220704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220704 Ave neighs/atom = 110.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.743966321119, Press = 24.1300404338291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -21570.336 -21570.336 -21638.643 -21638.643 264.3544 264.3544 32057.512 32057.512 -4056.9496 -4056.9496 8000 -21573.074 -21573.074 -21638.768 -21638.768 254.24281 254.24281 31986.385 31986.385 1536.5437 1536.5437 Loop time of 488.244 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.623 hours/ns, 2.048 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 488.09 | 488.09 | 488.09 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025243 | 0.025243 | 0.025243 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12083 | 0.12083 | 0.12083 | 0.0 | 0.02 Other | | 0.01108 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220570 ave 220570 max 220570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220570 Ave neighs/atom = 110.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.049948748814, Press = 12.1694422985998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -21573.074 -21573.074 -21638.768 -21638.768 254.24281 254.24281 31986.385 31986.385 1536.5437 1536.5437 9000 -21573.313 -21573.313 -21635.147 -21635.147 239.30098 239.30098 32012.313 32012.313 122.33258 122.33258 Loop time of 487.955 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.543 hours/ns, 2.049 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.76 | 487.76 | 487.76 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044533 | 0.044533 | 0.044533 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12297 | 0.12297 | 0.12297 | 0.0 | 0.03 Other | | 0.03094 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221044 ave 221044 max 221044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221044 Ave neighs/atom = 110.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.328963688766, Press = 11.0317534217155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -21573.313 -21573.313 -21635.147 -21635.147 239.30098 239.30098 32012.313 32012.313 122.33258 122.33258 10000 -21571.353 -21571.353 -21637.227 -21637.227 254.942 254.942 31962.651 31962.651 4115.9076 4115.9076 Loop time of 489.361 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.934 hours/ns, 2.043 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 489.22 | 489.22 | 489.22 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044743 | 0.044743 | 0.044743 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.083702 | 0.083702 | 0.083702 | 0.0 | 0.02 Other | | 0.01097 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220498 ave 220498 max 220498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220498 Ave neighs/atom = 110.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.617985501862, Press = 9.8504257696457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -21571.353 -21571.353 -21637.227 -21637.227 254.942 254.942 31962.651 31962.651 4115.9076 4115.9076 11000 -21572.065 -21572.065 -21639.31 -21639.31 260.24707 260.24707 32056.014 32056.014 -4012.9525 -4012.9525 Loop time of 479.951 on 1 procs for 1000 steps with 2000 atoms Performance: 0.180 ns/day, 133.320 hours/ns, 2.084 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 479.83 | 479.83 | 479.83 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024531 | 0.024531 | 0.024531 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.083219 | 0.083219 | 0.083219 | 0.0 | 0.02 Other | | 0.01181 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221222 ave 221222 max 221222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221222 Ave neighs/atom = 110.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.618307555282, Press = 12.9060261859689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -21572.065 -21572.065 -21639.31 -21639.31 260.24707 260.24707 32056.014 32056.014 -4012.9525 -4012.9525 12000 -21572.638 -21572.638 -21637.638 -21637.638 251.55758 251.55758 32025.395 32025.395 -1453.2239 -1453.2239 Loop time of 482.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 134.104 hours/ns, 2.071 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.62 | 482.62 | 482.62 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024589 | 0.024589 | 0.024589 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10376 | 0.10376 | 0.10376 | 0.0 | 0.02 Other | | 0.03097 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220554 ave 220554 max 220554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220554 Ave neighs/atom = 110.277 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.490377052173, Press = 0.188515701262572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -21572.638 -21572.638 -21637.638 -21637.638 251.55758 251.55758 32025.395 32025.395 -1453.2239 -1453.2239 13000 -21571.113 -21571.113 -21636.773 -21636.773 254.11016 254.11016 31973.636 31973.636 3009.8769 3009.8769 Loop time of 479.296 on 1 procs for 1000 steps with 2000 atoms Performance: 0.180 ns/day, 133.138 hours/ns, 2.086 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 479.12 | 479.12 | 479.12 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024983 | 0.024983 | 0.024983 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12428 | 0.12428 | 0.12428 | 0.0 | 0.03 Other | | 0.03115 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220550 ave 220550 max 220550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220550 Ave neighs/atom = 110.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.479248618924, Press = 4.21202104363356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -21571.113 -21571.113 -21636.773 -21636.773 254.11016 254.11016 31973.636 31973.636 3009.8769 3009.8769 14000 -21574.082 -21574.082 -21638.355 -21638.355 248.74157 248.74157 32012.583 32012.583 -601.69811 -601.69811 Loop time of 487.889 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.525 hours/ns, 2.050 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.74 | 487.74 | 487.74 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034931 | 0.034931 | 0.034931 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.084102 | 0.084102 | 0.084102 | 0.0 | 0.02 Other | | 0.03108 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221074 ave 221074 max 221074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221074 Ave neighs/atom = 110.537 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.41711530385, Press = 3.18499969881313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -21574.082 -21574.082 -21638.355 -21638.355 248.74157 248.74157 32012.583 32012.583 -601.69811 -601.69811 15000 -21571.944 -21571.944 -21634.979 -21634.979 243.95451 243.95451 32002.347 32002.347 824.31123 824.31123 Loop time of 480.22 on 1 procs for 1000 steps with 2000 atoms Performance: 0.180 ns/day, 133.394 hours/ns, 2.082 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 480.02 | 480.02 | 480.02 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024909 | 0.024909 | 0.024909 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16379 | 0.16379 | 0.16379 | 0.0 | 0.03 Other | | 0.01105 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220972 ave 220972 max 220972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220972 Ave neighs/atom = 110.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.302468695547, Press = 4.52916302444743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -21571.944 -21571.944 -21634.979 -21634.979 243.95451 243.95451 32002.347 32002.347 824.31123 824.31123 16000 -21571.088 -21571.088 -21639.07 -21639.07 263.09713 263.09713 32028.18 32028.18 -1699.3071 -1699.3071 Loop time of 486.811 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.225 hours/ns, 2.054 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.67 | 486.67 | 486.67 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0252 | 0.0252 | 0.0252 | 0.0 | 0.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10437 | 0.10437 | 0.10437 | 0.0 | 0.02 Other | | 0.0111 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220710 ave 220710 max 220710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220710 Ave neighs/atom = 110.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.129996942121, Press = 9.37433043733593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -21571.088 -21571.088 -21639.07 -21639.07 263.09713 263.09713 32028.18 32028.18 -1699.3071 -1699.3071 17000 -21570.877 -21570.877 -21640.935 -21640.935 271.13415 271.13415 32033.372 32033.372 -2361.541 -2361.541 Loop time of 498.441 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.456 hours/ns, 2.006 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.25 | 498.25 | 498.25 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025757 | 0.025757 | 0.025757 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15673 | 0.15673 | 0.15673 | 0.0 | 0.03 Other | | 0.01161 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220750 ave 220750 max 220750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220750 Ave neighs/atom = 110.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.954864933224, Press = 2.5261930058729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -21570.877 -21570.877 -21640.935 -21640.935 271.13415 271.13415 32033.372 32033.372 -2361.541 -2361.541 18000 -21574.004 -21574.004 -21637.317 -21637.317 245.02624 245.02624 31998.062 31998.062 1140.5144 1140.5144 Loop time of 498.242 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.400 hours/ns, 2.007 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.02 | 498.02 | 498.02 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025756 | 0.025756 | 0.025756 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16621 | 0.16621 | 0.16621 | 0.0 | 0.03 Other | | 0.03145 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220900 ave 220900 max 220900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220900 Ave neighs/atom = 110.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.927267671138, Press = 1.64122056060786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -21574.004 -21574.004 -21637.317 -21637.317 245.02624 245.02624 31998.062 31998.062 1140.5144 1140.5144 19000 -21571.175 -21571.175 -21638.625 -21638.625 261.03995 261.03995 31975.55 31975.55 2895.874 2895.874 Loop time of 491.597 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.555 hours/ns, 2.034 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.48 | 491.48 | 491.48 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025228 | 0.025228 | 0.025228 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084749 | 0.084749 | 0.084749 | 0.0 | 0.02 Other | | 0.0112 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220916 ave 220916 max 220916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220916 Ave neighs/atom = 110.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.990231822262, Press = 2.72906741669002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -21571.175 -21571.175 -21638.625 -21638.625 261.03995 261.03995 31975.55 31975.55 2895.874 2895.874 20000 -21572.922 -21572.922 -21638.379 -21638.379 253.32468 253.32468 32003.921 32003.921 189.88318 189.88318 Loop time of 493.012 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 136.948 hours/ns, 2.028 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.85 | 492.85 | 492.85 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025511 | 0.025511 | 0.025511 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12329 | 0.12329 | 0.12329 | 0.0 | 0.03 Other | | 0.01139 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221290 ave 221290 max 221290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221290 Ave neighs/atom = 110.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.003320965802, Press = 8.39134637995572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -21572.922 -21572.922 -21638.379 -21638.379 253.32468 253.32468 32003.921 32003.921 189.88318 189.88318 21000 -21569.345 -21569.345 -21636.841 -21636.841 261.21579 261.21579 32045.972 32045.972 -2420.5574 -2420.5574 Loop time of 500.024 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.896 hours/ns, 2.000 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.8 | 499.8 | 499.8 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025552 | 0.025552 | 0.025552 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18535 | 0.18535 | 0.18535 | 0.0 | 0.04 Other | | 0.01124 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220908 ave 220908 max 220908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220908 Ave neighs/atom = 110.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.162452983837, Press = -0.627643355002505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -21569.345 -21569.345 -21636.841 -21636.841 261.21579 261.21579 32045.972 32045.972 -2420.5574 -2420.5574 22000 -21575.742 -21575.742 -21639.758 -21639.758 247.74818 247.74818 31987.826 31987.826 1410.956 1410.956 Loop time of 485.833 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 134.954 hours/ns, 2.058 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 485.67 | 485.67 | 485.67 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02569 | 0.02569 | 0.02569 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12625 | 0.12625 | 0.12625 | 0.0 | 0.03 Other | | 0.01133 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220654 ave 220654 max 220654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220654 Ave neighs/atom = 110.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.141854533408, Press = 2.30454334347811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -21575.742 -21575.742 -21639.758 -21639.758 247.74818 247.74818 31987.826 31987.826 1410.956 1410.956 23000 -21571.422 -21571.422 -21636.398 -21636.398 251.46377 251.46377 32012.108 32012.108 -91.077491 -91.077491 Loop time of 497.419 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 138.172 hours/ns, 2.010 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 497.26 | 497.26 | 497.26 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045438 | 0.045438 | 0.045438 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10472 | 0.10472 | 0.10472 | 0.0 | 0.02 Other | | 0.01129 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221052 ave 221052 max 221052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221052 Ave neighs/atom = 110.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.040984192921, Press = 3.72210378648436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -21571.422 -21571.422 -21636.398 -21636.398 251.46377 251.46377 32012.108 32012.108 -91.077491 -91.077491 24000 -21575.274 -21575.274 -21638.48 -21638.48 244.61554 244.61554 32013.233 32013.233 -515.37652 -515.37652 Loop time of 488.014 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.559 hours/ns, 2.049 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.86 | 487.86 | 487.86 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045547 | 0.045547 | 0.045547 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.095112 | 0.095112 | 0.095112 | 0.0 | 0.02 Other | | 0.01138 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220674 ave 220674 max 220674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220674 Ave neighs/atom = 110.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.959940483619, Press = 1.9625132706722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -21575.274 -21575.274 -21638.48 -21638.48 244.61554 244.61554 32013.233 32013.233 -515.37652 -515.37652 25000 -21570.791 -21570.791 -21637.474 -21637.474 258.07209 258.07209 31978.568 31978.568 2529.8346 2529.8346 Loop time of 495.068 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.519 hours/ns, 2.020 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 494.89 | 494.89 | 494.89 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041327 | 0.041327 | 0.041327 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12182 | 0.12182 | 0.12182 | 0.0 | 0.02 Other | | 0.01121 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220698 ave 220698 max 220698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220698 Ave neighs/atom = 110.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.006651998988, Press = 3.46510139637839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -21570.791 -21570.791 -21637.474 -21637.474 258.07209 258.07209 31978.568 31978.568 2529.8346 2529.8346 26000 -21571.77 -21571.77 -21635.9 -21635.9 248.18824 248.18824 32032.999 32032.999 -1646.068 -1646.068 Loop time of 487.005 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.279 hours/ns, 2.053 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.87 | 486.87 | 486.87 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02474 | 0.02474 | 0.02474 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10342 | 0.10342 | 0.10342 | 0.0 | 0.02 Other | | 0.01102 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220940 ave 220940 max 220940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220940 Ave neighs/atom = 110.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.039837639008, Press = 2.4480002706962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -21571.77 -21571.77 -21635.9 -21635.9 248.18824 248.18824 32032.999 32032.999 -1646.068 -1646.068 27000 -21573.151 -21573.151 -21634.477 -21634.477 237.33956 237.33956 31997.388 31997.388 1390.5681 1390.5681 Loop time of 479.433 on 1 procs for 1000 steps with 2000 atoms Performance: 0.180 ns/day, 133.176 hours/ns, 2.086 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 479.23 | 479.23 | 479.23 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024904 | 0.024904 | 0.024904 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16388 | 0.16388 | 0.16388 | 0.0 | 0.03 Other | | 0.0111 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220516 ave 220516 max 220516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220516 Ave neighs/atom = 110.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.04267888124, Press = 2.3288203160796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -21573.151 -21573.151 -21634.477 -21634.477 237.33956 237.33956 31997.388 31997.388 1390.5681 1390.5681 28000 -21570.788 -21570.788 -21636.228 -21636.228 253.25809 253.25809 32031.842 32031.842 -1654.9825 -1654.9825 Loop time of 490.364 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.212 hours/ns, 2.039 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.24 | 490.24 | 490.24 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025117 | 0.025117 | 0.025117 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083867 | 0.083867 | 0.083867 | 0.0 | 0.02 Other | | 0.01119 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220686 ave 220686 max 220686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220686 Ave neighs/atom = 110.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.099746467607, Press = 2.54645732801188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -21570.788 -21570.788 -21636.228 -21636.228 253.25809 253.25809 32031.842 32031.842 -1654.9825 -1654.9825 29000 -21574.271 -21574.271 -21636.051 -21636.051 239.09352 239.09352 31974.022 31974.022 2971.055 2971.055 Loop time of 490.936 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.371 hours/ns, 2.037 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.76 | 490.76 | 490.76 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044799 | 0.044799 | 0.044799 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12378 | 0.12378 | 0.12378 | 0.0 | 0.03 Other | | 0.01105 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220570 ave 220570 max 220570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220570 Ave neighs/atom = 110.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17606034327, Press = 2.3285602113284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -21574.271 -21574.271 -21636.051 -21636.051 239.09352 239.09352 31974.022 31974.022 2971.055 2971.055 30000 -21572.512 -21572.512 -21636.223 -21636.223 246.56834 246.56834 32065.392 32065.392 -4292.6671 -4292.6671 Loop time of 489.333 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.926 hours/ns, 2.044 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 489.13 | 489.13 | 489.13 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024858 | 0.024858 | 0.024858 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16386 | 0.16386 | 0.16386 | 0.0 | 0.03 Other | | 0.01108 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220926 ave 220926 max 220926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220926 Ave neighs/atom = 110.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.151045274641, Press = 3.46970137212818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -21572.512 -21572.512 -21636.223 -21636.223 246.56834 246.56834 32065.392 32065.392 -4292.6671 -4292.6671 31000 -21575.169 -21575.169 -21637.698 -21637.698 241.99338 241.99338 31997.302 31997.302 737.66476 737.66476 Loop time of 489.491 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.970 hours/ns, 2.043 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 489.33 | 489.33 | 489.33 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025376 | 0.025376 | 0.025376 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12429 | 0.12429 | 0.12429 | 0.0 | 0.03 Other | | 0.01122 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220366 ave 220366 max 220366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220366 Ave neighs/atom = 110.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.067428712944, Press = 0.716364095588943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -21575.169 -21575.169 -21637.698 -21637.698 241.99338 241.99338 31997.302 31997.302 737.66476 737.66476 32000 -21572.923 -21572.923 -21639.835 -21639.835 258.95559 258.95559 32011.116 32011.116 -503.62391 -503.62391 Loop time of 488.622 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.728 hours/ns, 2.047 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 488.48 | 488.48 | 488.48 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025456 | 0.025456 | 0.025456 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10527 | 0.10527 | 0.10527 | 0.0 | 0.02 Other | | 0.01136 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220992 ave 220992 max 220992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220992 Ave neighs/atom = 110.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.101315420594, Press = 2.38675539143053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -21572.923 -21572.923 -21639.835 -21639.835 258.95559 258.95559 32011.116 32011.116 -503.62391 -503.62391 33000 -21570.887 -21570.887 -21638.175 -21638.175 260.41086 260.41086 32037.811 32037.811 -2395.6148 -2395.6148 Loop time of 483.018 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 134.172 hours/ns, 2.070 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.88 | 482.88 | 482.88 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02521 | 0.02521 | 0.02521 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10458 | 0.10458 | 0.10458 | 0.0 | 0.02 Other | | 0.01121 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221118 ave 221118 max 221118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221118 Ave neighs/atom = 110.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.120204052945, Press = 0.65236142442533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -21570.887 -21570.887 -21638.175 -21638.175 260.41086 260.41086 32037.811 32037.811 -2395.6148 -2395.6148 34000 -21572.36 -21572.36 -21637.288 -21637.288 251.2779 251.2779 31992.059 31992.059 1387.5776 1387.5776 Loop time of 494.22 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.283 hours/ns, 2.023 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 494.09 | 494.09 | 494.09 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02501 | 0.02501 | 0.02501 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.094754 | 0.094754 | 0.094754 | 0.0 | 0.02 Other | | 0.01108 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220812 ave 220812 max 220812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220812 Ave neighs/atom = 110.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.05400001969, Press = 1.8607793744761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -21572.36 -21572.36 -21637.288 -21637.288 251.2779 251.2779 31992.059 31992.059 1387.5776 1387.5776 35000 -21571.856 -21571.856 -21635.644 -21635.644 246.86472 246.86472 32039.055 32039.055 -1977.7015 -1977.7015 Loop time of 498.999 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.611 hours/ns, 2.004 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.86 | 498.86 | 498.86 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025465 | 0.025465 | 0.025465 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10551 | 0.10551 | 0.10551 | 0.0 | 0.02 Other | | 0.01136 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221040 ave 221040 max 221040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221040 Ave neighs/atom = 110.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.008590076648, Press = 2.39367319919952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -21571.856 -21571.856 -21635.644 -21635.644 246.86472 246.86472 32039.055 32039.055 -1977.7015 -1977.7015 36000 -21572.909 -21572.909 -21635.82 -21635.82 243.47118 243.47118 31988.646 31988.646 1892.2533 1892.2533 Loop time of 496.278 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 137.855 hours/ns, 2.015 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 496.07 | 496.07 | 496.07 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025232 | 0.025232 | 0.025232 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12632 | 0.12632 | 0.12632 | 0.0 | 0.03 Other | | 0.05176 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220594 ave 220594 max 220594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220594 Ave neighs/atom = 110.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.949484605328, Press = 1.61347156921492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -21572.909 -21572.909 -21635.82 -21635.82 243.47118 243.47118 31988.646 31988.646 1892.2533 1892.2533 37000 -21574.267 -21574.267 -21638.677 -21638.677 249.27409 249.27409 32018.799 32018.799 -949.75232 -949.75232 Loop time of 478.5 on 1 procs for 1000 steps with 2000 atoms Performance: 0.181 ns/day, 132.917 hours/ns, 2.090 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 478.32 | 478.32 | 478.32 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024723 | 0.024723 | 0.024723 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14292 | 0.14292 | 0.14292 | 0.0 | 0.03 Other | | 0.01087 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220868 ave 220868 max 220868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220868 Ave neighs/atom = 110.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.950718016814, Press = 2.43849935001545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -21574.267 -21574.267 -21638.677 -21638.677 249.27409 249.27409 32018.799 32018.799 -949.75232 -949.75232 38000 -21573.659 -21573.659 -21639.591 -21639.591 255.1641 255.1641 32003.473 32003.473 249.76712 249.76712 Loop time of 483.261 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 134.239 hours/ns, 2.069 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 483.12 | 483.12 | 483.12 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024904 | 0.024904 | 0.024904 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083346 | 0.083346 | 0.083346 | 0.0 | 0.02 Other | | 0.031 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220920 ave 220920 max 220920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220920 Ave neighs/atom = 110.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.940045986498, Press = 0.481655431500787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -21573.659 -21573.659 -21639.591 -21639.591 255.1641 255.1641 32003.473 32003.473 249.76712 249.76712 39000 -21573.878 -21573.878 -21637.04 -21637.04 244.44352 244.44352 31973.2 31973.2 2928.2472 2928.2472 Loop time of 485.862 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 134.962 hours/ns, 2.058 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 485.72 | 485.72 | 485.72 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02478 | 0.02478 | 0.02478 | 0.0 | 0.01 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.10308 | 0.10308 | 0.10308 | 0.0 | 0.02 Other | | 0.01109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221026 ave 221026 max 221026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221026 Ave neighs/atom = 110.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.953219585142, Press = 3.40001445505921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -21573.878 -21573.878 -21637.04 -21637.04 244.44352 244.44352 31973.2 31973.2 2928.2472 2928.2472 40000 -21571.544 -21571.544 -21637.671 -21637.671 255.91511 255.91511 32046.065 32046.065 -2954.6531 -2954.6531 Loop time of 488.626 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.729 hours/ns, 2.047 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 488.45 | 488.45 | 488.45 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025029 | 0.025029 | 0.025029 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12362 | 0.12362 | 0.12362 | 0.0 | 0.03 Other | | 0.03109 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221104 ave 221104 max 221104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221104 Ave neighs/atom = 110.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.895888091431, Press = 1.06888746687766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -21571.544 -21571.544 -21637.671 -21637.671 255.91511 255.91511 32046.065 32046.065 -2954.6531 -2954.6531 41000 -21575.378 -21575.378 -21641.009 -21641.009 254.00051 254.00051 31996.441 31996.441 583.82731 583.82731 Loop time of 486.879 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.244 hours/ns, 2.054 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.76 | 486.76 | 486.76 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024833 | 0.024833 | 0.024833 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.083403 | 0.083403 | 0.083403 | 0.0 | 0.02 Other | | 0.0111 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220564 ave 220564 max 220564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220564 Ave neighs/atom = 110.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.877271246841, Press = 0.846682480967976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -21575.378 -21575.378 -21641.009 -21641.009 254.00051 254.00051 31996.441 31996.441 583.82731 583.82731 42000 -21571.884 -21571.884 -21638.839 -21638.839 259.12076 259.12076 32002.854 32002.854 557.01921 557.01921 Loop time of 490.458 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.238 hours/ns, 2.039 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.34 | 490.34 | 490.34 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024836 | 0.024836 | 0.024836 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.083789 | 0.083789 | 0.083789 | 0.0 | 0.02 Other | | 0.01106 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221312 ave 221312 max 221312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221312 Ave neighs/atom = 110.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.864597664947, Press = 2.27638215623871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -21571.884 -21571.884 -21638.839 -21638.839 259.12076 259.12076 32002.854 32002.854 557.01921 557.01921 43000 -21573.124 -21573.124 -21639.69 -21639.69 257.61788 257.61788 32020.179 32020.179 -1035.6217 -1035.6217 Loop time of 487.353 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.376 hours/ns, 2.052 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.2 | 487.2 | 487.2 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044823 | 0.044823 | 0.044823 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.094037 | 0.094037 | 0.094037 | 0.0 | 0.02 Other | | 0.01112 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221070 ave 221070 max 221070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221070 Ave neighs/atom = 110.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.86659053168, Press = 1.41877906073405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -21573.124 -21573.124 -21639.69 -21639.69 257.61788 257.61788 32020.179 32020.179 -1035.6217 -1035.6217 44000 -21569.842 -21569.842 -21636.78 -21636.78 259.05957 259.05957 31995.449 31995.449 1386.2633 1386.2633 Loop time of 486.286 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 135.079 hours/ns, 2.056 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.13 | 486.13 | 486.13 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024862 | 0.024862 | 0.024862 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1243 | 0.1243 | 0.1243 | 0.0 | 0.03 Other | | 0.01113 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220764 ave 220764 max 220764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220764 Ave neighs/atom = 110.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.945360549346, Press = 1.95802664109653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -21569.842 -21569.842 -21636.78 -21636.78 259.05957 259.05957 31995.449 31995.449 1386.2633 1386.2633 45000 -21572.19 -21572.19 -21639.487 -21639.487 260.44419 260.44419 32066.065 32066.065 -4624.6221 -4624.6221 Loop time of 451.353 on 1 procs for 1000 steps with 2000 atoms Performance: 0.191 ns/day, 125.376 hours/ns, 2.216 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 451.21 | 451.21 | 451.21 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024679 | 0.024679 | 0.024679 | 0.0 | 0.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.10369 | 0.10369 | 0.10369 | 0.0 | 0.02 Other | | 0.01094 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220936 ave 220936 max 220936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220936 Ave neighs/atom = 110.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.975955189107, Press = 0.948563496271571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -21572.19 -21572.19 -21639.487 -21639.487 260.44419 260.44419 32066.065 32066.065 -4624.6221 -4624.6221 46000 -21570.785 -21570.785 -21638.172 -21638.172 260.79524 260.79524 31991.321 31991.321 1581.5616 1581.5616 Loop time of 448.419 on 1 procs for 1000 steps with 2000 atoms Performance: 0.193 ns/day, 124.561 hours/ns, 2.230 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 448.22 | 448.22 | 448.22 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024839 | 0.024839 | 0.024839 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12329 | 0.12329 | 0.12329 | 0.0 | 0.03 Other | | 0.05096 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220814 ave 220814 max 220814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220814 Ave neighs/atom = 110.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.96548302788, Press = 0.687616121878245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -21570.785 -21570.785 -21638.172 -21638.172 260.79524 260.79524 31991.321 31991.321 1581.5616 1581.5616 47000 -21573.556 -21573.556 -21637.26 -21637.26 246.53868 246.53868 32004.869 32004.869 447.18522 447.18522 Loop time of 429.308 on 1 procs for 1000 steps with 2000 atoms Performance: 0.201 ns/day, 119.252 hours/ns, 2.329 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.17 | 429.17 | 429.17 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024954 | 0.024954 | 0.024954 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1039 | 0.1039 | 0.1039 | 0.0 | 0.02 Other | | 0.01094 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221092 ave 221092 max 221092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221092 Ave neighs/atom = 110.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.987207038658, Press = 1.96889299643814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -21573.556 -21573.556 -21637.26 -21637.26 246.53868 246.53868 32004.869 32004.869 447.18522 447.18522 48000 -21573.004 -21573.004 -21639.347 -21639.347 256.75377 256.75377 32015.946 32015.946 -703.02717 -703.02717 Loop time of 417.626 on 1 procs for 1000 steps with 2000 atoms Performance: 0.207 ns/day, 116.007 hours/ns, 2.394 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 417.48 | 417.48 | 417.48 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02496 | 0.02496 | 0.02496 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10595 | 0.10595 | 0.10595 | 0.0 | 0.03 Other | | 0.01109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220920 ave 220920 max 220920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220920 Ave neighs/atom = 110.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.033683948013, Press = 1.25773288242295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -21573.004 -21573.004 -21639.347 -21639.347 256.75377 256.75377 32015.946 32015.946 -703.02717 -703.02717 49000 -21573.277 -21573.277 -21641.076 -21641.076 262.39256 262.39256 32013.26 32013.26 -761.33433 -761.33433 Loop time of 412.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.209 ns/day, 114.672 hours/ns, 2.422 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 412.7 | 412.7 | 412.7 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024877 | 0.024877 | 0.024877 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.084078 | 0.084078 | 0.084078 | 0.0 | 0.02 Other | | 0.0111 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221036 ave 221036 max 221036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221036 Ave neighs/atom = 110.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.073634830739, Press = 1.77757076887129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -21573.277 -21573.277 -21641.076 -21641.076 262.39256 262.39256 32013.26 32013.26 -761.33433 -761.33433 50000 -21571.683 -21571.683 -21636.439 -21636.439 250.61325 250.61325 32026.429 32026.429 -1127.1442 -1127.1442 Loop time of 404.189 on 1 procs for 1000 steps with 2000 atoms Performance: 0.214 ns/day, 112.275 hours/ns, 2.474 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 404.05 | 404.05 | 404.05 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044957 | 0.044957 | 0.044957 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.0842 | 0.0842 | 0.0842 | 0.0 | 0.02 Other | | 0.0111 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221132 ave 221132 max 221132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221132 Ave neighs/atom = 110.566 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.065326879908, Press = 0.678400050793684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -21571.683 -21571.683 -21636.439 -21636.439 250.61325 250.61325 32026.429 32026.429 -1127.1442 -1127.1442 51000 -21573.301 -21573.301 -21639.178 -21639.178 254.95255 254.95255 31985.821 31985.821 1647.9294 1647.9294 Loop time of 409.974 on 1 procs for 1000 steps with 2000 atoms Performance: 0.211 ns/day, 113.882 hours/ns, 2.439 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 409.85 | 409.85 | 409.85 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024926 | 0.024926 | 0.024926 | 0.0 | 0.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.083993 | 0.083993 | 0.083993 | 0.0 | 0.02 Other | | 0.01109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220702 ave 220702 max 220702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220702 Ave neighs/atom = 110.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.061972967273, Press = 0.794133220972102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -21573.301 -21573.301 -21639.178 -21639.178 254.95255 254.95255 31985.821 31985.821 1647.9294 1647.9294 52000 -21572.965 -21572.965 -21639.506 -21639.506 257.52131 257.52131 32009.107 32009.107 -110.24971 -110.24971 Loop time of 409.212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.211 ns/day, 113.670 hours/ns, 2.444 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 409.04 | 409.04 | 409.04 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044605 | 0.044605 | 0.044605 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11325 | 0.11325 | 0.11325 | 0.0 | 0.03 Other | | 0.0109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221180 ave 221180 max 221180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221180 Ave neighs/atom = 110.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.113209845171, Press = 1.86651553694602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -21572.965 -21572.965 -21639.506 -21639.506 257.52131 257.52131 32009.107 32009.107 -110.24971 -110.24971 53000 -21572.088 -21572.088 -21636.752 -21636.752 250.25587 250.25587 32020.492 32020.492 -720.69003 -720.69003 Loop time of 420.636 on 1 procs for 1000 steps with 2000 atoms Performance: 0.205 ns/day, 116.843 hours/ns, 2.377 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 420.5 | 420.5 | 420.5 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024857 | 0.024857 | 0.024857 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10365 | 0.10365 | 0.10365 | 0.0 | 0.02 Other | | 0.01107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220912 ave 220912 max 220912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220912 Ave neighs/atom = 110.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.143465680697, Press = 0.67614664959925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -21572.088 -21572.088 -21636.752 -21636.752 250.25587 250.25587 32020.492 32020.492 -720.69003 -720.69003 54000 -21568.372 -21568.372 -21637.801 -21637.801 268.69502 268.69502 31986.065 31986.065 2058.8057 2058.8057 Loop time of 408.263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.212 ns/day, 113.406 hours/ns, 2.449 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 408.06 | 408.06 | 408.06 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074875 | 0.074875 | 0.074875 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11358 | 0.11358 | 0.11358 | 0.0 | 0.03 Other | | 0.01095 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220600 ave 220600 max 220600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220600 Ave neighs/atom = 110.3 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.147087597096, Press = 1.3505479777867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -21568.372 -21568.372 -21637.801 -21637.801 268.69502 268.69502 31986.065 31986.065 2058.8057 2058.8057 55000 -21572.701 -21572.701 -21638.504 -21638.504 254.66315 254.66315 32050.619 32050.619 -3321.4981 -3321.4981 Loop time of 413.371 on 1 procs for 1000 steps with 2000 atoms Performance: 0.209 ns/day, 114.825 hours/ns, 2.419 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 413.25 | 413.25 | 413.25 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024773 | 0.024773 | 0.024773 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083513 | 0.083513 | 0.083513 | 0.0 | 0.02 Other | | 0.01101 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221024 ave 221024 max 221024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221024 Ave neighs/atom = 110.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189302283899, Press = 1.44859929040162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -21572.701 -21572.701 -21638.504 -21638.504 254.66315 254.66315 32050.619 32050.619 -3321.4981 -3321.4981 56000 -21571.434 -21571.434 -21637.141 -21637.141 254.28989 254.28989 31991.192 31991.192 1689.3454 1689.3454 Loop time of 408.465 on 1 procs for 1000 steps with 2000 atoms Performance: 0.212 ns/day, 113.462 hours/ns, 2.448 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 408.34 | 408.34 | 408.34 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024944 | 0.024944 | 0.024944 | 0.0 | 0.01 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.084152 | 0.084152 | 0.084152 | 0.0 | 0.02 Other | | 0.01114 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220706 ave 220706 max 220706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220706 Ave neighs/atom = 110.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.194299831935, Press = 0.229748884963705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -21571.434 -21571.434 -21637.141 -21637.141 254.28989 254.28989 31991.192 31991.192 1689.3454 1689.3454 57000 -21573.157 -21573.157 -21638.031 -21638.031 251.06712 251.06712 32004.579 32004.579 518.57076 518.57076 Loop time of 400.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 111.292 hours/ns, 2.496 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 400.53 | 400.53 | 400.53 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025163 | 0.025163 | 0.025163 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083826 | 0.083826 | 0.083826 | 0.0 | 0.02 Other | | 0.01098 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220908 ave 220908 max 220908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220908 Ave neighs/atom = 110.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.181974376993, Press = 1.47935248707459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -21573.157 -21573.157 -21638.031 -21638.031 251.06712 251.06712 32004.579 32004.579 518.57076 518.57076 58000 -21571.347 -21571.347 -21635.342 -21635.342 247.66569 247.66569 32007.654 32007.654 713.8145 713.8145 Loop time of 377.783 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.940 hours/ns, 2.647 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 377.66 | 377.66 | 377.66 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024853 | 0.024853 | 0.024853 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08452 | 0.08452 | 0.08452 | 0.0 | 0.02 Other | | 0.01097 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220916 ave 220916 max 220916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220916 Ave neighs/atom = 110.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.185902569266, Press = 1.45270515258582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -21571.347 -21571.347 -21635.342 -21635.342 247.66569 247.66569 32007.654 32007.654 713.8145 713.8145 59000 -21572.433 -21572.433 -21636.925 -21636.925 249.59324 249.59324 32021.261 32021.261 -922.10857 -922.10857 Loop time of 378.636 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.177 hours/ns, 2.641 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 378.52 | 378.52 | 378.52 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025335 | 0.025335 | 0.025335 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084355 | 0.084355 | 0.084355 | 0.0 | 0.02 Other | | 0.01088 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220658 ave 220658 max 220658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220658 Ave neighs/atom = 110.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.181497110677, Press = 0.74064204216911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -21572.433 -21572.433 -21636.925 -21636.925 249.59324 249.59324 32021.261 32021.261 -922.10857 -922.10857 60000 -21571.543 -21571.543 -21637.256 -21637.256 254.31714 254.31714 31988.208 31988.208 1881.896 1881.896 Loop time of 375.99 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.442 hours/ns, 2.660 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 375.87 | 375.87 | 375.87 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024554 | 0.024554 | 0.024554 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083943 | 0.083943 | 0.083943 | 0.0 | 0.02 Other | | 0.01087 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220930 ave 220930 max 220930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220930 Ave neighs/atom = 110.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189226384019, Press = 0.321306350862377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -21571.543 -21571.543 -21637.256 -21637.256 254.31714 254.31714 31988.208 31988.208 1881.896 1881.896 61000 -21573.292 -21573.292 -21637.613 -21637.613 248.92817 248.92817 32016.082 32016.082 -463.00817 -463.00817 Loop time of 377.719 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.922 hours/ns, 2.647 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 377.6 | 377.6 | 377.6 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024966 | 0.024966 | 0.024966 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084546 | 0.084546 | 0.084546 | 0.0 | 0.02 Other | | 0.01081 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220984 ave 220984 max 220984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220984 Ave neighs/atom = 110.492 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.200035615682, Press = 1.84401986947703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -21573.292 -21573.292 -21637.613 -21637.613 248.92817 248.92817 32016.082 32016.082 -463.00817 -463.00817 62000 -21569.043 -21569.043 -21637.206 -21637.206 263.79446 263.79446 32032.142 32032.142 -1741.6013 -1741.6013 Loop time of 377.49 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.858 hours/ns, 2.649 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 377.37 | 377.37 | 377.37 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026415 | 0.026415 | 0.026415 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.084331 | 0.084331 | 0.084331 | 0.0 | 0.02 Other | | 0.01088 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220796 ave 220796 max 220796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220796 Ave neighs/atom = 110.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.211054817412, Press = 0.624145042275682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -21569.043 -21569.043 -21637.206 -21637.206 263.79446 263.79446 32032.142 32032.142 -1741.6013 -1741.6013 63000 -21574.075 -21574.075 -21638.785 -21638.785 250.43461 250.43461 31995.326 31995.326 875.86892 875.86892 Loop time of 377.804 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.946 hours/ns, 2.647 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 377.68 | 377.68 | 377.68 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024817 | 0.024817 | 0.024817 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083815 | 0.083815 | 0.083815 | 0.0 | 0.02 Other | | 0.01143 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220590 ave 220590 max 220590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220590 Ave neighs/atom = 110.295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.221834414164, Press = 1.14069709196772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -21574.075 -21574.075 -21638.785 -21638.785 250.43461 250.43461 31995.326 31995.326 875.86892 875.86892 64000 -21571.377 -21571.377 -21636.301 -21636.301 251.26185 251.26185 32024.233 32024.233 -1004.4343 -1004.4343 Loop time of 376.638 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.622 hours/ns, 2.655 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 376.52 | 376.52 | 376.52 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024924 | 0.024924 | 0.024924 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.084792 | 0.084792 | 0.084792 | 0.0 | 0.02 Other | | 0.011 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221000 ave 221000 max 221000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221000 Ave neighs/atom = 110.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.222653683443, Press = 0.865336562440448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -21571.377 -21571.377 -21636.301 -21636.301 251.26185 251.26185 32024.233 32024.233 -1004.4343 -1004.4343 65000 -21573.063 -21573.063 -21640.957 -21640.957 262.7561 262.7561 31997.929 31997.929 506.66127 506.66127 Loop time of 378.588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.163 hours/ns, 2.641 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 378.47 | 378.47 | 378.47 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025761 | 0.025761 | 0.025761 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.083861 | 0.083861 | 0.083861 | 0.0 | 0.02 Other | | 0.01191 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220514 ave 220514 max 220514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220514 Ave neighs/atom = 110.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.242634032095, Press = 0.461783213299787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -21573.063 -21573.063 -21640.957 -21640.957 262.7561 262.7561 31997.929 31997.929 506.66127 506.66127 66000 -21574.034 -21574.034 -21637.418 -21637.418 245.30411 245.30411 31997.219 31997.219 927.4058 927.4058 Loop time of 378.252 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.070 hours/ns, 2.644 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 378.13 | 378.13 | 378.13 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024632 | 0.024632 | 0.024632 | 0.0 | 0.01 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.087889 | 0.087889 | 0.087889 | 0.0 | 0.02 Other | | 0.01095 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221120 ave 221120 max 221120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221120 Ave neighs/atom = 110.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.25125320548, Press = 2.27201936312616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -21574.034 -21574.034 -21637.418 -21637.418 245.30411 245.30411 31997.219 31997.219 927.4058 927.4058 67000 -21572.073 -21572.073 -21636.49 -21636.49 249.29688 249.29688 32029.678 32029.678 -1401.2477 -1401.2477 Loop time of 373.489 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 103.747 hours/ns, 2.677 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.37 | 373.37 | 373.37 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0247 | 0.0247 | 0.0247 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.085607 | 0.085607 | 0.085607 | 0.0 | 0.02 Other | | 0.01101 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220942 ave 220942 max 220942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220942 Ave neighs/atom = 110.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.211977973981, Press = 0.52969558913578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -21572.073 -21572.073 -21636.49 -21636.49 249.29688 249.29688 32029.678 32029.678 -1401.2477 -1401.2477 68000 -21573.586 -21573.586 -21637.483 -21637.483 247.29143 247.29143 32001.528 32001.528 600.31793 600.31793 Loop time of 374.507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 104.030 hours/ns, 2.670 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 374.39 | 374.39 | 374.39 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024863 | 0.024863 | 0.024863 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084608 | 0.084608 | 0.084608 | 0.0 | 0.02 Other | | 0.01104 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220570 ave 220570 max 220570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220570 Ave neighs/atom = 110.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190211989339, Press = 0.961551055549467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -21573.586 -21573.586 -21637.483 -21637.483 247.29143 247.29143 32001.528 32001.528 600.31793 600.31793 69000 -21572.663 -21572.663 -21636.767 -21636.767 248.08899 248.08899 32020.985 32020.985 -858.16781 -858.16781 Loop time of 373.937 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 103.871 hours/ns, 2.674 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.82 | 373.82 | 373.82 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024667 | 0.024667 | 0.024667 | 0.0 | 0.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.083704 | 0.083704 | 0.083704 | 0.0 | 0.02 Other | | 0.01105 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220752 ave 220752 max 220752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220752 Ave neighs/atom = 110.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.194695748422, Press = 0.726735013806507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -21572.663 -21572.663 -21636.767 -21636.767 248.08899 248.08899 32020.985 32020.985 -858.16781 -858.16781 70000 -21572.21 -21572.21 -21636.68 -21636.68 249.50603 249.50603 31983.628 31983.628 2167.304 2167.304 Loop time of 371.829 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.286 hours/ns, 2.689 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 371.71 | 371.71 | 371.71 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024598 | 0.024598 | 0.024598 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.084088 | 0.084088 | 0.084088 | 0.0 | 0.02 Other | | 0.0109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220598 ave 220598 max 220598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220598 Ave neighs/atom = 110.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.157285498373, Press = 0.90173023461283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -21572.21 -21572.21 -21636.68 -21636.68 249.50603 249.50603 31983.628 31983.628 2167.304 2167.304 71000 -21570.963 -21570.963 -21636.04 -21636.04 251.85617 251.85617 32031.475 32031.475 -1569.7601 -1569.7601 Loop time of 371.535 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 103.204 hours/ns, 2.692 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 371.42 | 371.42 | 371.42 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024825 | 0.024825 | 0.024825 | 0.0 | 0.01 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.083559 | 0.083559 | 0.083559 | 0.0 | 0.02 Other | | 0.01101 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221018 ave 221018 max 221018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221018 Ave neighs/atom = 110.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.146084422799, Press = 1.45487162981885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -21570.963 -21570.963 -21636.04 -21636.04 251.85617 251.85617 32031.475 32031.475 -1569.7601 -1569.7601 72000 -21569.275 -21569.275 -21635.574 -21635.574 256.58688 256.58688 32026.718 32026.718 -966.93323 -966.93323 Loop time of 370.509 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 102.919 hours/ns, 2.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.39 | 370.39 | 370.39 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02496 | 0.02496 | 0.02496 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083919 | 0.083919 | 0.083919 | 0.0 | 0.02 Other | | 0.01094 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220526 ave 220526 max 220526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220526 Ave neighs/atom = 110.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 32009.5854046282 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0